887	490	610	0:SP3_SP3_SP3	S	C	B	3:4:4:	3:4:4:1:	3:1:1:1:	C[6a]-3:B-4:C-4:	S-3:C-4:C-4:H-1:	S-3:Br-1:Br-1:Br-1:	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	C(SC[6a]B)(CH3)2(H)	B(SC[6a]C)(Br)3	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	C(SC[6a]B)(CH3)2(H)	B(SC[6a]C)(Br)3	109.7123	0.879	3	109.7123	0.772	3	109.7123	0.772	3	109.7123	0.772	3	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	3:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:S-3:H-1:H-1:	S(BC[6a]HH)(CH3)2	C(SBC)(H)3	B(C[6a]C[6a]2)(SCC)(H)2	S(BC[6a]HH)(CH3)2	C(SBC)(H)3	B(C[6a]C[6a]2)(SCC)(H)2	103.2150	1.860	2	103.2150	3.458	2	103.2150	3.458	2	103.2150	3.458	2	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	3:3:3:3:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:S-3:	S(BC[6a]3)(CH3)2	C(SBC)(H)3	B(C[6a]C[6a]2)3(SCC)	S(BC[6a]3)(CH3)2	C(SBC)(H)3	B(C[6a]C[6a]2)3(SCC)	109.0355	0.845	4	109.0355	0.713	4	109.0355	0.713	4	109.0355	0.713	4	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	4:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	B-4:S-3:Br-1:Br-1:	S(BBr2B)(CH3)2	C(SBC)(H)3	B(BBr2S)(SCC)(Br)2	S(BBr2B)(CH3)2	C(SBC)(H)3	B(BBr2S)(SCC)(Br)2	106.7265	2.337	2	106.7265	5.462	2	106.7265	5.462	2	104.7368	5.621	12	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	4:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	B-4:S-3:Cl-1:Cl-1:	S(BCl2B)(CH3)2	C(SBC)(H)3	B(BCl2S)(SCC)(Cl)2	S(BCl2B)(CH3)2	C(SBC)(H)3	B(BCl2S)(SCC)(Cl)2	105.1320	0.948	2	105.1320	0.898	2	105.1320	0.898	2	104.7368	5.621	12	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	4:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	B-4:S-3:I-1:I-1:	S(BBII)(CH3)2	C(SBC)(H)3	B(BIIS)(SCC)(I)2	S(BBII)(CH3)2	C(SBC)(H)3	B(BIIS)(SCC)(I)2	107.7590	2.895	2	107.7590	8.380	2	107.7590	8.380	2	104.7368	5.621	12	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	4:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6]-4:S-3:H-1:H-1:	S(BC[6]HH)(CH3)2	C(SBC)(H)3	B(C[6]N[6]2H)(SCC)(H)2	S(BC[6]HH)(CH3)2	C(SBC)(H)3	B(C[6]N[6]2H)(SCC)(H)2	103.1015	0.411	2	103.1015	0.169	2	103.1015	0.169	2	104.7368	5.621	12	106.1215	9.076	21	106.1215	9.076	21
887	490	610	0:SP3_SP3_SP3	S	C	B	4:4:4:	3:1:1:1:	4:3:1:1:	B-4:C-4:C-4:	S-3:H-1:H-1:H-1:	P-4:S-3:H-1:H-1:	S(BHHP)(CH3)2	C(SBC)(H)3	B(PBHH)(SCC)(H)2	S(BHHP)(CH3)2	C(SBC)(H)3	B(PBHH)(SCC)(H)2	102.8510	0.533	4	102.8510	0.285	4	102.8510	0.285	4	104.7368	5.621	12	106.1215	9.076	21	106.1215	9.076	21
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CFFH)	C(SC[6a]2)(F)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a]2)2(CFFH)	C(SC[6a]2)(F)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C){1|C<3>,1|C<4>,1|H<1>}	104.5095	3.087	2	104.5095	9.527	2	104.5095	9.527	2	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|Br<1>,1|H<1>,3|C<3>}	105.1560	0.512	2	104.5528	0.687	4	104.1480	1.422	7	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|H<1>,1|S<2>,3|C<3>}	103.9495	0.586	2	104.5528	0.687	4	104.1480	1.422	7	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|B<3>,1|H<1>,3|C<3>}	103.6570	0.000	1	103.6083	2.470	3	104.1480	1.422	7	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|B<4>,1|H<1>,3|C<3>}	105.1550	0.000	1	103.6083	2.470	3	104.1480	1.422	7	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|H<1>,1|S<2>,3|C<3>}	102.0130	0.000	1	103.6083	2.470	3	104.1480	1.422	7	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	102.2094	1.956	7	102.2094	3.826	7	102.7258	3.988	9	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a]2)2(CH3)	C(SC[6a]2)(H)3	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	104.5330	0.741	2	104.5330	0.549	2	102.7258	3.988	9	103.4771	3.548	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CCHH)	C(SC[6a]2)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a]2)2(CCHH)	C(SC[6a]2)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	102.3830	1.454	2	102.3830	2.114	2	102.3830	2.114	2	102.3830	2.114	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:2:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-3:	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SCO)	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SCO){2|C<3>}	96.9605	0.650	3	96.9605	0.423	3	96.9605	0.423	3	96.9605	0.423	3	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	93.5435	0.000	1	93.5435	0.000	1	94.0734	0.561	2	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	94.6032	0.000	1	94.6032	0.000	1	94.0734	0.561	2	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CFFH)(O)	C(SC[6a]O)(F)2(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CFFH)(O)	C(SC[6a]O)(F)2(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.2263	0.000	1	95.2263	0.000	1	95.2263	0.000	1	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SCO){2|H<1>,3|C<3>}	97.5429	1.128	3	97.5429	1.271	3	97.2852	1.113	4	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCO){1|H<1>,4|C<3>}	96.5119	0.000	1	96.5119	0.000	1	97.2852	1.113	4	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a,6a]C[5])(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a,6a]C[5])(C[6a]C[6a]H)(SCO){1|H<1>,4|C<3>}	98.4261	0.000	1	98.4261	0.000	1	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	98.4599	0.000	1	97.8294	0.738	6	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	97.7033	0.896	5	97.8294	0.738	6	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	97.8171	0.000	1	97.8171	0.000	1	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.7773	0.545	4	96.6694	0.281	5	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO){1|N<2>,2|C<3>}	96.2378	0.000	1	96.6694	0.281	5	97.4282	0.817	13	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SCO)	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SCO){1|O<1>,2|C<3>}	96.5298	0.889	2	96.5298	0.791	2	96.5298	0.791	2	96.9154	1.798	22	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:2:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	99.1645	0.000	1	99.1645	0.000	1	98.4501	1.021	2	98.4501	1.021	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:2:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	97.7357	0.000	1	97.7357	0.000	1	98.4501	1.021	2	98.4501	1.021	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.7068	0.000	1	95.7068	0.000	1	95.7068	0.000	1	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	100.4915	0.395	2	100.4915	0.156	2	100.4915	0.156	2	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	97.6179	0.000	1	97.6179	0.000	1	97.5498	0.365	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	96.7313	0.626	2	96.7313	0.392	2	97.5498	0.365	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.8635	0.287	5	97.8635	0.082	5	97.5498	0.365	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	N[5]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.0615	1.673	2	98.0615	2.799	2	98.0615	2.799	2	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.4946	0.000	1	95.4946	0.000	1	96.4112	3.065	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.8781	2.813	3	95.8781	7.916	3	96.4112	3.065	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.2019	0.000	1	96.2019	0.000	1	96.4112	3.065	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	97.7114	0.701	2	97.7114	0.491	2	96.4112	3.065	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.5362	0.000	1	96.5362	0.000	1	96.4112	3.065	8	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]O)2(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]O)2(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.7076	1.355	6	96.7076	1.837	6	96.7076	1.837	6	97.2128	2.652	27	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:4:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.8535	0.000	1	97.8535	0.000	1	98.9618	1.417	9	98.9618	1.417	9	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:4:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	101.6960	0.000	1	101.6960	0.000	1	98.9618	1.417	9	98.9618	1.417	9	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:4:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	97.9452	0.017	2	97.9452	0.000	2	98.9618	1.417	9	98.9618	1.417	9	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:3:4:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	99.0432	0.364	5	99.0432	0.133	5	98.9618	1.417	9	98.9618	1.417	9	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.4633	0.597	2	95.4633	0.356	2	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	97.7200	0.000	1	97.7200	0.000	1	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	98.7907	0.000	1	97.8593	1.735	2	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|H<1>,2|C<3>}	96.9279	0.000	1	97.8593	1.735	2	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.7551	0.118	2	98.7551	0.014	2	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.6244	1.282	17	97.6244	1.643	17	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	97.7386	0.000	1	97.7386	0.000	1	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO){1|C<3>,2|H<1>}	98.1448	0.000	1	98.1448	0.000	1	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.4080	0.000	1	96.4080	0.000	1	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.2594	0.000	1	98.2594	0.000	1	97.5729	1.574	28	97.5729	1.574	28	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:3:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.3318	0.000	1	98.3318	0.000	1	98.7437	0.339	2	98.7479	0.497	4	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:3:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	99.1556	0.000	1	99.1556	0.000	1	98.7437	0.339	2	98.7479	0.497	4	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:3:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	99.5114	0.000	1	99.5114	0.000	1	98.7521	1.153	2	98.7479	0.497	4	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:3:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.9928	0.000	1	97.9928	0.000	1	98.7521	1.153	2	98.7479	0.497	4	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:1:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.0323	0.000	1	98.0323	0.000	1	98.0323	0.000	1	98.0323	0.000	1	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SCO)	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SCO){1|C<3>,1|H<1>,2|C<4>}	101.3350	0.379	2	101.3350	0.144	2	101.3350	0.144	2	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO){1|Cl<1>,1|H<1>,3|C<3>}	101.6585	0.265	2	101.7892	0.062	4	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO){1|H<1>,1|O<2>,3|C<3>}	101.9200	0.216	2	101.7892	0.062	4	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	100.4020	1.344	2	100.4020	1.805	2	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	101.5297	0.283	3	101.5297	0.080	3	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)2(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]C)2(SCO){1|C<3>,1|C<4>,1|H<1>}	103.4590	1.158	2	103.4590	1.342	2	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	102.2980	0.218	2	102.2980	0.047	2	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,1|C<4>,1|H<1>}	98.9653	0.000	1	100.5341	1.846	3	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	3:4:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|H<1>,2|C<3>}	101.3185	0.028	2	100.5341	1.846	3	101.6041	1.437	16	101.5742	1.284	18	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C-4:S-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CClCH)(O)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CClCH)(O)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.0866	1.082	2	98.0866	1.171	2	98.0866	1.171	2	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.8375	0.000	1	98.8375	0.000	1	98.8384	0.000	2	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	98.8392	0.000	1	98.8392	0.000	1	98.8384	0.000	2	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[5]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.7446	0.603	2	97.7446	0.363	2	97.7446	0.363	2	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]C)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]C)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.8409	0.000	1	97.8409	0.000	1	96.6554	1.744	7	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2O)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2O)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	95.1171	0.538	2	95.1171	0.289	2	96.6554	1.744	7	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.5123	1.292	2	97.5123	1.669	2	96.6554	1.744	7	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:1:1:	3:3:3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	96.7440	0.940	2	96.7440	0.884	2	96.6554	1.744	7	97.3790	1.766	13	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:	4:3:4:4:	3:3:3:	C[6a]-3:C-4:O-1:	C-4:S-3:C-4:C-4:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]HO)(SC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]HO)(SC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:N-2:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C(SC[6a]N)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SCN)	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C(SC[6a]N)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SCN){1|H<1>,3|C<3>}	99.4519	0.000	1	99.4519	0.000	1	99.4519	0.000	1	98.5280	1.707	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:O-2:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)(OMn)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CH3)(OMn)	C(SC[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	97.6040	0.000	1	97.6040	0.000	1	97.6040	0.000	1	98.5280	1.707	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SCN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SCN){1|C<3>,2|H<1>}	100.0150	0.137	8	100.0150	0.019	8	99.9336	0.024	14	99.8769	0.090	16	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(SCN)	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(SCN){1|C<3>,2|H<1>}	99.8252	0.102	6	99.8252	0.010	6	99.9336	0.024	14	99.8769	0.090	16	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:O-2:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(OSn)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO)	S(C[6a]C[6a]2)(CC[6a]HH)(OSn)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	99.4800	0.829	2	99.4800	0.687	2	99.4800	0.687	2	99.8769	0.090	16	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:N-2:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(NS)	C(SC[6a]N)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCN)	S(C[6a]C[6a]2)(CCHH)(NS)	C(SC[6a]N)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCN){1|C<3>,2|H<1>}	100.9505	0.479	2	100.9505	0.229	2	100.9505	0.229	2	100.9505	0.229	2	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CClHH)(CH3)	C(SC[6a]C)(Cl)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCC)	S(C[6a]C[6a]2)(CClHH)(CH3)	C(SC[6a]C)(Cl)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCC){1|C<3>,2|H<1>}	102.3675	1.685	2	102.3675	2.839	2	102.3675	2.839	2	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCC)	S(C[6a]C[6a,6a]C[6a])(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCC){1|B<4>,1|H<1>,3|C<3>}	103.2052	0.584	4	103.2052	0.341	4	103.2052	0.341	4	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(CH3)	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(SCC)	S(C[6a]C[6a]2)(CCHH)(CH3)	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(SCC){1|C<3>,2|H<1>}	104.4493	0.543	3	104.4493	0.295	3	103.8431	3.535	27	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CClHH)(CH3)	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCC)	S(C[6a]C[6a]2)(CClHH)(CH3)	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCC){1|C<3>,2|H<1>}	104.4605	0.655	2	104.4605	0.430	2	103.8431	3.535	27	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(SCC)	S(C[6a]C[6a]2)(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(SCC){1|C<3>,2|H<1>}	103.6130	3.524	2	103.6130	12.420	2	103.8431	3.535	27	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(SCC)	S(C[6a]C[6a]2)(CH3)2	C(SC[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(SCC){1|C<3>,2|H<1>}	103.7134	2.002	20	103.7134	4.008	20	103.8431	3.535	27	103.6763	3.151	33	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:4:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	S-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(CCHH)(CH3)	C(SC[6a]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCC)	S(C[6a]C[6a]2)(CCHH)(CH3)	C(SC[6a]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCC){1|C<3>,2|H<1>}	103.9033	0.929	3	103.9033	0.862	3	103.9033	0.862	3	103.9033	0.862	3	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:4:	3:4:4:1:	3:3:3:	C[6a]-3:B-4:C-4:	S-3:C-4:C-4:H-1:	C[5a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	C(SC[6a]B)(CH3)2(H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC)	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	C(SC[6a]B)(CH3)2(H)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	101.7647	1.146	3	101.7647	1.313	3	101.7647	1.313	3	101.7647	1.313	3	99.7827	9.094	209	99.7827	9.094	209
887	490	643	0:SP3_SP2_SP3	S	C	C[6a]	4:3:1:	4:3:1:1:	3:3:3:	C-4:C[6a]-3:O-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-3:	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	97.8771	2.351	2	97.8771	5.528	2	97.8771	5.528	2	97.8771	5.528	2	99.7827	9.094	209	99.7827	9.094	209
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-3:	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO)	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO){2|C<3>}	96.1707	0.000	1	96.1707	0.000	1	96.6647	0.488	2	96.6647	0.488	2	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-3:	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO)	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO){2|H<1>}	97.1588	0.000	1	97.1588	0.000	1	96.6647	0.488	2	96.6647	0.488	2	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:S-3:	S(C[5a]C[5a]2)(CF3)(O)	C(SC[5a]O)(F)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	S(C[5a]C[5a]2)(CF3)(O)	C(SC[5a]O)(F)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	95.4082	0.000	1	95.4082	0.000	1	95.4082	0.000	1	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	98.5280	0.498	3	98.5280	0.248	3	98.1166	0.386	82	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO){3|C<3>}	98.7028	0.000	1	98.7028	0.000	1	98.1166	0.386	82	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	97.8655	0.549	43	97.8655	0.301	43	98.1166	0.386	82	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	98.3731	0.600	35	98.3731	0.361	35	98.1166	0.386	82	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:1:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:S-3:	S(C[5a]C[5a]N[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	S(C[5a]C[5a]N[5a])(CH3)(O)	C(SC[5a]O)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	98.5772	0.000	1	98.5772	0.000	1	98.5772	0.000	1	98.0898	0.467	84	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-3:	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO){2|C<3>}	96.8874	0.000	1	96.8874	0.000	1	97.5825	1.125	5	97.5825	1.125	5	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:3:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-3:	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	97.7563	1.140	4	97.7563	1.299	4	97.5825	1.125	5	97.5825	1.125	5	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){1|C<4>,1|H<1>,2|C<3>}	99.4966	0.000	1	99.9558	0.432	3	99.9558	0.432	3	99.9558	0.432	3	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:3:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){2|C<3>,2|H<1>}	100.1853	0.741	2	99.9558	0.432	3	99.9558	0.432	3	99.9558	0.432	3	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:4:1:1:	3:2:3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:S-3:	S(C[5a]C[5a]N[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO)	S(C[5a]C[5a]N[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO){2|C<3>}	97.7362	0.000	1	97.7362	0.000	1	97.7362	0.000	1	97.7362	0.000	1	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	96.6843	0.000	1	96.6843	0.000	1	97.8837	0.394	22	97.8837	0.394	22	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	98.0028	0.521	20	98.0028	0.271	20	97.8837	0.394	22	97.8837	0.394	22	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:4:1:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	96.7005	0.000	1	96.7005	0.000	1	97.8837	0.394	22	97.8837	0.394	22	98.0652	0.622	118	98.0652	0.622	118
887	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:	3:4:4:1:	3:3:3:	C[5a]-3:C-4:O-1:	S-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(SC[5a]O)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(SC[5a]O)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	99.8576	0.000	1	99.8576	0.000	1	99.8576	0.000	1	99.8576	0.000	1	98.0652	0.622	118	98.0652	0.622	118
887	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:	3:3:1:1:	3:2:3:	C[6]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	C[6]-3:C[6]-2:S-3:	S(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6]O)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(SCO)	S(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6]O)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(SCO){1|C<3>,2|H<1>}	97.2747	0.000	1	97.2747	0.000	1	97.2747	0.000	1	97.2747	0.000	1	102.6894	33.543	7	102.6894	33.543	7
887	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:	3:4:1:1:	3:3:3:	C[6]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	N[6]-3:C[6]-3:S-3:	S(C[6]C[6]N[6])(CCHH)(O)	C(SC[6]O)(CCHH)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SCO)	S(C[6]C[6]N[6])(CCHH)(O)	C(SC[6]O)(CCHH)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SCO){1|C<3>,2|H<1>}	94.3972	0.000	1	94.3972	0.000	1	94.3972	0.000	1	94.3972	0.000	1	102.6894	33.543	7	102.6894	33.543	7
887	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:	4:3:1:1:	3:4:3:	C[6]-3:C-4:O-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[6,6]-3:C[6]-4:S-3:	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]HH)(SCO)	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]HH)(SCO){2|C<4>,2|H<1>,3|C<3>}	98.3756	0.000	1	98.3756	0.000	1	98.3756	0.000	1	98.3756	0.000	1	102.6894	33.543	7	102.6894	33.543	7
887	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:4:	3:1:1:1:	3:3:3:	C[6]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-3:	S(C[6]C[6]2)(CH3)2	C(SC[6]C)(H)3	C[6](C[6]C[6]O)(C[6]N[6]O)(SCC)	S(C[6]C[6]2)(CH3)2	C(SC[6]C)(H)3	C[6](C[6]C[6]O)(C[6]N[6]O)(SCC){2|C<4>,2|H<1>}	107.1945	1.062	4	107.1945	1.129	4	107.1945	1.129	4	107.1945	1.129	4	102.6894	33.543	7	102.6894	33.543	7
887	490	786	0:SP3_SP3_SP3	S	C	B[5]	4:4:4:	3:1:1:1:	3:4:4:3:	B[5]-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:S-3:	S(B[5]C[6a]C[5]2)(CH3)2	C(SB[5]C)(H)3	B[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]P[5]CH)(SCC)	S(B[5]C[6a]C[5]2)(CH3)2	C(SB[5]C)(H)3	B[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]P[5]CH)(SCC){1|B<4>,2|F<1>,2|H<1>,3|C<3>}	106.2040	2.561	2	106.2040	6.559	2	106.2040	6.559	2	106.2040	6.559	2	106.2040	6.559	2	106.2040	6.559	2
887	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-3:	S(C[5]C[5]2)(CH3)2	C(SC[5]C)(H)3	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(SCC)	S(C[5]C[5]2)(CH3)2	C(SC[5]C)(H)3	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(SCC){1|H<1>,2|C<4>}	105.4515	0.067	2	105.4515	0.005	2	105.9436	0.532	8	105.9436	0.532	8	105.9436	0.532	8	105.9436	0.532	8
887	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:4:	3:1:1:1:	3:3:3:	C[5]-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-3:	S(C[5]C[5]2)(CH3)2	C(SC[5]C)(H)3	C[5](C[5]C[5,6a]O)2(SCC)	S(C[5]C[5]2)(CH3)2	C(SC[5]C)(H)3	C[5](C[5]C[5,6a]O)2(SCC){2|C<3>}	106.1077	0.784	6	106.1077	0.614	6	105.9436	0.532	8	105.9436	0.532	8	105.9436	0.532	8	105.9436	0.532	8
887	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:	3:3:1:1:	4:3:3:	N[6]-3:C-4:O-1:	C[6a]-3:S-3:F-1:F-1:	C[6]-4:C[6]-3:S-3:	S(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(SN[6]O)(F)2	N[6](C[6]C[6]HO)(C[6]C[6]C)(SCO)	S(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(SN[6]O)(F)2	N[6](C[6]C[6]HO)(C[6]C[6]C)(SCO){1|C<4>,3|H<1>}	102.3080	0.000	1	102.3080	0.000	1	102.3080	0.000	1	102.3080	0.000	1	103.2445	0.959	4	103.2445	0.959	4
887	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:	3:4:4:4:	4:3:3:	N[6]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6]-4:C[6]-3:S-3:	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO)	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO){2|H<1>,4|C<3>}	103.5567	0.924	3	103.5567	0.854	3	103.5567	0.854	3	103.5567	0.854	3	103.2445	0.959	4	103.2445	0.959	4
887	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:	3:4:4:4:	4:3:3:	N[6]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6]-4:C[6]-3:S-3:	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO)	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO){2|H<1>,4|C<3>}	102.6450	0.037	2	102.6450	0.001	2	102.6450	0.001	2	102.6450	0.001	2	101.6762	1.515	4	101.6762	1.515	4
887	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:	3:4:4:4:	4:4:3:	N[6]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	C[6,6]-4:C[6]-4:S-3:	S(N[6]C[6,6]C[6])(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO)	S(N[6]C[6,6]C[6])(CC3)(O)	C(SN[6]O)(CH3)3	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO){1|C<4>,4|C<3>}	100.7075	0.889	2	100.7075	0.790	2	100.7075	0.790	2	100.7075	0.790	2	101.6762	1.515	4	101.6762	1.515	4
887	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	O(SCN)	106.4565	0.456	2	106.4565	0.208	2	105.6194	0.682	8	105.6194	0.682	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:	4:4:4:3:	3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	O(SCN)	105.3403	0.734	6	105.3403	0.539	6	105.6194	0.682	8	105.6194	0.682	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CC[6a]C)(CH3)(O)	C(SCO)(H)3	O(SCC)	S(CC[6a]C)(CH3)(O)	C(SCO)(H)3	O(SCC)	106.1940	0.000	1	106.1940	0.000	1	106.1940	0.000	1	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:F-1:F-1:F-1:	S-3:	S(C[5a]C[5a]2)(CF3)(O)	C(SC[5a]O)(F)3	O(SC[5a]C)	S(C[5a]C[5a]2)(CF3)(O)	C(SC[5a]O)(F)3	O(SC[5a]C)	105.7370	0.000	1	105.7370	0.000	1	105.7370	0.000	1	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	106.2246	0.606	82	106.2246	0.367	82	106.2368	0.426	85	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[5a]C[5a]N[5a])(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	S(C[5a]C[5a]N[5a])(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	104.6110	0.000	1	104.6110	0.000	1	106.2368	0.426	85	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	S(C[5a]N[5a]2)(CH3)(O)	C(SC[5a]O)(H)3	O(SC[5a]C)	107.5495	0.069	2	107.5495	0.005	2	106.2368	0.426	85	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:Cl-1:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CClHH)(O)	C(SC[6a]O)(Cl)(H)2	O(SC[6a]C)	105.4990	0.505	2	105.4990	0.255	2	105.4990	0.255	2	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:F-1:F-1:H-1:	S-3:	S(C[6a]C[6a]2)(CFFH)(O)	C(SC[6a]O)(F)2(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CFFH)(O)	C(SC[6a]O)(F)2(H)	O(SC[6a]C)	103.3760	0.000	1	103.3760	0.000	1	103.3760	0.000	1	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	105.5175	0.475	4	105.5175	0.225	4	105.5586	1.475	22	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	105.5740	1.242	13	105.5740	1.543	13	105.5586	1.475	22	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	S(C[6a]C[6a]N[6a])(CH3)(O)	C(SC[6a]O)(H)3	O(SC[6a]C)	105.5516	1.716	5	105.5516	2.943	5	105.5586	1.475	22	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	S-3:F-1:F-1:F-1:	S-3:	S(N[5]C[5]2)(CF3)(O)	C(SN[5]O)(F)3	O(SN[5]C)	S(N[5]C[5]2)(CF3)(O)	C(SN[5]O)(F)3	O(SN[5]C)	102.9630	0.000	1	102.9630	0.000	1	102.9630	0.000	1	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(N[5]C[5]2)(CH3)(O)	C(SN[5]O)(H)3	O(SN[5]C)	S(N[5]C[5]2)(CH3)(O)	C(SN[5]O)(H)3	O(SN[5]C)	106.5440	0.000	1	106.5440	0.000	1	106.5440	0.000	1	106.0371	0.823	114	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-2:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC)(H)2	O(SC[6a]C)	106.4170	0.000	1	106.4170	0.000	1	106.1290	0.166	2	106.1290	0.166	2	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-2:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN)(H)2	O(SC[6a]C)	105.8410	0.000	1	105.8410	0.000	1	106.1290	0.166	2	106.1290	0.166	2	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	O(SC[5a]C)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(SC[5a]O)(H)2	O(SC[5a]C)	106.1006	0.710	5	106.1006	0.504	5	106.1006	0.504	5	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CCH)(H)2	O(SC[5a]C)	104.9667	1.203	3	104.9667	1.446	3	104.9667	1.446	3	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6]O)(H)2	O(SC[6]C)	S(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6]O)(H)2	O(SC[6]C)	106.9740	0.000	1	106.9740	0.000	1	106.9740	0.000	1	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-3:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(SC[6a]O)(H)2	O(SC[6a]C)	105.6650	0.000	1	105.6650	0.000	1	105.6650	0.000	1	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-3:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(SC[6a]O)(H)2	O(SC[6a]C)	104.2300	0.624	2	104.2300	0.389	2	104.2300	0.389	2	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(H)2	O(SC[6a]C)	106.4519	0.582	8	106.4519	0.339	8	106.4519	0.339	8	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	N[5]-3:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CN[5]HH)(O)	C(N[5]C[5]2)(SC[6a]O)(H)2	O(SC[6a]C)	104.0415	1.032	2	104.0415	1.064	2	104.0415	1.064	2	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC[5]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CC[5]O)(H)2	O(SC[6a]C)	106.4390	0.000	1	106.4390	0.000	1	105.9322	2.647	8	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CNO)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CNO)(H)2	O(SC[6a]C)	106.1480	0.626	3	106.1480	0.392	3	105.9322	2.647	8	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN[5]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CN[5]O)(H)2	O(SC[6a]C)	108.3900	0.000	1	108.3900	0.000	1	105.9322	2.647	8	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(COO)(H)2	O(SC[6a]C)	104.7283	1.865	3	104.7283	3.479	3	105.9322	2.647	8	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]O)2(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CHHS)(O)	C(SC[6a]O)2(H)2	O(SC[6a]C)	105.4257	0.719	6	105.4257	0.517	6	105.4257	0.517	6	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:O-1:	C[6a]-3:S-3:F-1:F-1:	S-3:	S(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(SN[6]O)(F)2	O(SN[6]C)	S(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(SN[6]O)(F)2	O(SN[6]C)	102.7470	0.000	1	102.7470	0.000	1	102.7470	0.000	1	105.6475	1.604	37	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	O(SC[6a]C)	107.4240	0.000	1	107.4240	0.000	1	107.0018	0.498	9	107.0018	0.498	9	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	O(SC[6a]C)	105.9910	0.000	1	105.9910	0.000	1	107.0018	0.498	9	107.0018	0.498	9	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:S-3:C-4:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	O(SC[6a]C)	107.0859	0.675	7	107.0859	0.456	7	107.0018	0.498	9	107.0018	0.498	9	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	O(SC[5a]C)	106.8850	0.541	22	106.8850	0.293	22	106.8892	0.280	23	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[5a]C[5a]N[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	O(SC[5a]C)	S(C[5a]C[5a]N[5a])(CCHH)(O)	C(SC[5a]O)(CH3)(H)2	O(SC[5a]C)	106.9820	0.000	1	106.9820	0.000	1	106.8892	0.280	23	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6]C[6]N[6])(CCHH)(O)	C(SC[6]O)(CCHH)(H)2	O(SC[6]C)	S(C[6]C[6]N[6])(CCHH)(O)	C(SC[6]O)(CCHH)(H)2	O(SC[6]C)	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCCH)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCCH)(H)2	O(SC[6a]C)	107.5825	1.561	2	107.5825	2.435	2	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHH)(H)2	O(SC[6a]C)	106.4340	1.208	5	106.4340	1.460	5	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHO)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CCHO)(H)2	O(SC[6a]C)	105.3019	0.952	17	105.3019	0.907	17	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CH3)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CH3)(H)2	O(SC[6a]C)	106.0160	0.000	1	106.0160	0.000	1	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHO)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHO)(H)2	O(SC[6a]C)	104.6940	0.000	1	104.6940	0.000	1	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHP)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHP)(H)2	O(SC[6a]C)	105.7940	0.000	1	105.7940	0.000	1	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHS)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(SC[6a]O)(CHHS)(H)2	O(SC[6a]C)	106.7190	0.000	1	106.7190	0.000	1	105.7390	1.384	28	106.2299	1.221	52	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:S-3:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	O(SC[6a]C)	106.3400	0.000	1	106.3400	0.000	1	106.1300	0.088	2	104.9355	1.951	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:S-3:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	O(SC[6a]C)	105.9200	0.000	1	105.9200	0.000	1	106.1300	0.088	2	104.9355	1.951	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-3:H-1:	S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	O(SC[6a]C)	103.5710	0.000	1	103.5710	0.000	1	103.7410	0.058	2	104.9355	1.951	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-3:H-1:	S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)(CNO)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)(CNO)(H)	O(SC[6a]C)	103.9110	0.000	1	103.9110	0.000	1	103.7410	0.058	2	104.9355	1.951	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:O-1:	S-3:C-4:C-4:H-1:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(SC[5a]O)(CH3)2(H)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C(SC[5a]O)(CH3)2(H)	O(SC[5a]C)	107.1360	0.000	1	107.1360	0.000	1	107.1360	0.000	1	107.9030	1.177	2	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:H-1:	S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)2(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCCH)(O)	C(SC[6a]O)(CH3)2(H)	O(SC[6a]C)	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	107.9030	1.177	2	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C(SC[6a]O)(CH3)3	O(SC[6a]C)	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C(SC[6a]O)(CH3)3	O(SC[6a]C)	105.9535	0.298	2	105.9535	0.089	2	105.7763	0.301	18	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C(SC[6a]O)(CH3)3	O(SC[6a]C)	105.7541	0.575	16	105.7541	0.330	16	105.7763	0.301	18	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[3]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[3]C[3,5]C[3])(CC3)(O)	C(SN[3]O)(CH3)3	O(SN[3]C)	S(N[3]C[3,5]C[3])(CC3)(O)	C(SN[3]O)(CH3)3	O(SN[3]C)	107.2890	0.000	1	107.2890	0.000	1	106.7157	0.309	8	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[3]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[3]C[3]2)(CC3)(O)	C(SN[3]O)(CH3)3	O(SN[3]C)	S(N[3]C[3]2)(CC3)(O)	C(SN[3]O)(CH3)3	O(SN[3]C)	106.6339	0.546	7	106.6339	0.298	7	106.7157	0.309	8	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[5]C[5,6]C[5])(CC3)(O)	C(SN[5]O)(CH3)3	O(SN[5]C)	S(N[5]C[5,6]C[5])(CC3)(O)	C(SN[5]O)(CH3)3	O(SN[5]C)	105.7540	0.700	3	105.7540	0.491	3	105.8127	0.189	10	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[5]C[5]2)(CC3)(O)	C(SN[5]O)(CH3)3	O(SN[5]C)	S(N[5]C[5]2)(CC3)(O)	C(SN[5]O)(CH3)3	O(SN[5]C)	105.8379	0.342	7	105.8379	0.117	7	105.8127	0.189	10	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[6]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[6]C[6,6]C[6])(CC3)(O)	C(SN[6]O)(CH3)3	O(SN[6]C)	S(N[6]C[6,6]C[6])(CC3)(O)	C(SN[6]O)(CH3)3	O(SN[6]C)	106.2270	0.065	2	106.2270	0.004	2	106.0656	0.102	7	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	3:4:4:4:	3:	N[6]-3:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	O(SN[6]C)	S(N[6]C[6]2)(CC3)(O)	C(SN[6]O)(CH3)3	O(SN[6]C)	106.0010	0.365	5	106.0010	0.133	5	106.0656	0.102	7	106.0066	0.356	43	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:O-1:	C[5,5,6]-4:S-3:H-1:H-1:	S-3:	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	O(SC[6]C)	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	O(SC[6]C)	105.1260	0.000	1	105.1260	0.000	1	105.1260	0.000	1	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:S-3:Cl-1:H-1:	S-3:	S(C[6a]C[6a]2)(CClCH)(O)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	O(SC[6a]C)	S(C[6a]C[6a]2)(CClCH)(O)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	O(SC[6a]C)	106.6920	0.437	2	106.6920	0.191	2	106.6920	0.191	2	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[5]HH)(SC[6a]O)(H)2	O(SC[6a]C)	107.6430	0.000	1	107.6430	0.000	1	105.7210	7.388	2	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]HO)(SC[6a]O)(H)2	O(SC[6a]C)	103.7990	0.000	1	103.7990	0.000	1	105.7210	7.388	2	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[5]-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	O(SC[6a]C)	106.0040	0.123	2	106.0040	0.015	2	106.0040	0.015	2	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]C)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6,6a]N[6]C)(SC[6a]O)(H)2	O(SC[6a]C)	107.4530	0.000	1	107.4530	0.000	1	106.4386	0.571	7	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2O)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2O)(SC[6a]O)(H)2	O(SC[6a]C)	106.5840	0.249	2	106.5840	0.062	2	106.4386	0.571	7	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]C)(SC[6a]O)(H)2	O(SC[6a]C)	106.7880	0.163	2	106.7880	0.026	2	106.4386	0.571	7	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:O-1:	C[6]-4:S-3:H-1:H-1:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(SC[6a]O)(H)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]O[6]H)(SC[6a]O)(H)2	O(SC[6a]C)	105.4365	0.118	2	105.4365	0.014	2	106.4386	0.571	7	106.2164	1.045	14	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:3:4:4:	3:	C[6a]-3:C-4:O-1:	C-4:S-3:C-4:C-4:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]HO)(SC[6a]O)(CH3)2	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]HO)(SC[6a]O)(CH3)2	O(SC[6a]C)	105.4940	0.000	1	105.4940	0.000	1	105.4940	0.000	1	105.4940	0.000	1	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[3]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[3]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	104.2950	0.000	1	104.2950	0.000	1	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[4]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[4]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	104.7793	0.155	4	104.7793	0.024	4	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[4a]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[4a]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	106.9168	0.624	4	106.9168	0.390	4	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	104.9650	0.223	2	104.9650	0.050	2	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	106.1608	1.316	16	106.1608	1.731	16	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[6]C)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[6]C)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	104.7680	0.000	1	104.7680	0.000	1	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	104.7233	0.977	21	104.7233	0.954	21	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:	4:4:4:3:	3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	106.0273	0.417	7	106.0273	0.174	7	105.4595	1.483	56	105.4595	1.483	56	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:	3:1:1:1:	3:	C-4:O-1:O-1:	S-3:F-1:F-1:F-1:	S-3:	S(CF3)(O)2	C(SOO)(F)3	O(SCO)	S(CF3)(O)2	C(SOO)(F)3	O(SCO)	117.1345	3.683	2	117.1345	13.567	2	117.1345	13.567	2	117.1345	13.567	2	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:	4:3:1:1:	3:	C-4:O-1:O-1:	S-4:S-3:H-1:H-1:	S-3:	S(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	O(SCO)	S(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	O(SCO)	100.0028	1.850	8	100.0028	3.423	8	100.0028	3.423	8	100.0028	3.423	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:	4:4:3:1:	3:	C-4:N-2:O-1:	C-4:C-4:S-3:H-1:	S-3:	S(CCCH)(NC)(O)	C(CH3)2(SNO)(H)	O(SCN)	S(CCCH)(NC)(O)	C(CH3)2(SNO)(H)	O(SCN)	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:	4:4:4:3:	3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	O(SCN)	S(CC3)(NC)(O)	C(CH3)3(SNO)	O(SCN)	106.2772	0.847	58	106.2772	0.718	58	106.2772	0.718	58	106.2772	0.718	58	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CH3)(CCH)(O)	C(SCO)(H)3	O(SCC)	S(CH3)(CCH)(O)	C(SCO)(H)3	O(SCC)	106.1060	0.000	1	106.1060	0.000	1	105.7257	0.839	3	105.7257	0.839	3	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CH3)(CCS)(O)	C(SCO)(H)3	O(SCC)	S(CH3)(CCS)(O)	C(SCO)(H)3	O(SCC)	104.6810	0.000	1	104.6810	0.000	1	105.7257	0.839	3	105.7257	0.839	3	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:1:1:1:	3:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CH3)(CHH)(O)	C(SCO)(H)3	O(SCC)	S(CH3)(CHH)(O)	C(SCO)(H)3	O(SCC)	106.3900	0.000	1	106.3900	0.000	1	105.7257	0.839	3	105.7257	0.839	3	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6]-3:S-3:H-1:H-1:	S-3:	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	O(SCC)	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	O(SCC)	106.7060	1.655	2	106.7060	2.738	2	106.7060	2.738	2	105.2354	3.724	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:3:1:1:	3:	C-4:C-3:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	106.6260	1.829	2	106.6260	3.344	2	106.6260	3.344	2	105.2354	3.724	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C-3:S-3:F-1:F-1:	S-3:	S(CCFF)(NCH)(O)	C(CClF)(SNO)(F)2	O(SCN)	S(CCFF)(NCH)(O)	C(CClF)(SNO)(F)2	O(SCN)	102.3120	0.000	1	102.3120	0.000	1	102.3120	0.000	1	105.2354	3.724	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	3:3:1:1:	3:	C-4:N-3:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(SNO)(H)2	O(SCN)	S(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(SNO)(H)2	O(SCN)	104.3023	0.563	3	104.3023	0.317	3	104.3023	0.317	3	105.2354	3.724	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:3:1:1:	3:	C-4:C-3:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)(CCH)(O)	C(CCHN)(SCO)(H)2	O(SCC)	S(CCHH)(CCH)(O)	C(CCHN)(SCO)(H)2	O(SCC)	106.4930	0.000	1	106.4930	0.000	1	106.4930	0.000	1	104.0960	2.971	5	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:3:1:1:	3:	C-4:C[6a]-3:O-1:	C[5,5,6]-4:S-3:H-1:H-1:	S-3:	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	O(SC[6a]C)	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	O(SC[6a]C)	103.8700	0.853	2	103.8700	0.727	2	103.8700	0.727	2	104.0960	2.971	5	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:S-3:F-1:F-1:	S-3:	S(CCFF)(NCH)(O)	C(CCFF)(SNO)(F)2	O(SCN)	S(CCFF)(NCH)(O)	C(CCFF)(SNO)(F)2	O(SCN)	101.8160	0.000	1	101.8160	0.000	1	101.8160	0.000	1	104.0960	2.971	5	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:3:1:1:	3:	C-4:N-3:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)(NHH)(O)	C(CC[6a]HH)(SNO)(H)2	O(SCN)	S(CCHH)(NHH)(O)	C(CC[6a]HH)(SNO)(H)2	O(SCN)	104.4310	0.000	1	104.4310	0.000	1	104.4310	0.000	1	104.0960	2.971	5	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	O(SCN)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	O(SCN)	105.1144	1.041	10	105.1144	1.085	10	105.3303	0.838	180	105.3303	0.838	180	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	O(SCN)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	O(SCN)	105.3472	0.910	169	105.3472	0.829	169	105.3303	0.838	180	105.3303	0.838	180	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:	4:4:4:3:	3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CC3)(NCP)(O)	C(CH3)3(SNO)	O(SCN)	S(CC3)(NCP)(O)	C(CH3)3(SNO)	O(SCN)	104.6390	0.000	1	104.6390	0.000	1	105.3303	0.838	180	105.3303	0.838	180	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	S-3:D-1:D-1:D-1:	S-3:	S(CD3)2(O)	C(SCO)(D)3	O(SCC)	S(CD3)2(O)	C(SCO)(D)3	O(SCC)	106.2517	1.136	19	106.2517	1.291	19	106.2517	1.291	19	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CCHH)(CH3)(O)	C(SCO)(H)3	O(SCC)	S(CCHH)(CH3)(O)	C(SCO)(H)3	O(SCC)	107.5550	0.000	1	107.5550	0.000	1	106.0540	3.434	1642	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CC[6]HH)(CH3)(O)	C(SCO)(H)3	O(SCC)	S(CC[6]HH)(CH3)(O)	C(SCO)(H)3	O(SCC)	106.9770	0.000	1	106.9770	0.000	1	106.0540	3.434	1642	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(CH3)2(O)	C(SCO)(H)3	O(SCC)	S(CH3)2(O)	C(SCO)(H)3	O(SCC)	106.0525	1.854	1640	106.0525	3.436	1640	106.0540	3.434	1642	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C[5,5]-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)	C(SC[5,5]O)(H)3	O(SC[5,5]C)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)	C(SC[5,5]O)(H)3	O(SC[5,5]C)	105.9795	0.093	2	105.9795	0.009	2	105.9460	0.008	3	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C[5,5]-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[5,5]C[5,5]N[5]S[5])(CH3)(O)	C(SC[5,5]O)(H)3	O(SC[5,5]C)	S(C[5,5]C[5,5]N[5]S[5])(CH3)(O)	C(SC[5,5]O)(H)3	O(SC[5,5]C)	105.8790	0.000	1	105.8790	0.000	1	105.9460	0.008	3	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[6]C[6]2C)(CH3)(O)	C(SC[6]O)(H)3	O(SC[6]C)	S(C[6]C[6]2C)(CH3)(O)	C(SC[6]O)(H)3	O(SC[6]C)	105.4780	0.000	1	105.4780	0.000	1	106.2290	1.128	2	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:O-1:	S-3:H-1:H-1:H-1:	S-3:	S(C[6]N[5,6]C[6]H)(CH3)(O)	C(SC[6]O)(H)3	O(SC[6]C)	S(C[6]N[5,6]C[6]H)(CH3)(O)	C(SC[6]O)(H)3	O(SC[6]C)	106.9800	0.000	1	106.9800	0.000	1	106.2290	1.128	2	106.0563	3.399	1666	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:2:1:1:	3:	C-4:C-4:O-1:	S-3:S-2:H-1:H-1:	S-3:	S(CCHH)(CHHS)(O)	C(SCO)(SC)(H)2	O(SCC)	S(CCHH)(CHHS)(O)	C(SCO)(SC)(H)2	O(SCC)	107.4210	0.000	1	107.4210	0.000	1	107.4210	0.000	1	107.4210	0.000	1	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:2:3:1:	3:	C-4:C-4:O-1:	C-3:Se-2:S-3:H-1:	S-3:	S(CSeCH)(CCHH)(O)	C(CC[6a]O)(SeC[6a])(SCO)(H)	O(SCC)	S(CSeCH)(CCHH)(O)	C(CC[6a]O)(SeC[6a])(SCO)(H)	O(SCC)	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CCH)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CCH)(SCO)(H)2	O(SCC)	106.5665	0.360	2	106.5665	0.130	2	106.9108	0.393	10	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	S-3:	S(CC[6a]2H)(CCHH)(O)	C(CNO)(SCO)(H)2	O(SCC)	S(CC[6a]2H)(CCHH)(O)	C(CNO)(SCO)(H)2	O(SCC)	107.0899	0.662	7	107.0899	0.438	7	106.9108	0.393	10	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	S-3:	S(CC[6a]2H)(CCHH)(O)	C(COO)(SCO)(H)2	O(SCC)	S(CC[6a]2H)(CCHH)(O)	C(COO)(SCO)(H)2	O(SCC)	106.3460	0.000	1	106.3460	0.000	1	106.9108	0.393	10	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6]-3:S-3:H-1:H-1:	S-3:	S(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(SCO)(H)2	O(SCC)	S(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(SCO)(H)2	O(SCC)	106.7320	0.000	1	106.7320	0.000	1	106.7320	0.000	1	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CC3)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CC3)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	106.7216	0.675	5	106.7216	0.455	5	106.2596	1.706	36	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	107.6970	0.616	3	107.6970	0.380	3	106.2596	1.706	36	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:1:1:	3:	C-4:C-4:O-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	S(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(SCO)(H)2	O(SCC)	106.0231	1.338	28	106.0231	1.789	28	106.2596	1.706	36	106.4082	1.450	47	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:3:3:1:	3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:H-1:	S-3:	S(CC[6a]2H)(CCHH)(O)	C(C[6a]C[6a]2)2(SCO)(H)	O(SCC)	S(CC[6a]2H)(CCHH)(O)	C(C[6a]C[6a]2)2(SCO)(H)	O(SCC)	105.4714	0.590	8	105.4714	0.348	8	105.4714	0.348	8	105.4714	0.348	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[5]C[5]2Fe)(CCHH)(O)	C(SC[5]O)(CHHS)(H)2	O(SC[5]C)	S(C[5]C[5]2Fe)(CCHH)(O)	C(SC[5]O)(CHHS)(H)2	O(SC[5]C)	105.9790	1.352	2	105.9790	1.828	2	105.9790	1.828	2	106.4180	1.860	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:O-1:	S-3:C-4:H-1:H-1:	S-3:	S(C[6]C[6]O[6]H)(CCHH)(O)	C(SC[6]O)(CH3)(H)2	O(SC[6]C)	S(C[6]C[6]O[6]H)(CCHH)(O)	C(SC[6]O)(CH3)(H)2	O(SC[6]C)	106.8570	1.727	2	106.8570	2.982	2	106.8570	2.982	2	106.4180	1.860	4	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:O-1:	S-3:C-4:C-4:H-1:	S-3:	S(C[5]C[5]2Fe)(CCCH)(O)	C(SC[5]O)(CH3)2(H)	O(SC[5]C)	S(C[5]C[5]2Fe)(CCCH)(O)	C(SC[5]O)(CH3)2(H)	O(SC[5]C)	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:O-1:	S-3:C-4:C-4:C-4:	S-3:	S(C[5]C[5]2Fe)(CC3)(O)	C(SC[5]O)(CH3)3	O(SC[5]C)	S(C[5]C[5]2Fe)(CC3)(O)	C(SC[5]O)(CH3)3	O(SC[5]C)	106.2420	0.199	6	106.2420	0.040	6	106.2420	0.040	6	106.2420	0.040	6	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)(CC3)(O)	C(CCHO)(SCO)(H)2	O(SCC)	S(CCHH)(CC3)(O)	C(CCHO)(SCO)(H)2	O(SCC)	105.4940	0.000	1	105.4940	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)(CH3)(O)	C(CCHN)(SCO)(H)2	O(SCC)	S(CCHH)(CH3)(O)	C(CCHN)(SCO)(H)2	O(SCC)	106.4060	0.000	1	106.4060	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)(CHHS)(O)	C(CCHN)(SCO)(H)2	O(SCC)	S(CCHH)(CHHS)(O)	C(CCHN)(SCO)(H)2	O(SCC)	106.7930	0.000	1	106.7930	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CCHH)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CCHH)(SCO)(H)2	O(SCC)	106.8800	0.000	1	106.8800	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CCHN)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CCHN)(SCO)(H)2	O(SCC)	106.3110	0.167	2	106.3110	0.028	2	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CC[6a]HH)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CC[6a]HH)(SCO)(H)2	O(SCC)	106.9065	0.610	4	106.9065	0.372	4	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CH3)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CH3)(SCO)(H)2	O(SCC)	107.1130	0.000	1	107.1130	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CHHO)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CHHO)(SCO)(H)2	O(SCC)	105.6308	0.366	4	105.6308	0.134	4	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(O)	C(CHHS)(SCO)(H)2	O(SCC)	S(CCHH)2(O)	C(CHHS)(SCO)(H)2	O(SCC)	106.3720	0.233	2	106.3720	0.054	2	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CCHH)(O)	C(CCCH)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CCHH)(O)	C(CCCH)(SCO)(H)2	O(SCC)	106.1790	0.000	1	106.1790	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CCHH)(O)	C(CCHH)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CCHH)(O)	C(CCHH)(SCO)(H)2	O(SCC)	105.8410	0.000	1	105.8410	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CCHH)(O)	C(CHHS)(SCO)(H)2	O(SCC)	S(CC[6a]HH)(CCHH)(O)	C(CHHS)(SCO)(H)2	O(SCC)	105.8250	0.000	1	105.8250	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:3:1:1:	3:	C-4:C-4:O-1:	C-4:S-3:H-1:H-1:	S-3:	S(CSeCH)(CCHH)(O)	C(CH3)(SCO)(H)2	O(SCC)	S(CSeCH)(CCHH)(O)	C(CH3)(SCO)(H)2	O(SCC)	104.3700	0.000	1	104.3700	0.000	1	106.2103	0.539	21	106.2103	0.539	21	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CCHH)(CC3)(O)	C(CH3)3(SCO)	O(SCC)	S(CCHH)(CC3)(O)	C(CH3)3(SCO)	O(SCC)	105.8060	0.000	1	105.8060	0.000	1	107.0675	0.670	6	106.6029	1.237	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:4:4:3:	3:	C-4:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(CC[6a]HH)(CC3)(O)	C(CH3)3(SCO)	O(SCC)	S(CC[6a]HH)(CC3)(O)	C(CH3)3(SCO)	O(SCC)	107.3198	0.600	5	107.3198	0.360	5	107.0675	0.670	6	106.6029	1.237	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:	4:4:4:3:	3:	N-4:C-4:O-1:	C-4:C-4:C-4:S-3:	S-3:	S(NCHH)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	S(NCHH)(CC3)(O)	C(CH3)3(SNO)	O(SCN)	105.2090	0.355	2	105.2090	0.126	2	105.2090	0.126	2	106.6029	1.237	8	105.9820	2.987	2370	105.9820	2.987	2370
887	490	874	0:SP3_SP3_SP3	S	C	B[6]	4:4:4:	3:1:1:1:	3:3:3:1:	B[6]-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:S-3:H-1:	S(B[6]C[6,6a]2H)(CH3)2	C(SB[6]C)(H)3	B[6](C[6,6a]C[6,6a]C[6a])2(SCC)(H)	S(B[6]C[6,6a]2H)(CH3)2	C(SB[6]C)(H)3	B[6](C[6,6a]C[6,6a]C[6a])2(SCC)(H){1|B<4>,2|H<1>,4|C<3>}	103.8732	0.776	4	103.8732	0.603	4	104.5145	4.963	6	104.5145	4.963	6	104.5145	4.963	6	104.5145	4.963	6
887	490	874	0:SP3_SP3_SP3	S	C	B[6]	4:4:4:	3:1:1:1:	3:3:3:1:	B[6]-4:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:S-3:H-1:	S(B[6]C[6,6a]2H)(CH3)2	C(SB[6]C)(H)3	B[6](C[6,6a]C[6a,6a]C[6,6a])2(SCC)(H)	S(B[6]C[6,6a]2H)(CH3)2	C(SB[6]C)(H)3	B[6](C[6,6a]C[6a,6a]C[6,6a])2(SCC)(H){1|B<4>,6|C<3>}	105.7970	4.251	2	105.7970	18.072	2	104.5145	4.963	6	104.5145	4.963	6	104.5145	4.963	6	104.5145	4.963	6
887	490	892	0:SP3_SP3_SP3	S	C	N	4:4:1:	4:4:4:3:	4:3:1:1:	N-4:C-4:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:H-1:	S(NCHH)(CC3)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)2	S(NCHH)(CC3)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)2	100.8700	0.184	2	100.8700	0.034	2	100.8700	0.034	2	100.8700	0.034	2	100.8700	0.034	2	100.8700	0.034	2
887	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:	3:1:1:1:	4:3:	O-2:C-4:C-4:	S-3:H-1:H-1:H-1:	B[6]-4:S-3:	S(OB[6])(CH3)2	C(SCO)(H)3	O(B[6]C[6]2C)(SCC)	S(OB[6])(CH3)2	C(SCO)(H)3	O(B[6]C[6]2C)(SCC)	103.3885	1.063	4	103.3885	1.131	4	103.3885	1.131	4	103.3885	1.131	4	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:	3:1:1:1:	6:3:	O-2:C-4:C-4:	S-3:H-1:H-1:H-1:	In[5,5]-6:S-3:	S(OIn[5,5])(CH3)2	C(SCO)(H)3	O(In[5,5]N[5,5]N[5,6]S[5]Cl2)(SCC)	S(OIn[5,5])(CH3)2	C(SCO)(H)3	O(In[5,5]N[5,5]N[5,6]S[5]Cl2)(SCC)	104.5135	0.015	2	104.5135	0.000	2	104.5135	0.000	2	104.4077	1.078	6	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:	3:1:1:1:	6:3:	O-2:C-4:C-4:	S-3:H-1:H-1:H-1:	In[5]-6:S-3:	S(OIn[5])(CH3)2	C(SCO)(H)3	O(In[5]N[5,6]2Cl3)(SCC)	S(OIn[5])(CH3)2	C(SCO)(H)3	O(In[5]N[5,6]2Cl3)(SCC)	104.1780	1.066	2	104.1780	1.137	2	104.1780	1.137	2	104.4077	1.078	6	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:	3:1:1:1:	6:3:	O-2:C-4:C-4:	S-3:H-1:H-1:H-1:	In[6]-6:S-3:	S(OIn[6])(CH3)2	C(SCO)(H)3	O(In[6]N[6,6]2Cl3)(SCC)	S(OIn[6])(CH3)2	C(SCO)(H)3	O(In[6]N[6,6]2Cl3)(SCC)	104.5315	2.023	2	104.5315	4.093	2	104.5315	4.093	2	104.4077	1.078	6	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:O-2:	S-3:H-1:H-1:H-1:	S-3:H-1:	S(CH3)2(OH)	C(SCO)(H)3	O(SCC)(H)	S(CH3)2(OH)	C(SCO)(H)3	O(SCC)(H)	104.5027	2.416	4	104.5027	5.835	4	104.5027	5.835	4	104.5027	5.835	4	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	4:4:2:	3:1:1:1:	5:3:	C-4:C-4:O-2:	S-3:H-1:H-1:H-1:	In-5:S-3:	S(CH3)2(OIn)	C(SCO)(H)3	O(InN[6]Cl3)(SCC)	S(CH3)2(OIn)	C(SCO)(H)3	O(InN[6]Cl3)(SCC)	103.9260	1.459	2	103.9260	2.130	2	103.9260	2.130	2	103.9260	2.130	2	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	4:4:2:	3:1:1:1:	6:3:	C-4:C-4:O-2:	S-3:H-1:H-1:H-1:	Ga-6:S-3:	S(CH3)2(OGa)	C(SCO)(H)3	O(GaO5)(SCC)	S(CH3)2(OGa)	C(SCO)(H)3	O(GaO5)(SCC)	103.7355	1.191	2	103.7355	1.420	2	103.7355	1.420	2	103.8492	1.305	10	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	4:4:2:	3:1:1:1:	6:3:	C-4:C-4:O-2:	S-3:H-1:H-1:H-1:	In-6:S-3:	S(CH3)2(OIn)	C(SCO)(H)3	O(InCl3OO)(SCC)	S(CH3)2(OIn)	C(SCO)(H)3	O(InCl3OO)(SCC)	103.9295	1.403	6	103.9295	1.967	6	103.8776	1.470	8	103.8492	1.305	10	104.0137	1.756	26	104.0137	1.756	26
887	490	893	0:SP3_SP3_SP3	S	C	O	4:4:2:	3:1:1:1:	6:3:	C-4:C-4:O-2:	S-3:H-1:H-1:H-1:	In-6:S-3:	S(CH3)2(OIn)	C(SCO)(H)3	O(InO5)(SCC)	S(CH3)2(OIn)	C(SCO)(H)3	O(InO5)(SCC)	103.7220	0.624	2	103.7220	0.389	2	103.8776	1.470	8	103.8492	1.305	10	104.0137	1.756	26	104.0137	1.756	26
887	490	899	0:SP3_SP-NON_SP3	S	C	C	4:1:1:	3:2:1:1:	3:	C-4:C-1:C-1:	S-3:C-2:H-1:H-1:	S-3:	S(CCHH)(C)2	C(SCC)(CC)(H)2	C(SCC)	S(CCHH)(C)2	C(SCC)(CC)(H)2	C(SCC)	102.4455	0.995	4	102.4455	0.990	4	102.4455	0.990	4	102.4455	0.990	4	102.4455	0.990	4	102.4455	0.990	4
887	490	909	0:SP3_SP3_SP3	S	C	S	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:S-2:	C-4:S-3:H-1:H-1:	C-4:S-3:	S(CCHH)2(SC)	C(CCHH)(SCS)(H)2	S(CCHH)(SCC)	S(CCHH)2(SC)	C(CCHH)(SCS)(H)2	S(CCHH)(SCC)	106.4910	0.000	1	106.4910	0.000	1	104.5210	7.762	2	104.5210	7.762	2	104.5210	7.762	2	104.5210	7.762	2
887	490	909	0:SP3_SP3_SP3	S	C	S	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:S-2:	C-4:S-3:H-1:H-1:	C-4:S-3:	S(CCHH)2(SC)	C(CClHH)(SCS)(H)2	S(CCHH)(SCC)	S(CCHH)2(SC)	C(CClHH)(SCS)(H)2	S(CCHH)(SCC)	102.5510	0.000	1	102.5510	0.000	1	104.5210	7.762	2	104.5210	7.762	2	104.5210	7.762	2	104.5210	7.762	2
887	490	921	0:SP3_SP3_SP3	S	C	Se	2:4:4:	3:1:1:1:	3:1:	Se-2:C-4:C-4:	S-3:H-1:H-1:H-1:	S-3:Br-1:	S(SeBr)(CH3)2	C(SSeC)(H)3	Se(SCC)(Br)	S(SeBr)(CH3)2	C(SSeC)(H)3	Se(SCC)(Br)	105.8100	1.689	2	105.8100	2.851	2	105.8100	2.851	2	105.5282	1.376	4	105.5282	1.376	4	105.5282	1.376	4
887	490	921	0:SP3_SP3_SP3	S	C	Se	2:4:4:	3:1:1:1:	3:1:	Se-2:C-4:C-4:	S-3:H-1:H-1:H-1:	S-3:Cl-1:	S(SeCl)(CH3)2	C(SSeC)(H)3	Se(SCC)(Cl)	S(SeCl)(CH3)2	C(SSeC)(H)3	Se(SCC)(Cl)	105.2465	0.979	2	105.2465	0.959	2	105.2465	0.959	2	105.5282	1.376	4	105.5282	1.376	4	105.5282	1.376	4
887	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:	3:1:1:1:	3:3:3:	C-3:C-4:O-1:	S-3:H-1:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6a]C)(CH3)(O)	C(SCO)(H)3	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	S(CC[6a]C)(CH3)(O)	C(SCO)(H)3	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	98.4016	0.000	1	98.4016	0.000	1	98.4016	0.000	1	98.4016	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6a]C)(CH3)2	C(SCC)(H)3	C(C[6a]C[6a]2)(CBH)(SCC)	S(CC[6a]C)(CH3)2	C(SCC)(H)3	C(C[6a]C[6a]2)(CBH)(SCC)	104.8358	2.800	4	104.8358	7.841	4	104.1805	5.738	6	104.1805	5.738	6	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:	3:1:1:1:	3:3:3:	C-3:C-4:C-4:	S-3:H-1:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6a]C)(CH3)2	C(SCC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(SCC)	S(CC[6a]C)(CH3)2	C(SCC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(SCC)	102.8700	0.110	2	102.8700	0.012	2	104.1805	5.738	6	104.1805	5.738	6	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	3:1:1:1:	3:1:1:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	S-3:H-1:H-1:	S(CH3)(CHH)(O)	C(SCO)(H)3	C(SCO)(H)2	S(CH3)(CHH)(O)	C(SCO)(H)3	C(SCO)(H)2	96.6236	0.000	1	96.6236	0.000	1	96.6236	0.000	1	96.6236	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	3:1:1:1:	3:3:1:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	C-3:S-3:H-1:	S(CH3)(CCH)(O)	C(SCO)(H)3	C(CC[6a]C)(SCO)(H)	S(CH3)(CCH)(O)	C(SCO)(H)3	C(CC[6a]C)(SCO)(H)	96.3276	0.000	1	96.3276	0.000	1	96.3276	0.000	1	96.3276	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	3:1:1:1:	3:3:2:	C-4:C-3:O-1:	S-3:H-1:H-1:H-1:	C-3:S-3:S-2:	S(CH3)(CCS)(O)	C(SCO)(H)3	C(CCC)(SCO)(SC)	S(CH3)(CCS)(O)	C(SCO)(H)3	C(CCC)(SCO)(SC)	96.5100	0.000	1	96.5100	0.000	1	96.5100	0.000	1	96.5100	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6]-3:S-3:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	C(C[6a]C[6a]2)(CHH)(SCO)	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	C(C[6a]C[6a]2)(CHH)(SCO)	97.5985	0.212	2	97.5985	0.045	2	97.5985	0.045	2	97.2943	1.128	4	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	3:3:1:1:	3:3:3:	C-4:C-3:O-1:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(SCO)(H)2	C(C[6a]C[6a]2)(CHH)(SCO)	S(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(SCO)(H)2	C(C[6a]C[6a]2)(CHH)(SCO)	96.9901	1.723	2	96.9901	2.969	2	96.9901	2.969	2	97.2943	1.128	4	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:	4:3:1:1:	3:3:1:	C-4:C-3:O-1:	C-4:S-3:H-1:H-1:	C-3:S-3:H-1:	S(CCHH)(CCH)(O)	C(CCHN)(SCO)(H)2	C(CCH)(SCO)(H)	S(CCHH)(CCH)(O)	C(CCHN)(SCO)(H)2	C(CCH)(SCO)(H)	95.1144	0.000	1	95.1144	0.000	1	95.1144	0.000	1	95.1144	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:4:3:	3:1:1:1:	3:3:2:	C-4:C-4:C-3:	S-3:H-1:H-1:H-1:	C-3:S-3:N-2:	S(CH3)2(CCN)	C(SCC)(H)3	C(COO)(SCC)(NN)	S(CH3)2(CCN)	C(SCC)(H)3	C(COO)(SCC)(NN)	104.3035	0.274	2	104.3035	0.075	2	104.3035	0.075	2	104.3035	0.075	2	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:C-3:	S-3:F-1:F-1:F-1:	C-3:C-3:S-3:	S(CCHH)(CF3)(CCC)	C(SCC)(F)3	C(COO)2(SCC)	S(CCHH)(CF3)(CCC)	C(SCC)(F)3	C(COO)2(SCC)	107.6600	0.000	1	107.6600	0.000	1	107.6600	0.000	1	107.6600	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:C-3:	C[6a]-3:S-3:H-1:H-1:	C[6a]-3:C-3:S-3:	S(CC[6a]HH)2(CC[6a]C)	C(C[6a]C[6a]2)(SCC)(H)2	C(C[6a]C[6a]2)(CBH)(SCC)	S(CC[6a]HH)2(CC[6a]C)	C(C[6a]C[6a]2)(SCC)(H)2	C(C[6a]C[6a]2)(CBH)(SCC)	107.0350	0.699	2	107.0350	0.488	2	107.0350	0.488	2	107.0350	0.488	2	101.7975	23.030	21	101.7975	23.030	21
887	490	930	0:SP3_SP2_SP3	S	C	C	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:C-3:	C-4:S-3:H-1:H-1:	C-3:C-3:S-3:	S(CCHH)(CF3)(CCC)	C(CC[6a]HH)(SCC)(H)2	C(COO)2(SCC)	S(CCHH)(CF3)(CCC)	C(CC[6a]HH)(SCC)(H)2	C(COO)2(SCC)	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	101.7975	23.030	21	101.7975	23.030	21
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-3:S-3:	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5])(SCO)	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5])(SCO)	96.6924	0.000	1	96.6924	0.000	1	96.6924	0.000	1	96.9212	0.072	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-3:S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6])(SCO)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6])(SCO)	97.0556	0.000	1	97.0556	0.000	1	96.9974	0.074	3	96.9212	0.072	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-3:S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6])(SCO)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6])(SCO)	96.9684	0.377	2	96.9684	0.142	2	96.9974	0.074	3	96.9212	0.072	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	4:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(SCO)	S(NC[5])(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(SCO)	98.2065	0.000	1	98.2065	0.000	1	98.2065	0.000	1	99.4008	5.100	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	4:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6,6]H)(SCO)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6,6]H)(SCO)	97.2096	0.000	1	97.2096	0.000	1	99.7988	6.699	3	99.4008	5.100	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	4:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2C)(SCO)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2C)(SCO)	99.8009	0.000	1	99.8009	0.000	1	99.7988	6.699	3	99.4008	5.100	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:	4:4:4:3:	4:3:	N-2:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2H)(SCO)	S(NC[6])(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2H)(SCO)	102.3860	0.000	1	102.3860	0.000	1	99.7988	6.699	3	99.4008	5.100	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:1:1:1:	4:3:	C[6a]-3:C-4:N-2:	S-3:H-1:H-1:H-1:	S-4:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C(SC[6a]N)(H)3	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C(SC[6a]N)(H)3	N(SC[6a]OO)(SC[6a]C)	100.0730	0.000	1	100.0730	0.000	1	100.0730	0.000	1	99.7591	0.197	2	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:1:1:1:	4:3:	N[5]-3:C-4:N-2:	S-3:H-1:H-1:H-1:	S-4:S-3:	S(N[5]C[5,5]C[5])(CH3)(NS)	C(SN[5]N)(H)3	N(SC[6a]OO)(SN[5]C)	S(N[5]C[5,5]C[5])(CH3)(NS)	C(SN[5]N)(H)3	N(SC[6a]OO)(SN[5]C)	99.4451	0.000	1	99.4451	0.000	1	99.4451	0.000	1	99.7591	0.197	2	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:S-3:H-1:H-1:	S-3:C-2:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	N(SC[6a]C)(CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	N(SC[6a]C)(CN)	98.3015	0.070	8	98.3015	0.005	8	98.3015	0.005	8	98.3015	0.005	8	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:3:1:1:	4:3:	C[6a]-3:C-4:N-2:	C[6a]-3:S-3:H-1:H-1:	S-4:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C(C[6a]C[6a]2)(SC[6a]N)(H)2	N(SC[6a]OO)(SC[6a]C)	101.4943	0.060	6	101.4943	0.004	6	101.4943	0.004	6	101.4943	0.004	6	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:4:1:1:	4:3:	C[6a]-3:C-4:N-2:	S-3:C-4:H-1:H-1:	S-4:S-3:	S(C[6a]C[6a]2)(CCHH)(NS)	C(SC[6a]N)(CHHS)(H)2	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(NS)	C(SC[6a]N)(CHHS)(H)2	N(SC[6a]OO)(SC[6a]C)	102.0930	0.512	2	102.0930	0.262	2	102.0930	0.262	2	102.0930	0.262	2	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:	3:4:4:1:	4:3:	N[5]-3:C-4:N-2:	S-3:C-4:C-4:H-1:	S-4:S-3:	S(N[5]C[5]2)(CCCH)(NS)	C(SN[5]N)(CH3)2(H)	N(SC[6a]OO)(SN[5]C)	S(N[5]C[5]2)(CCCH)(NS)	C(SN[5]N)(CH3)2(H)	N(SC[6a]OO)(SN[5]C)	101.0040	0.000	1	101.0040	0.000	1	101.0040	0.000	1	101.0040	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:3:1:	3:3:	C-4:N-2:O-1:	C-4:C-4:S-3:H-1:	C-3:S-3:	S(CCCH)(NC)(O)	C(CH3)2(SNO)(H)	N(CC[6a]H)(SCO)	S(CCCH)(NC)(O)	C(CH3)2(SNO)(H)	N(CC[6a]H)(SCO)	95.2881	0.000	1	95.2881	0.000	1	95.2881	0.000	1	95.2881	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCC)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCC)(SCO)	95.6842	0.000	1	95.6842	0.000	1	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCH)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCH)(SCO)	98.3327	2.282	3	98.3327	5.207	3	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCO)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCO)(SCO)	95.7622	0.831	15	95.7622	0.690	15	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[3]O)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[3]O)(SCO)	96.1269	0.000	1	96.1269	0.000	1	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5]H)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5]H)(SCO)	92.6384	0.000	1	92.6384	0.000	1	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5a]C)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5a]C)(SCO)	95.8089	1.153	2	95.8089	1.330	2	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6]H)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6]H)(SCO)	95.5762	0.000	1	95.5762	0.000	1	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]2)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]2)(SCO)	96.6927	0.798	5	96.6927	0.637	5	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C)(SCO)	96.0800	1.083	12	96.0800	1.172	12	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]H)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]H)(SCO)	96.6732	0.640	4	96.6732	0.410	4	96.1376	1.599	45	96.1376	1.599	45	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC3)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC3)(SCO)	99.8791	0.000	1	99.8791	0.000	1	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)	99.7046	1.098	3	99.7046	1.206	3	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)	97.3237	0.090	2	97.3237	0.008	2	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)	102.3970	0.000	1	102.3970	0.000	1	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)	98.2891	0.297	2	98.2891	0.088	2	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)	98.0173	1.172	3	98.0173	1.373	3	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)	S(CC3)(NC)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)	97.7613	0.000	1	97.7613	0.000	1	98.8022	2.468	13	98.8022	2.468	13	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:N-2:	S-3:H-1:H-1:H-1:	C-4:S-3:	S(CH3)(NCH)(NC)	C(SNN)(H)3	N(CC3)(SCN)	S(CH3)(NCH)(NC)	C(SNN)(H)3	N(CC3)(SCN)	99.9601	0.000	1	99.9601	0.000	1	99.9601	0.000	1	99.9601	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:3:2:	3:3:1:1:	4:3:	C-4:N-3:N-2:	P-3:S-3:H-1:H-1:	Si-4:S-3:	S(CHHP)(NSiH)(NSi)	C(PC[6a]2)(SNN)(H)2	N(SiC3)(SCN)	S(CHHP)(NSiH)(NSi)	C(PC[6a]2)(SNN)(H)2	N(SiC3)(SCN)	102.9910	0.000	1	102.9910	0.000	1	102.9910	0.000	1	102.9910	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	S-3:H-1:H-1:H-1:	C-3:S-3:	S(CC3)(CH3)(NC)	C(SCN)(H)3	N(COO)(SCC)	S(CC3)(CH3)(NC)	C(SCN)(H)3	N(COO)(SCC)	99.3266	0.000	1	99.3266	0.000	1	99.3266	0.000	1	99.3266	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:S-3:H-1:H-1:	S-3:S-3:	S(CCHH)2(NS)	C(CHHO)(SCN)(H)2	N(SCC)2	S(CCHH)2(NS)	C(CHHO)(SCN)(H)2	N(SCC)2	102.9674	3.303	12	102.9674	10.909	12	102.9179	9.248	14	102.9179	9.248	14	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:S-3:H-1:H-1:	S-3:S-3:	S(CCHH)2(NS)	C(CHHS)(SCN)(H)2	N(SC[6a]2)(SCC)	S(CCHH)2(NS)	C(CHHS)(SCN)(H)2	N(SC[6a]2)(SCC)	102.6205	0.166	2	102.6205	0.028	2	102.9179	9.248	14	102.9179	9.248	14	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:N-2:	C-4:S-3:H-1:H-1:	S-4:S-3:	S(CCHH)2(NS)	C(CCHH)(SCN)(H)2	N(SC[6a]OO)(SCC)	S(CCHH)2(NS)	C(CCHH)(SCN)(H)2	N(SC[6a]OO)(SCC)	101.4750	0.000	2	101.4750	0.000	2	103.6510	6.313	4	103.6510	6.313	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:N-2:	C-4:S-3:H-1:H-1:	S-4:S-3:	S(CCHH)2(NS)	C(CCHN)(SCN)(H)2	N(SC[6a]OO)(SCC)	S(CCHH)2(NS)	C(CCHN)(SCN)(H)2	N(SC[6a]OO)(SCC)	105.8270	0.000	2	105.8270	0.000	2	103.6510	6.313	4	103.6510	6.313	4	98.6592	10.083	108	98.6592	10.083	108
887	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-4:S-3:	C-3:S-3:	S(CC3)(CH3)(NC)	C(CH3)3(SCN)	N(COO)(SCC)	S(CC3)(CH3)(NC)	C(CH3)3(SCN)	N(COO)(SCC)	106.1750	0.000	1	106.1750	0.000	1	106.1750	0.000	1	106.1750	0.000	1	98.6592	10.083	108	98.6592	10.083	108
887	490	944	0:SP3_SP-NON_SP3	S	C	I	4:4:1:	4:3:1:1:	3:	C-4:C-4:I-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(I)	C(CH3)(SCI)(H)2	I(SCC)	S(CCHH)2(I)	C(CH3)(SCI)(H)2	I(SCC)	102.0681	3.194	8	102.0681	10.203	8	102.0681	10.203	8	102.0681	10.203	8	102.0681	10.203	8	102.0681	10.203	8
887	490	951	0:SP3_SP-NON_SP3	S	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	S-3:H-1:H-1:H-1:	S-3:	S(CC[6a]HH)(CH3)(H)	C(SCH)(H)3	H(SCC)	S(CC[6a]HH)(CH3)(H)	C(SCH)(H)3	H(SCC)	99.7284	0.000	1	99.7284	0.000	1	101.5301	12.300	5	101.5301	12.300	5	98.9347	20.032	8	98.9347	20.032	8
887	490	951	0:SP3_SP-NON_SP3	S	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	S-3:H-1:H-1:H-1:	S-3:	S(CH3)2(H)	C(SCH)(H)3	H(SCC)	S(CH3)2(H)	C(SCH)(H)3	H(SCC)	101.9806	3.879	4	101.9806	15.048	4	101.5301	12.300	5	101.5301	12.300	5	98.9347	20.032	8	98.9347	20.032	8
887	490	951	0:SP3_SP-NON_SP3	S	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:S-3:H-1:H-1:	S-3:	S(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(SCH)(H)2	H(SCC)	S(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(SCH)(H)2	H(SCC)	94.6643	0.000	1	94.6643	0.000	1	94.6643	0.000	1	94.6643	0.000	1	98.9347	20.032	8	98.9347	20.032	8
887	490	951	0:SP3_SP-NON_SP3	S	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:S-3:H-1:H-1:	S-3:	S(CCHH)2(H)	C(CHHS)(SCH)(H)2	H(SCC)	S(CCHH)2(H)	C(CHHS)(SCH)(H)2	H(SCC)	94.5811	1.094	2	94.5811	1.197	2	94.5811	1.197	2	94.5811	1.197	2	98.9347	20.032	8	98.9347	20.032	8
887	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:	4:4:4:3:	3:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[4a]-3:S-3:H-1:	S(NC[4a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[4a]C[4a]2)(SCO)(H)	S(NC[4a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[4a]C[4a]2)(SCO)(H)	98.0919	0.938	4	98.0919	0.880	4	98.0919	0.880	4	98.6635	1.471	7	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:	4:4:4:3:	3:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6a]-3:S-3:H-1:	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6a]C[6a]2)(SCO)(H)	99.4255	1.252	3	99.4255	1.568	3	99.4255	1.568	3	98.6635	1.471	7	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	96.6147	0.000	1	96.6147	0.000	1	99.2572	2.010	6	98.9625	2.196	9	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	99.7857	0.647	5	99.7857	0.418	5	99.2572	2.010	6	98.9625	2.196	9	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	98.3731	1.725	3	98.3731	2.974	3	98.3731	2.974	3	98.9625	2.196	9	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCO)(SCO)(H)	100.5200	0.000	1	100.5200	0.000	1	100.4168	0.388	4	100.4168	0.388	4	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]O)(SCO)(H)	99.6264	0.000	1	99.6264	0.000	1	100.4168	0.388	4	100.4168	0.388	4	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6]H)(SCO)(H)	101.1430	0.000	1	101.1430	0.000	1	100.4168	0.388	4	100.4168	0.388	4	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]O)(SCO)(H)	100.3780	0.000	1	100.3780	0.000	1	100.4168	0.388	4	100.4168	0.388	4	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC3)(SCO)(H)	99.1059	0.775	5	99.1059	0.601	5	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)(H)	99.1922	1.529	7	99.1922	2.337	7	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)	100.0979	1.574	2	100.0979	2.478	2	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)(H)	100.5260	0.662	2	100.5260	0.438	2	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(SCO)(H)	98.4950	0.707	2	98.4950	0.501	2	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CC)(SCO)(H)	99.3366	1.019	2	99.3366	1.038	2	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)(H)	98.9602	1.385	11	98.9602	1.917	11	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)(H)	99.5840	0.560	2	99.5840	0.313	2	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)(H)	101.4440	0.000	1	101.4440	0.000	1	99.2930	1.583	34	99.2930	1.583	34	99.2395	1.669	54	99.2395	1.669	54
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	3:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6a]-3:S-3:H-1:	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6a]C[6a]2)(SCO)(H)	98.9415	0.820	4	98.9415	0.673	4	98.9415	0.673	4	98.9415	0.673	4	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[3]-4:S-3:H-1:	S(NC[3]H)(CC3)(O)	C(CH3)3(SNO)	N(C[3]C[3]2O)(SCO)(H)	S(NC[3]H)(CC3)(O)	C(CH3)3(SNO)	N(C[3]C[3]2O)(SCO)(H)	100.2450	0.000	1	100.2450	0.000	1	100.2450	0.000	1	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[4]-4:S-3:H-1:	S(NC[4]H)(CC3)(O)	C(CH3)3(SNO)	N(C[4]C[4,4]C[4]H)(SCO)(H)	S(NC[4]H)(CC3)(O)	C(CH3)3(SNO)	N(C[4]C[4,4]C[4]H)(SCO)(H)	100.3117	0.453	4	100.3117	0.205	4	100.3117	0.205	4	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6]C[5]H)(SCO)(H)	99.0017	0.000	2	99.0017	0.000	2	97.9433	0.987	10	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	98.0612	0.871	5	98.0612	0.759	5	97.9433	0.987	10	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	97.6409	0.000	1	97.6409	0.000	1	97.9433	0.987	10	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(SCO)(H)	S(NC[5]H)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(SCO)(H)	96.7414	0.748	2	96.7414	0.560	2	97.9433	0.987	10	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	100.5170	0.000	1	100.5170	0.000	1	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	99.7677	0.246	2	99.7677	0.060	2	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	98.0731	0.000	1	98.0731	0.000	1	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	99.9208	1.892	8	99.9208	3.580	8	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2C)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2C)(SCO)(H)	99.2391	0.773	3	99.2391	0.597	3	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:3:1:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2H)(SCO)(H)	S(NC[6]H)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[6]2H)(SCO)(H)	99.1334	1.616	3	99.1334	2.611	3	99.5894	2.155	18	99.1980	2.209	33	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:4:3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:C-4:S-3:	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	105.5220	0.000	1	105.5220	0.000	1	103.9890	4.700	2	103.7563	2.512	3	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:4:3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[5]-4:C-4:S-3:	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(CCHH)(SCO)	S(NC[5]C)(CC3)(O)	C(CH3)3(SNO)	N(C[5]C[5]2H)(CCHH)(SCO)	102.4560	0.000	1	102.4560	0.000	1	103.9890	4.700	2	103.7563	2.512	3	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:	4:4:4:3:	4:4:3:	N-3:C-4:O-1:	C-4:C-4:C-4:S-3:	C[6]-4:C-4:S-3:	S(NC[6]C)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	S(NC[6]C)(CC3)(O)	C(CH3)3(SNO)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	103.2910	0.000	1	103.2910	0.000	1	103.2910	0.000	1	103.7563	2.512	3	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	3:3:1:1:	4:3:1:	C-4:N-3:O-1:	C-3:S-3:F-1:F-1:	C-4:S-3:H-1:	S(CCFF)(NCH)(O)	C(CClF)(SNO)(F)2	N(CCCH)(SCO)(H)	S(CCFF)(NCH)(O)	C(CClF)(SNO)(F)2	N(CCCH)(SCO)(H)	94.9682	0.000	1	94.9682	0.000	1	94.9682	0.000	1	95.9527	0.530	4	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	3:3:1:1:	4:3:1:	C-4:N-3:O-1:	C[6a]-3:S-3:H-1:H-1:	C-4:S-3:H-1:	S(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(SNO)(H)2	N(CCCH)(SCO)(H)	S(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(SNO)(H)2	N(CCCH)(SCO)(H)	96.2809	0.386	3	96.2809	0.149	3	96.2809	0.149	3	95.9527	0.530	4	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:O-1:	C-4:S-3:H-1:H-1:	S-3:H-1:H-1:	S(CCHH)(NHH)(O)	C(CC[6a]HH)(SNO)(H)2	N(SCO)(H)2	S(CCHH)(NHH)(O)	C(CC[6a]HH)(SNO)(H)2	N(SCO)(H)2	95.7932	0.000	1	95.7932	0.000	1	95.7932	0.000	1	95.7932	0.000	1	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:3:1:1:	4:3:1:	C-4:N-3:O-1:	C-4:S-3:F-1:F-1:	C-4:S-3:H-1:	S(CCFF)(NCH)(O)	C(CCFF)(SNO)(F)2	N(CC[6a]2H)(SCO)(H)	S(CCFF)(NCH)(O)	C(CCFF)(SNO)(F)2	N(CC[6a]2H)(SCO)(H)	98.8732	0.000	1	98.8732	0.000	1	98.8732	0.000	1	98.8732	0.000	1	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]O)(SCO)(H)	99.2708	0.000	1	99.2708	0.000	1	99.2708	0.000	1	99.2708	0.000	1	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CB[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CB[5]CH)(SCO)(H)	98.7570	0.000	1	98.7570	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC3)(SCO)(H)	98.8519	1.063	9	98.8519	1.130	9	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCCH)(SCO)(H)	98.5674	1.271	30	98.5674	1.615	30	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCHH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CCHH)(SCO)(H)	98.4650	0.000	1	98.4650	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5]CH)(SCO)(H)	98.7203	0.687	8	98.7203	0.472	8	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]2C)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]2C)(SCO)(H)	98.2960	0.000	1	98.2960	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]CH)(SCO)(H)	100.3308	1.076	3	100.3308	1.158	3	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[5a]C[5]H)(SCO)(H)	96.9378	0.000	1	96.9378	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6]CH)(SCO)(H)	99.7835	1.956	5	99.7835	3.827	5	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(SCO)(H)	98.5923	1.205	6	98.5923	1.452	6	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CC)(SCO)(H)	97.9460	1.427	3	97.9460	2.037	3	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(SCO)(H)	99.2067	1.941	44	99.2067	3.768	44	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]C)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]C)(SCO)(H)	97.6335	0.000	1	97.6335	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[5]H)(SCO)(H)	100.2013	2.668	7	100.2013	7.120	7	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]C[6]H)(SCO)(H)	98.7295	2.845	7	98.7295	8.096	7	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]HH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]HH)(SCO)(H)	100.3700	0.000	1	100.3700	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]SiH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CC[6a]SiH)(SCO)(H)	102.8390	0.000	1	102.8390	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:3:1:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CSiCH)(SCO)(H)	S(CC3)(NCH)(O)	C(CH3)3(SNO)	N(CSiCH)(SCO)(H)	102.9320	0.000	1	102.9320	0.000	1	99.0430	3.193	130	99.0430	3.193	130	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CCCH)(CH3)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CCCH)(CH3)(SCO)	105.0870	0.383	2	105.0870	0.147	2	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(CC[6a]HH)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(CC[6a]HH)(SCO)	104.3950	0.000	1	104.3950	0.000	1	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(CH3)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]2H)(CH3)(SCO)	103.2060	0.000	1	103.2060	0.000	1	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(CCHH)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(CCHH)(SCO)	104.5360	0.000	1	104.5360	0.000	1	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(CH3)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]CH)(CH3)(SCO)	102.0230	0.000	1	102.0230	0.000	1	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]HH)(CCCH)(SCO)	S(CC3)(NCC)(O)	C(CH3)3(SNO)	N(CC[6a]HH)(CCCH)(SCO)	102.0777	0.559	3	102.0777	0.313	3	103.3963	1.990	9	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:	4:4:4:3:	4:4:3:	C-4:N-3:O-1:	C-4:C-4:C-4:S-3:	P-4:C-4:S-3:	S(CC3)(NCP)(O)	C(CH3)3(SNO)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	S(CC3)(NCP)(O)	C(CH3)3(SNO)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	106.0900	0.000	1	106.0900	0.000	1	106.0900	0.000	1	103.6657	2.495	10	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:2:	3:1:1:1:	4:3:1:	C-4:N-3:N-2:	S-3:H-1:H-1:H-1:	C-4:S-3:H-1:	S(CH3)(NCH)(NC)	C(SNN)(H)3	N(CC3)(SCN)(H)	S(CH3)(NCH)(NC)	C(SNN)(H)3	N(CC3)(SCN)(H)	101.8480	0.000	1	101.8480	0.000	1	101.8480	0.000	1	101.8480	0.000	1	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:3:2:	3:3:1:1:	4:3:1:	C-4:N-3:N-2:	P-3:S-3:H-1:H-1:	Si-4:S-3:H-1:	S(CHHP)(NSiH)(NSi)	C(PC[6a]2)(SNN)(H)2	N(SiC3)(SCN)(H)	S(CHHP)(NSiH)(NSi)	C(PC[6a]2)(SNN)(H)2	N(SiC3)(SCN)(H)	98.3617	0.000	1	98.3617	0.000	1	98.3617	0.000	1	98.3617	0.000	1	99.3820	4.846	191	99.3820	4.846	191
887	490	956	0:SP3_SP3_SP3	S	C	N	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:N-3:	C-4:S-3:H-1:H-1:	S-3:H-1:H-1:	S(CCHH)2(NHH)	C(CHHO)(SCN)(H)2	N(SCC)(H)2	S(CCHH)2(NHH)	C(CHHO)(SCN)(H)2	N(SCC)(H)2	105.5930	2.225	2	105.5930	4.949	2	105.5930	4.949	2	105.5930	4.949	2	99.3820	4.846	191	99.3820	4.846	191
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	S-3:H-1:H-1:H-1:	S-3:Cl-1:Cl-1:Cl-1:	S(CC[6a]HH)(GaCl3)(CH3)	C(SGaC)(H)3	Ga(SCC)(Cl)3	S(CC[6a]HH)(GaCl3)(CH3)	C(SGaC)(H)3	Ga(SCC)(Cl)3	104.0530	0.000	1	104.0530	0.000	1	104.0530	0.000	1	102.9535	2.418	2	101.5089	8.848	6	101.5089	8.848	6
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	S-3:H-1:H-1:H-1:	S-3:I-1:I-1:I-1:	S(CCHH)(GaI3)(CH3)	C(SGaC)(H)3	Ga(SCC)(I)3	S(CCHH)(GaI3)(CH3)	C(SGaC)(H)3	Ga(SCC)(I)3	101.8540	0.000	1	101.8540	0.000	1	101.8540	0.000	1	102.9535	2.418	2	101.5089	8.848	6	101.5089	8.848	6
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	C[6a]-3:S-3:H-1:H-1:	S-3:Cl-1:Cl-1:Cl-1:	S(CC[6a]HH)(GaCl3)(CCHH)	C(C[6a]C[6a]2)(SGaC)(H)2	Ga(SCC)(Cl)3	S(CC[6a]HH)(GaCl3)(CCHH)	C(C[6a]C[6a]2)(SGaC)(H)2	Ga(SCC)(Cl)3	98.6082	0.000	1	98.6082	0.000	1	98.5049	0.021	2	98.5049	0.021	2	101.5089	8.848	6	101.5089	8.848	6
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	C[6a]-3:S-3:H-1:H-1:	S-3:Cl-1:Cl-1:Cl-1:	S(CC[6a]HH)(GaCl3)(CH3)	C(C[6a]C[6a]2)(SGaC)(H)2	Ga(SCC)(Cl)3	S(CC[6a]HH)(GaCl3)(CH3)	C(C[6a]C[6a]2)(SGaC)(H)2	Ga(SCC)(Cl)3	98.4015	0.000	1	98.4015	0.000	1	98.5049	0.021	2	98.5049	0.021	2	101.5089	8.848	6	101.5089	8.848	6
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	3:4:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	S-3:C-4:H-1:H-1:	S-3:Cl-1:Cl-1:Cl-1:	S(CC[6a]HH)(GaCl3)(CCHH)	C(SGaC)(CH3)(H)2	Ga(SCC)(Cl)3	S(CC[6a]HH)(GaCl3)(CCHH)	C(SGaC)(CH3)(H)2	Ga(SCC)(Cl)3	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	101.5089	8.848	6	101.5089	8.848	6
887	490	984	0:SP3_SP-NON_SP3	S	C	Ga	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:Ga-4:C-4:	C-4:S-3:H-1:H-1:	S-3:I-1:I-1:I-1:	S(CCHH)(GaI3)(CH3)	C(CHHS)(SGaC)(H)2	Ga(SCC)(I)3	S(CCHH)(GaI3)(CH3)	C(CHHS)(SGaC)(H)2	Ga(SCC)(I)3	100.3560	0.000	1	100.3560	0.000	1	100.3560	0.000	1	100.3560	0.000	1	101.5089	8.848	6	101.5089	8.848	6
887	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SN[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]O){1|C<3>,2|H<1>}	95.7790	0.627	5	95.7790	0.393	5	95.7790	0.393	5	95.7790	0.393	5	95.7790	0.393	5	95.7790	0.393	5
887	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:S-3:	S-3:	S(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO){2|C<3>,2|H<1>}	O(SN[5]C)	107.1620	0.000	1	107.1620	0.000	1	108.5440	3.820	2	108.5440	3.820	2	108.5440	3.820	2	108.5440	3.820	2
887	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:S-3:	S-3:	S(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO){1|C<3>,1|H<1>}	O(SN[5]C)	109.9260	0.000	1	109.9260	0.000	1	108.5440	3.820	2	108.5440	3.820	2	108.5440	3.820	2	108.5440	3.820	2
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:S-3:	S-3:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	O(SC[6a]N[5])	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	O(SC[6a]N[5])	112.2218	0.486	5	112.2218	0.236	5	112.2218	0.236	5	112.2218	0.236	5	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO)	O(SN[5]C)	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO){1|C<4>,4|C<3>}	O(SN[5]C)	109.7780	0.000	1	109.7780	0.000	1	109.2180	0.370	3	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO)	O(SN[5]C)	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	O(SN[5]C)	108.9380	0.519	2	108.9380	0.269	2	109.2180	0.370	3	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5,6a]CH)2(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5,6a]CH)2(SCO){2|C<3>}	O(SN[5]C)	109.9580	0.000	1	109.9580	0.000	1	110.2479	0.071	7	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	O(SN[5]C)	110.4845	0.095	2	110.4845	0.009	2	110.2479	0.071	7	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO){2|C<3>,4|H<1>}	O(SN[5]C)	110.1660	0.315	3	110.1660	0.099	3	110.2479	0.071	7	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:S-3:	S-3:	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO)	O(SN[5]C)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	O(SN[5]C)	110.3100	0.000	1	110.3100	0.000	1	110.2479	0.071	7	109.9389	0.377	10	110.6999	1.551	15	110.6999	1.551	15
887	542	941	0:SP3_SP2_SP2	S	N[5]	N	3:4:2:	4:3:3:	4:3:	N[5]-3:C-4:N-2:	C[5,5]-4:C[5]-3:S-3:	S-4:S-3:	S(N[5]C[5,5]C[5])(CH3)(NS)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN)	N(SC[6a]OO)(SN[5]C)	S(N[5]C[5,5]C[5])(CH3)(NS)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN){1|C<4>,1|H<1>,2|C<3>}	N(SC[6a]OO)(SN[5]C)	110.5790	0.000	1	110.5790	0.000	1	110.5790	0.000	1	109.2870	3.339	2	109.2870	3.339	2	109.2870	3.339	2
887	542	941	0:SP3_SP2_SP2	S	N[5]	N	3:4:2:	4:3:3:	4:3:	N[5]-3:C-4:N-2:	C[5]-4:C[5]-3:S-3:	S-4:S-3:	S(N[5]C[5]2)(CCCH)(NS)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN)	N(SC[6a]OO)(SN[5]C)	S(N[5]C[5]2)(CCCH)(NS)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN){1|C<3>,1|H<1>}	N(SC[6a]OO)(SN[5]C)	107.9950	0.000	1	107.9950	0.000	1	107.9950	0.000	1	109.2870	3.339	2	109.2870	3.339	2	109.2870	3.339	2
887	610	643	0:SP3_SP2_SP3	S	B	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:B-4:C-4:	S-3:Br-1:Br-1:Br-1:	C[5a,6a]-3:C[6a]-3:S-3:	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	B(SC[6a]C)(Br)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC)	S(C[6a]C[5a,6a]C[6a])(BBr3)(CCCH)	B(SC[6a]C)(Br)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(SBC){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	105.3497	1.637	3	105.3497	2.680	3	105.3497	2.680	3	105.3497	2.680	3	105.3497	2.680	3	105.3497	2.680	3
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:2:3:	3:2:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:S-3:	C[6a]-3:N[6a]-2:S-3:	S(C[6a]C[6a]N[6a])2(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O)	S(C[6a]C[6a]N[6a])2(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O){1|C<3>,1|H<1>}	95.1336	0.000	1	95.1336	0.000	1	95.1336	0.000	1	95.1336	0.000	1	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:2:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:N[6a]-2:S-3:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]O){1|C<3>,2|H<1>}	95.4111	0.000	1	95.4111	0.000	1	95.4111	0.000	1	95.4111	0.000	1	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(N)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	94.9226	0.000	1	94.9226	0.000	1	94.9226	0.000	1	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC[6a]O){1|C<3>,4|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	100.0263	0.756	4	100.0263	0.572	4	100.0263	0.572	4	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]O){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.0440	0.000	1	98.0440	0.000	1	98.0440	0.000	1	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(SC[6a]O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	97.5278	0.000	1	97.5278	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	96.5902	0.711	4	97.6544	6.041	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	101.9110	0.000	1	97.6544	6.041	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.7644	0.000	1	98.7644	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.1799	0.000	1	98.4755	1.470	8	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.5726	0.070	2	98.4755	1.470	8	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|F<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.8961	1.316	2	98.4755	1.470	8	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	98.2288	1.989	3	98.4755	1.470	8	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O){1|C<3>,2|H<1>}	93.5125	0.345	2	93.5125	0.119	2	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	95.4547	0.000	1	95.4547	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.1210	0.000	1	99.4674	1.836	13	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.4963	1.411	12	99.4674	1.836	13	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.2724	0.000	1	99.2724	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]O){1|C<4>,1|H<1>,3|C<3>}	93.0247	0.000	1	93.0247	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.8640	0.000	1	99.8640	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.2255	0.000	1	98.8917	1.027	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.4951	0.000	1	98.8917	1.027	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.5737	0.000	1	98.8917	1.027	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	99.0460	0.000	1	98.8917	1.027	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	97.1183	0.000	1	98.8917	1.027	5	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O){1|C<3>,2|H<1>}	99.1996	0.000	1	99.1996	0.000	1	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|Br<1>,1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	97.0573	0.000	1	97.6558	0.479	11	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	96.9669	0.000	1	97.6558	0.479	11	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	97.7988	0.687	9	97.6558	0.479	11	98.1952	3.562	51	98.2637	3.637	57	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NBr)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NBr)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	102.3360	0.000	1	102.3360	0.000	1	99.3355	9.497	13	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NC)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NC)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	100.7334	3.246	4	100.7334	10.536	4	99.3355	9.497	13	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	96.4950	1.877	5	96.4950	3.524	5	99.3355	9.497	13	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	101.2225	0.774	2	101.2225	0.600	2	99.3355	9.497	13	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	101.1720	0.000	1	101.1720	0.000	1	99.3355	9.497	13	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	97.7724	0.493	2	97.7724	0.243	2	99.4104	3.837	4	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(OSn)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	S(C[6a]C[6a]2)2(OSn)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	101.0485	0.732	2	101.0485	0.536	2	99.4104	3.837	4	99.3531	7.843	17	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a])	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a]){1|C<3>,2|H<1>}	103.7100	1.892	2	103.7100	3.580	2	103.7100	3.580	2	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)2(SC[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]2)	S(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)2(SC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]2){1|C<3>,2|H<1>}	104.8363	1.254	12	104.8363	1.572	12	104.8363	1.572	12	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NFeH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NFeH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	99.9084	0.000	1	99.9084	0.000	1	100.7449	11.624	5	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	104.4240	0.000	1	104.4240	0.000	1	100.7449	11.624	5	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,1|H<1>,1|S<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	97.6506	1.384	2	99.7974	14.784	3	100.7449	11.624	5	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	104.0910	0.000	1	99.7974	14.784	3	100.7449	11.624	5	103.6410	7.026	19	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	105.0045	1.985	2	103.7802	3.404	4	103.2710	4.162	7	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	102.5560	0.526	2	103.7802	3.404	4	103.2710	4.162	7	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|B<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	101.9320	0.000	1	102.5920	6.169	3	103.2710	4.162	7	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|B<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	100.5050	0.000	1	102.5920	6.169	3	103.2710	4.162	7	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a,6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]C){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	105.3390	0.000	1	102.5920	6.169	3	103.2710	4.162	7	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CCHH)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a]2)2(CCHH)	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	106.2410	0.000	1	106.2410	0.000	1	104.9550	2.991	3	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CFFH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C)	S(C[6a]C[6a]2)2(CFFH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]C){1|C<3>,1|C<4>,1|H<1>}	105.6350	0.000	1	105.6350	0.000	1	104.9550	2.991	3	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:S-3:	S(C[6a]C[6a]2)2(CH3)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	C[6a](C[6a]C[6a]H)2(SC[6a]C)	S(C[6a]C[6a]2)2(CH3)	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]C){1|C<3>,2|H<1>}	102.9890	0.000	1	102.9890	0.000	1	104.9550	2.991	3	103.7762	4.101	10	99.8811	10.666	105	99.8811	10.666	105
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	99.3742	0.000	1	99.3742	0.000	1	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	101.6420	0.000	1	100.6481	1.976	2	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	99.6542	0.000	1	100.6481	1.976	2	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	99.4385	0.419	2	98.7869	1.234	4	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	98.1351	1.352	2	98.7869	1.234	4	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O){5|C<3>}	99.1758	1.110	4	99.1758	1.232	4	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O){3|C<3>}	98.2727	0.602	3	98.2727	0.363	3	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	97.8070	1.334	17	97.8070	1.780	17	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O){2|C<3>,2|H<1>}	99.0294	0.000	1	99.0294	0.000	1	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|Br<1>,1|C<3>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	96.3733	0.000	1	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	96.9111	0.000	1	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	98.2289	0.364	2	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|F<1>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	98.0003	0.404	3	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|F<1>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	97.9218	0.602	3	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	99.0652	0.491	16	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	98.0364	0.819	33	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	98.7429	0.531	2	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a,6a]-3:C[5a]-3:S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	96.8197	0.000	1	98.2590	0.771	62	98.3100	1.146	94	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5a]-3:C[5a]-3:S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	99.9514	2.165	2	99.9514	4.685	2	99.9514	4.685	2	98.3442	1.227	96	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-3:	C[5a]-3:C[5a]-3:S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	105.8760	0.061	2	105.8760	0.004	2	105.2703	0.552	4	105.2703	0.552	4	98.6213	3.055	100	98.6213	3.055	100
887	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-3:	C[5a]-3:C[5a]-3:S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a])	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2)	S(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[5a]C[6a]){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	104.6645	0.431	2	104.6645	0.185	2	105.2703	0.552	4	105.2703	0.552	4	98.6213	3.055	100	98.6213	3.055	100
887	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	N[6]-3:C[6]-3:S-3:	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6]O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SC[6a]O)	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6]O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SC[6a]O){1|C<3>,2|H<1>}	95.9216	0.173	2	95.9216	0.030	2	95.9216	0.030	2	95.9216	0.030	2	96.8726	2.926	4	96.8726	2.926	4
887	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:	3:3:3:	4:3:3:	C[6a]-3:C[6]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6]-4:C[6]-3:S-3:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O){1|C<3>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a]O){1|C<3>,1|O<2>,2|H<1>}	97.8235	2.265	2	97.8235	5.131	2	97.8235	5.131	2	97.8235	5.131	2	96.8726	2.926	4	96.8726	2.926	4
887	643	818	0:SP3_SP2_SP2	S	C[6a]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[6a]-3:C[5]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5]-4:C[5]-3:S-3:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	95.9839	0.423	2	95.9839	0.179	2	95.9839	0.179	2	95.9839	0.179	2	95.9839	0.179	2	95.9839	0.179	2
887	643	856	0:SP3_SP2_SP2	S	C[6a]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[6a]-3:N[6]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6]-4:C[6]-4:S-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O)	N[6](C[6]C[6a]C[6]H)2(SC[6a]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O){1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2(SC[6a]O){2|H<1>,6|C<3>}	100.7290	0.000	1	100.7290	0.000	1	100.7290	0.000	1	100.7290	0.000	1	100.7290	0.000	1	100.7290	0.000	1
887	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[6a]-3:N[6]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6]-4:C[6]-4:S-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]O){2|C<3>,2|H<1>}	98.2128	0.000	1	98.2128	0.000	1	98.2128	0.000	1	98.2128	0.000	1	101.6054	23.019	2	101.6054	23.019	2
887	643	856	0:SP3_SP2_SP3	S	C[6a]	N[6]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:N[6]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	Ge[6]-3:Ge[6]-3:S-3:	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	C[6a](C[6a]C[6a]H)2(SN[6]N)	N[6](Ge[6]N[6]Cl)2(SC[6a]N)	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	C[6a](C[6a]C[6a]H)2(SN[6]N){1|C<3>,2|H<1>}	N[6](Ge[6]N[6]Cl)2(SC[6a]N){2|Si<4>,1|S<3>}	104.9980	0.000	1	104.9980	0.000	1	104.9980	0.000	1	104.9980	0.000	1	101.6054	23.019	2	101.6054	23.019	2
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:1:1:	3:3:3:	3:	C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	103.3096	3.217	12	103.3096	10.347	12	103.3096	10.347	12	103.3096	10.347	12	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	108.6373	1.074	3	108.6373	1.154	3	106.6204	3.515	9	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	105.6256	1.370	5	105.6256	1.876	5	106.6204	3.515	9	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	105.5440	0.000	1	105.5440	0.000	1	106.6204	3.515	9	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	108.4930	0.000	1	108.4930	0.000	1	105.8260	2.595	6	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	103.4240	0.000	1	103.4240	0.000	1	105.8260	2.595	6	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	105.7300	0.000	1	105.7300	0.000	1	105.8260	2.595	6	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(OFe)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(OFe)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	105.5490	0.000	1	105.5490	0.000	1	105.8260	2.595	6	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(SOO)	O(SC[6a]O)	S(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(SOO){1|C<3>,2|H<1>}	O(SC[6a]O)	105.8800	0.007	2	105.8800	0.000	2	105.8260	2.595	6	106.3027	3.098	15	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:S-3:	S-3:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	105.7980	0.000	1	105.7980	0.000	1	105.4537	0.484	3	105.4537	0.484	3	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:S-3:	S-3:	S(C[6a]C[6a]N[6a])2(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]N[6a])2(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]O){1|C<3>,1|H<1>}	O(SC[6a]2)	105.2815	0.889	2	105.2815	0.790	2	105.4537	0.484	3	105.4537	0.484	3	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	O(SC[5a]C[6a])	105.1780	0.000	1	105.1780	0.000	1	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	O(SC[5a]C[6a])	105.8885	0.121	2	105.8885	0.015	2	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]O){1|C<3>,2|H<1>}	O(SC[5a]C[6a])	105.7248	0.441	4	105.7248	0.195	4	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|Br<1>,1|C<3>,1|H<1>}	O(SC[5a]C[6a])	106.7860	0.000	1	106.5937	0.295	87	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|C<4>,1|H<1>}	O(SC[5a]C[6a])	106.6627	0.484	3	106.5937	0.295	87	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,1|F<1>,1|H<1>}	O(SC[5a]C[6a])	106.2942	0.502	6	106.5937	0.295	87	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	O(SC[5a]C[6a])	106.6406	0.541	74	106.5937	0.295	87	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|Cl<1>,1|C<3>,1|H<1>}	O(SC[5a]C[6a])	105.9033	0.183	3	106.5937	0.295	87	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5a]O){1|C<3>,2|H<1>}	O(SC[5a]C[6a])	106.3720	0.095	2	106.3720	0.009	2	106.5234	0.333	96	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6]O)	O(SC[6a]C[6])	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6]O){1|C<3>,2|H<1>}	O(SC[6a]C[6])	107.5095	0.702	2	107.5095	0.493	2	107.5095	0.493	2	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.4415	0.785	8	105.4415	0.616	8	105.7837	0.974	17	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.0879	1.090	9	106.0879	1.188	9	105.7837	0.974	17	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	107.9190	1.387	2	107.9190	1.925	2	107.9190	1.925	2	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O)	O(SC[6a]C[6])	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O){1|C<3>,2|H<1>}	O(SC[6a]C[6])	107.2425	1.788	2	107.2425	3.198	2	107.2425	3.198	2	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC[6a]O){1|C<3>,4|C<4>}	O(SC[6a]2)	105.7963	0.446	4	105.7963	0.199	4	105.7963	0.199	4	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:S-3:	S-3:	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]O){2|H<1>,5|C<3>}	O(SC[6a]2)	110.2120	0.000	1	110.2120	0.000	1	110.2120	0.000	1	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.0935	0.576	4	106.0935	0.332	4	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.6140	0.000	1	106.6140	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(SC[6a]O){1|H<1>,2|C<3>}	O(SC[6a]2)	106.9320	0.000	1	106.9320	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O){1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]2)	106.0685	0.738	4	106.0888	0.411	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]O){1|H<1>,4|C<3>}	O(SC[6a]2)	106.1700	0.000	1	106.0888	0.411	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O){2|C<3>}	O(SC[6a]2)	104.0730	0.000	1	104.0730	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|Br<1>,1|H<1>,3|C<3>}	O(SC[6a]2)	105.3430	0.000	1	105.6743	1.240	8	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|Cl<1>,1|H<1>,3|C<3>}	O(SC[6a]2)	104.8765	0.132	2	105.6743	1.240	8	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|F<1>,1|H<1>,3|C<3>}	O(SC[6a]2)	105.7125	1.283	2	105.6743	1.240	8	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]O){1|N<2>,2|C<3>,2|H<1>}	O(SC[6a]2)	106.2910	1.498	3	105.6743	1.240	8	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	108.6043	0.236	4	108.6043	0.056	4	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]2)	110.1530	0.000	1	106.5035	6.062	15	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.2428	2.330	14	106.5035	6.062	15	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]2)	108.8570	0.000	1	108.8570	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>,2|N<3>}	O(SC[6a]2)	108.3640	0.000	1	108.3640	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	105.6420	0.000	1	105.6420	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|Br<1>,1|C<3>,1|H<1>}	O(SC[6a]2)	104.1090	0.000	1	104.8866	0.296	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]2)	104.8960	0.000	1	104.8866	0.296	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	105.0240	0.000	1	104.8866	0.296	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|C<4>,2|C<3>}	O(SC[6a]2)	105.6260	0.000	1	104.8866	0.296	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]O){1|H<1>,2|C<3>}	O(SC[6a]2)	104.7780	0.000	1	104.8866	0.296	5	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.3905	0.985	2	106.3905	0.970	2	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|Br<1>,1|C<3>,1|C<4>}	O(SC[6a]2)	106.2480	0.000	1	106.3988	0.931	57	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]2)	106.7060	0.000	1	106.3988	0.931	57	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.3959	0.982	55	106.3988	0.931	57	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]2)	107.7280	0.000	1	107.7280	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)	106.6490	0.000	1	106.6490	0.000	1	106.3795	1.914	108	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]C)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	108.9040	0.000	1	108.9040	0.000	1	105.5152	4.330	19	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	104.6412	0.310	10	104.6412	0.096	10	105.5152	4.330	19	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	109.4440	0.197	2	109.4440	0.039	2	105.5152	4.330	19	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NC[6]H)(O)	C[6a](C[6a]C[6a]C)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NC[6]H)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	109.6960	0.000	1	109.6960	0.000	1	105.5152	4.330	19	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(NHH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	O(SC[6a]N)	S(C[6a]C[6a]2)(NHH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)	104.1776	0.395	5	104.1776	0.156	5	105.5152	4.330	19	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SN[5]O)	O(SC[6a]N[5])	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	C[6a](C[6a]C[6a]H)2(SN[5]O){1|C<3>,2|H<1>}	O(SC[6a]N[5])	106.0680	0.210	5	106.0680	0.044	5	106.0680	0.044	5	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O)	O(SC[6a]N[6])	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	C[6a](C[6a]C[6a]H)2(SN[6]O){1|C<3>,2|H<1>}	O(SC[6a]N[6])	105.3405	1.146	2	105.3405	1.314	2	105.3405	1.314	2	106.3492	1.506	258	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:2:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:N[6a]-2:S-3:	S-3:	S(C[6a]C[6a]N[6a])(CH3)(O)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SCO)	O(SC[6a]C)	S(C[6a]C[6a]N[6a])(CH3)(O)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SCO){2|C<3>}	O(SC[6a]C)	106.0037	0.504	3	106.0037	0.254	3	106.0037	0.254	3	106.0037	0.254	3	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6,6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6,6a]C[6a])(CC3)(O)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SCO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]C)	105.1120	0.501	2	105.1120	0.251	2	105.1120	0.251	2	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a,6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SCO){2|H<1>,3|C<3>}	O(SC[6a]C)	106.2873	0.362	3	106.2873	0.131	3	106.2848	0.087	4	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a,6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCO){1|H<1>,4|C<3>}	O(SC[6a]C)	106.2770	0.000	1	106.2770	0.000	1	106.2848	0.087	4	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO){1|Cl<1>,1|H<1>,3|C<3>}	O(SC[6a]C)	104.9260	0.168	2	105.3077	0.227	4	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SCO){1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]C)	105.6895	0.264	2	105.3077	0.227	4	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	108.7335	2.283	2	108.7335	5.213	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.9913	1.130	3	107.9913	1.277	3	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]C)2(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	110.5750	1.215	2	110.5750	1.476	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	104.9065	0.176	2	104.9065	0.031	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	106.6400	0.000	1	105.5450	1.073	3	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|H<1>,2|C<3>}	O(SC[6a]C)	104.9975	0.589	2	105.5450	1.073	3	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC3)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.1310	0.000	1	105.1310	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.0797	0.435	3	107.0797	0.189	3	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	107.7880	0.000	1	106.8815	1.643	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.9750	0.000	1	106.8815	1.643	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.3612	0.774	4	105.2988	0.469	5	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|H<1>,2|C<3>}	O(SC[6a]C)	105.0490	0.000	1	105.2988	0.469	5	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.2890	0.000	1	106.2890	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.8630	0.000	1	105.8630	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.6393	0.798	32	106.6393	0.636	32	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[5]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[5]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.5885	0.033	2	107.5885	0.001	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6]FeC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]FeC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.3580	0.000	1	106.3580	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.2447	0.845	9	107.2447	0.714	9	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.4080	0.000	1	105.4080	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.0330	0.038	2	106.0330	0.001	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]CH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.7919	0.370	8	106.7919	0.137	8	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	106.5870	0.000	1	106.5870	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.6735	0.565	2	106.6735	0.319	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.4708	0.027	5	106.4708	0.001	5	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CClCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CClCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.7190	0.641	2	107.7190	0.410	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CClHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CClHH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	104.9910	0.000	1	104.9910	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CClHH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CClHH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.6830	0.000	1	107.6830	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CFFH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CFFH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	109.2690	0.000	1	109.2690	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CFeCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CFeCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.2295	0.036	2	107.2295	0.001	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a,6a]C[5])(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a,6a]C[5])(C[6a]C[6a]H)(SCO){1|H<1>,4|C<3>}	O(SC[6a]C)	106.2340	0.000	1	106.2340	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C)	106.5270	0.000	1	105.9575	2.131	6	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.8436	1.602	5	105.9575	2.131	6	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	105.0360	0.000	1	105.0360	0.000	1	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	106.9440	0.743	4	107.1104	0.553	5	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CH3)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|N<2>,2|C<3>}	O(SC[6a]C)	107.7760	0.000	1	107.1104	0.553	5	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CHHS)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CHHS)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	107.5903	0.823	6	107.5903	0.678	6	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(CN[5]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	O(SC[6a]C)	S(C[6a]C[6a]2)(CN[5]HH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	108.2235	0.295	2	108.2235	0.087	2	106.7395	1.441	120	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C-4:O-1:	N[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]N[6a])(CH3)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SCO)	O(SC[6a]C)	S(C[6a]C[6a]N[6a])(CH3)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SCO){1|O<1>,2|C<3>}	O(SC[6a]C)	102.3360	0.331	2	102.3360	0.110	2	102.3360	0.110	2	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C[4]-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[4]O)	O(SC[6a]C[4])	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[4]O){1|C<3>,2|H<1>}	O(SC[6a]C[4])	107.2768	0.727	10	107.2768	0.528	10	107.2768	0.528	10	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	106.5487	1.796	3	106.5487	3.226	3	106.8016	2.290	5	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C[5]-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	107.1810	1.493	2	107.1810	2.230	2	106.8016	2.290	5	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	3:4:1:	3:3:3:	3:	C[6a]-3:C[6]-4:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O)	O(SC[6a]C[6])	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6a](C[6a]C[6a]H)2(SC[6]O){1|C<3>,2|H<1>}	O(SC[6a]C[6])	106.4166	0.470	5	106.4166	0.221	5	106.4166	0.221	5	106.6732	1.596	148	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO)	O(SC[6a]C)	S(CC[5,5,6]HH)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,2|H<1>}	O(SC[6a]C)	104.1430	0.249	2	104.1430	0.062	2	104.1430	0.062	2	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[3,3]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3,3]O)	O(SC[3,3]C[6a])	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3,3]O){1|C<3>,2|H<1>}	O(SC[3,3]C[6a])	105.7490	0.000	1	105.7490	0.000	1	105.7490	0.000	1	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[3,6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3,6]O)	O(SC[3,6]C[6a])	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3,6]O){1|C<3>,2|H<1>}	O(SC[3,6]C[6a])	106.0030	0.382	2	106.0030	0.146	2	106.0030	0.146	2	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3]O)	O(SC[6a]C[3])	S(C[3]C[3]O[3]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3]O){1|C<3>,2|H<1>}	O(SC[6a]C[3])	107.6385	0.301	2	107.6385	0.090	2	107.8060	0.129	3	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3]O)	O(SC[6a]C[3])	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[3]O){1|C<3>,2|H<1>}	O(SC[6a]C[3])	108.1410	0.000	1	108.1410	0.000	1	107.8060	0.129	3	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[4]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[4]O)	O(SC[6a]C[4])	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[4]O){1|C<3>,2|H<1>}	O(SC[6a]C[4])	105.1140	0.000	1	105.1140	0.000	1	105.1140	0.000	1	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O)	O(SC[5,5]C[6a])	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O){1|C<3>,2|H<1>}	O(SC[5,5]C[6a])	106.5250	0.798	2	106.5250	0.636	2	106.7346	0.405	5	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O)	O(SC[5,5]C[6a])	S(C[5,5]C[5,5]2C[5])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O){1|C<3>,2|H<1>}	O(SC[5,5]C[6a])	106.4500	0.000	1	106.4500	0.000	1	106.7346	0.405	5	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O)	O(SC[5,5]C[6a])	S(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,5]O){1|C<3>,2|H<1>}	O(SC[5,5]C[6a])	107.0865	0.753	2	107.0865	0.567	2	106.7346	0.405	5	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,6,6]O)	O(SC[5,6,6]C[6a])	S(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,6,6]O){1|C<3>,2|H<1>}	O(SC[5,6,6]C[6a])	106.2230	0.000	1	106.2230	0.000	1	106.2230	0.000	1	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,6]O)	O(SC[5,6]C[6a])	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5,6]O){1|C<3>,2|H<1>}	O(SC[5,6]C[6a])	104.9105	0.971	2	104.9105	0.943	2	104.9105	0.943	2	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5]C[5,6]C[5]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[5]C[5,6]C[5]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	104.9350	0.000	1	104.9350	0.000	1	105.5132	0.670	9	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	106.0320	0.000	1	106.0320	0.000	1	105.5132	0.670	9	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	863	0:SP3_SP2_SP2	S	C[6a]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O)	O(SC[6a]C[5])	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SC[5]O){1|C<3>,2|H<1>}	O(SC[6a]C[5])	105.5217	0.890	7	105.5217	0.792	7	105.5132	0.670	9	105.9196	1.320	26	106.3404	2.042	465	106.3404	2.042	465
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:	S(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(SOO)	O(CC[6,6]C[6a]H)(SC[6a]O)	S(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(SOO){1|C<3>,2|H<1>}	O(CC[6,6]C[6a]H)(SC[6a]O)	96.2190	0.000	1	96.2190	0.000	1	96.2190	0.000	1	95.5439	7.227	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5,6]-4:S-3:	S(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOO)	O(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]O)	S(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SOO){1|C<3>,2|H<1>}	O(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]O)	91.3893	0.000	1	91.3893	0.000	1	91.3893	0.000	1	95.5439	7.227	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6]-4:S-3:	S(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(SOO)	O(C[6]C[6]2H)(SC[6a]O)	S(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(SOO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(SC[6a]O)	94.5198	0.000	1	94.5198	0.000	1	94.5198	0.000	1	95.5439	7.227	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:S-3:	Si-4:S-3:	S(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(SOO)	O(SiC[6a]2Si)(SC[6a]O)	S(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(SOO){1|C<3>,2|H<1>}	O(SiC[6a]2Si)(SC[6a]O)	97.7956	0.042	2	97.7956	0.002	2	97.7956	0.002	2	95.5439	7.227	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O)	O(SC[6a]2)(H)	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)(H)	103.9395	0.162	2	103.9395	0.026	2	104.2373	0.385	4	104.3024	0.310	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]H)2(SC[6a]O)	O(SC[6a]2)(H)	S(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]H)2(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]2)(H)	104.5350	0.880	2	104.5350	0.774	2	104.2373	0.385	4	104.3024	0.310	5	99.9231	24.658	10	99.9231	24.658	10
887	643	893	0:SP3_SP2_SP3	S	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:	S(C[6a]C[6a]2)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SNO)	O(SC[6a]N)(H)	S(C[6a]C[6a]2)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6a]N)(H)	104.5630	0.000	1	104.5630	0.000	1	104.5630	0.000	1	104.3024	0.310	5	99.9231	24.658	10	99.9231	24.658	10
887	643	901	0:SP3_SP1_SP2	S	C[6a]	N	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:S-3:	S-3:	S(C[6a]C[6a]2)2(N)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)	S(C[6a]C[6a]2)2(N)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)	109.7250	0.875	2	109.7250	0.766	2	109.7250	0.766	2	109.7250	0.766	2	109.7250	0.766	2	109.7250	0.766	2
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:2:1:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-2:H-1:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CC[5,6])(H)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CC[5,6])(H)	98.0755	0.000	1	98.0755	0.000	1	98.0755	0.000	1	98.0755	0.000	1	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-3:S-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(CC[5,6]I)(SC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(CC[5,6]I)(SC[6a]O)(H)	95.5502	0.000	1	95.5502	0.000	1	97.3849	2.681	4	97.4354	1.510	8	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-3:S-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(CC[6a]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(CC[6a]H)(SC[6a]O)(H)	97.9965	1.333	3	97.9965	1.777	3	97.3849	2.681	4	97.4354	1.510	8	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CCH)(H)	96.7223	0.386	2	96.7223	0.149	2	97.4858	0.836	4	97.4354	1.510	8	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CCI)(H)	S(C[6a]C[6a]2)(CCH)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CCI)(H)	98.2494	0.165	2	98.2494	0.027	2	97.4858	0.836	4	97.4354	1.510	8	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:3:2:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CCC)(CN)	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CCC)(CN)	94.5413	0.000	1	94.5413	0.000	1	94.5413	0.000	1	94.5413	0.000	1	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:4:3:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CC3)(CHH)	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CC3)(CHH)	99.7942	0.872	5	99.7942	0.761	5	98.9861	4.527	6	98.9861	4.527	6	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	3:4:3:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(SC[6a]O)(CCHH)(CSeC)	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(SC[6a]O)(CCHH)(CSeC)	94.9457	0.000	1	94.9457	0.000	1	98.9861	4.527	6	98.9861	4.527	6	97.9983	3.586	17	97.9983	3.586	17
887	643	930	0:SP3_SP2_SP2	S	C[6a]	C	3:3:1:	3:3:3:	4:3:3:	C[6a]-3:C-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO)	C(CC[6a]HO)(SC[6a]O)(CHO)	S(C[6a]C[6a]2)(CCC)(O)	C[6a](C[6a]C[6a]H)2(SCO){1|C<3>,2|H<1>}	C(CC[6a]HO)(SC[6a]O)(CHO)	99.9539	0.000	1	99.9539	0.000	1	99.9539	0.000	1	99.9539	0.000	1	97.9983	3.586	17	97.9983	3.586	17
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	C-3:S-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(CC[6a]C)(SC[6a]O)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]C)(SC[6a]O)	94.2178	0.227	2	94.2178	0.052	2	94.2242	0.026	3	95.2117	2.105	6	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	C-3:S-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(CC[6a]C)(SC[6a]O)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]C)(SC[6a]O)	94.2370	0.000	1	94.2370	0.000	1	94.2242	0.026	3	95.2117	2.105	6	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(SC[6a]O)(CCN)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(CCN)	97.5546	0.000	1	97.5546	0.000	1	96.1991	2.311	3	95.2117	2.105	6	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]O)(CCH)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(CCH)	94.5556	0.000	1	94.5556	0.000	1	96.1991	2.311	3	95.2117	2.105	6	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]O)(CCN)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(CCN)	96.4872	0.000	1	96.4872	0.000	1	96.1991	2.311	3	95.2117	2.105	6	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	3:4:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-4:	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]O)(CCCH)	S(C[6a]C[6a]2)(NC)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(CCCH)	95.7252	2.041	2	95.7252	4.166	2	95.7252	4.166	2	95.7252	4.166	2	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:1:	3:3:3:	4:3:	C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-3:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]CO)(SC[6a]O)	S(C[6a]C[6a]2)(NS)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]CO)(SC[6a]O)	97.4835	0.000	1	97.4835	0.000	1	97.4835	0.000	1	97.4835	0.000	1	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:2:2:	3:3:3:	3:3:	C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-3:	C-3:S-3:	S(C[6a]C[6a]2)(NC)2	C[6a](C[6a]C[6a]H)2(SNN)	N(CC[6a]N)(SC[6a]N)	S(C[6a]C[6a]2)(NC)2	C[6a](C[6a]C[6a]H)2(SNN){1|C<3>,2|H<1>}	N(CC[6a]N)(SC[6a]N)	98.9314	1.627	8	98.9314	2.647	8	98.9314	2.647	8	98.9314	2.647	8	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:Br-1:	S(C[6a]C[6a]2)2(NBr)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(Br)	S(C[6a]C[6a]2)2(NBr)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(Br)	112.1775	1.620	2	112.1775	2.624	2	112.1775	2.624	2	111.8129	1.106	11	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:	S(C[6a]C[6a]2)2(NH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(H)	S(C[6a]C[6a]2)2(NH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(H)	111.7319	1.007	9	111.7319	1.014	9	111.7319	1.014	9	111.8129	1.106	11	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:C-3:	S(C[6a]C[6a]2)2(NC)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(CCN)	S(C[6a]C[6a]2)2(NC)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(CCN)	103.8762	3.285	8	103.8762	10.794	8	103.8762	10.794	8	103.9299	8.707	10	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:S-3:	S(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(SCC)	S(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(SCC)	104.1450	1.639	2	104.1450	2.687	2	104.1450	2.687	2	103.9299	8.707	10	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	3:4:	C[6a]-3:N[6]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:Si-4:	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	C[6a](C[6a]C[6a]H)2(SN[6]N)	N(SC[6a]N[6])(SiC3)	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	C[6a](C[6a]C[6a]H)2(SN[6]N){1|C<3>,2|H<1>}	N(SC[6a]N[6])(SiC3)	103.6090	0.000	1	103.6090	0.000	1	103.6090	0.000	1	103.6090	0.000	1	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	P-4:S-3:	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(PC[6a]2C)(SC[6a]2)	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(PC[6a]2C)(SC[6a]2)	103.4910	1.860	2	103.4910	3.458	2	103.6028	8.300	4	103.6028	8.300	4	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:S-3:	P-4:S-3:	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(PC[6a]3)(SC[6a]2)	S(C[6a]C[6a]2)2(NP)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(PC[6a]3)(SC[6a]2)	103.7145	4.625	2	103.7145	21.392	2	103.6028	8.300	4	103.6028	8.300	4	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:	3:3:3:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:S-3:	S-3:C-2:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SCN)	N(SC[6a]C)(CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SCN){1|C<3>,2|H<1>}	N(SC[6a]C)(CN)	105.8268	0.084	8	105.8268	0.007	8	105.8268	0.007	8	105.8268	0.007	8	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:	3:3:3:	4:3:	C[6a]-3:C-4:N-2:	C[6a,6a]-3:C[6a]-3:S-3:	S-4:S-3:	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SCN)	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a,6a]C[6a])(CH3)(NS)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SCN){1|H<1>,3|C<3>}	N(SC[6a]OO)(SC[6a]C)	106.3180	0.000	1	106.3180	0.000	1	106.3180	0.000	1	105.2243	0.387	9	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:	3:3:3:	4:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:S-3:	S-4:S-3:	S(C[6a]C[6a]2)(CCHH)(NS)	C[6a](C[6a]C[6a]H)2(SCN)	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(CCHH)(NS)	C[6a](C[6a]C[6a]H)2(SCN){1|C<3>,2|H<1>}	N(SC[6a]OO)(SC[6a]C)	104.8125	1.240	2	104.8125	1.537	2	105.0876	0.250	8	105.2243	0.387	9	103.8758	28.993	60	103.8758	28.993	60
887	643	941	0:SP3_SP2_SP2	S	C[6a]	N	3:4:2:	3:3:3:	4:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:S-3:	S-4:S-3:	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C[6a](C[6a]C[6a]H)2(SCN)	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(CC[6a]HH)(NS)	C[6a](C[6a]C[6a]H)2(SCN){1|C<3>,2|H<1>}	N(SC[6a]OO)(SC[6a]C)	105.1793	0.051	6	105.1793	0.003	6	105.0876	0.250	8	105.2243	0.387	9	103.8758	28.993	60	103.8758	28.993	60
887	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]O)(H)	97.1956	0.000	1	97.1956	0.000	1	97.1956	0.000	1	97.1956	0.000	1	102.9912	28.806	3	102.9912	28.806	3
887	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,1|H<1>,1|S<3>}	N(SC[6a]2)(H)2	103.9880	0.000	1	105.8890	7.228	2	105.8890	7.228	2	105.8890	7.228	2	102.9912	28.806	3	102.9912	28.806	3
887	643	956	0:SP3_SP2_SP2	S	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(H)2	107.7900	0.000	1	105.8890	7.228	2	105.8890	7.228	2	105.8890	7.228	2	102.9912	28.806	3	102.9912	28.806	3
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]O)(H)2	S(C[6a]C[6a]2)(NHH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(H)2	97.6872	0.469	5	97.6872	0.220	5	97.6872	0.220	5	97.6872	0.220	5	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	3:4:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	S-3:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(SC[6a]O)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(SC[6a]O)(CCCH)(H)	98.1791	1.868	6	98.1791	3.488	6	98.1791	3.488	6	98.1791	3.488	6	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]O)(H)	95.7581	0.000	1	95.7581	0.000	1	97.3368	1.316	4	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]O)(H)	97.8207	0.784	2	97.8207	0.615	2	97.3368	1.316	4	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO)	N(CC[6a]SiH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]SiH)(SC[6a]O)(H)	97.9476	0.000	1	97.9476	0.000	1	97.3368	1.316	4	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	94.2808	0.000	1	94.2808	0.000	1	94.4939	0.091	2	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[5]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	94.7069	0.000	1	94.7069	0.000	1	94.4939	0.091	2	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)	C[6a](C[6a]C[6a]C)2(SNO)	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)	C[6a](C[6a]C[6a]C)2(SNO){1|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	94.4881	0.000	1	94.4881	0.000	1	94.4881	0.000	1	96.1176	2.986	7	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:2:	3:3:3:	4:3:1:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SNO)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(OH)	C[6a](C[6a]C[6a]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]CH)(SC[6a]O)(H)	97.1285	0.000	1	97.1285	0.000	1	97.1285	0.000	1	97.1285	0.000	1	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]N)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(H)2	103.4600	0.000	1	103.4600	0.000	1	106.8472	18.086	6	106.8472	18.086	6	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,1|H<1>,1|S<3>}	N(SC[6a]2)(H)2	105.4150	0.000	1	107.5246	19.165	5	106.8472	18.086	6	106.8472	18.086	6	99.5418	23.463	25	99.5418	23.463	25
887	643	956	0:SP3_SP2_SP3	S	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(SC[6a]N){1|C<3>,2|H<1>}	N(SC[6a]2)(H)2	108.0520	4.868	4	107.5246	19.165	5	106.8472	18.086	6	106.8472	18.086	6	99.5418	23.463	25	99.5418	23.463	25
887	727	727	0:SP3_SP2_SP2	S	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:S-3:	C[5a]-3:S[5a]-2:S-3:	S(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	S(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O){2|C<3>,2|H<1>}	95.5803	0.000	1	95.5803	0.000	1	95.5803	0.000	1	95.5803	0.000	1	95.5803	0.000	1	95.5803	0.000	1
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:S-3:	S-3:	S(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	O(SC[5a]2)	S(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O){2|C<3>,2|H<1>}	O(SC[5a]2)	109.0885	1.825	2	109.0885	3.331	2	109.0885	3.331	2	109.0885	3.331	2	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]O){5|C<3>}	O(SC[5a]C[6a])	109.9583	0.533	4	109.9583	0.284	4	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]O){3|C<3>}	O(SC[5a]C[6a])	111.0143	0.571	3	111.0143	0.325	3	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]O){1|H<1>,4|C<3>}	O(SC[5a]C[6a])	106.6419	0.930	17	106.6419	0.864	17	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O){2|C<3>,2|H<1>}	O(SC[5a]C[6a])	108.0970	0.000	1	108.0970	0.000	1	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|C<4>,2|C<3>}	O(SC[5a]C[6a])	110.9311	0.648	25	109.2047	2.275	69	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]O){1|H<1>,2|C<3>}	O(SC[5a]C[6a])	108.2238	0.803	44	109.2047	2.275	69	108.8193	3.022	94	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	O(SC[5a]C[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	O(SC[5a]C[6a])	107.4705	2.064	2	107.4705	4.260	2	107.4705	4.260	2	108.7912	3.040	96	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:S-3:	S-3:	S(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(SCO){2|C<3>}	O(SC[5a]C)	104.4260	0.000	1	104.4260	0.000	1	104.4260	0.000	1	106.7592	2.559	8	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:S-3:	S-3:	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO)	O(SC[5a]C)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO){2|C<3>}	O(SC[5a]C)	109.6090	0.000	1	109.6090	0.000	1	107.0926	1.948	7	106.7592	2.559	8	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:S-3:	S-3:	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	O(SC[5a]C)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	O(SC[5a]C)	106.5235	1.124	4	106.5235	1.262	4	107.0926	1.948	7	106.7592	2.559	8	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:S-3:	S-3:	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO)	O(SC[5a]C)	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO){2|C<3>}	O(SC[5a]C)	107.3230	0.000	1	107.3230	0.000	1	107.0926	1.948	7	106.7592	2.559	8	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:S-3:	S-3:	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO)	O(SC[5a]C)	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO){2|H<1>}	O(SC[5a]C)	106.6220	0.000	1	106.6220	0.000	1	107.0926	1.948	7	106.7592	2.559	8	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	O(SC[5a]C)	106.4740	0.000	1	106.4740	0.000	1	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	O(SC[5a]C)	109.0220	0.000	1	109.0220	0.000	1	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	O(SC[5a]C)	106.9399	0.496	20	106.9399	0.246	20	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){1|C<4>,1|H<1>,2|C<3>}	O(SC[5a]C)	107.7150	0.000	1	108.1647	0.739	3	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SCO){2|C<3>,2|H<1>}	O(SC[5a]C)	108.3895	1.084	2	108.1647	0.739	3	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	O(SC[5a]C)	107.7190	0.000	1	107.7190	0.000	1	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SCO){5|C<3>}	O(SC[5a]C)	108.4493	0.849	3	108.4493	0.721	3	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SCO){3|C<3>}	O(SC[5a]C)	110.4620	0.000	1	110.4620	0.000	1	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCO){1|H<1>,4|C<3>}	O(SC[5a]C)	106.8626	0.753	43	106.8626	0.567	43	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO)	O(SC[5a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SCO){1|H<1>,2|C<3>}	O(SC[5a]C)	106.9479	0.714	35	106.9479	0.509	35	107.0425	0.717	108	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a]2)(CF3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	O(SC[5a]C)	S(C[5a]C[5a]2)(CF3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	O(SC[5a]C)	108.7090	0.000	1	108.7090	0.000	1	108.7090	0.000	1	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:S-3:	S-3:	S(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	O(SC[5a]C)	S(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	O(SC[5a]C)	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O)	O(SC[5a]C[5])	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]O){1|H<1>,2|C<3>}	O(SC[5a]C[5])	107.4210	0.231	2	107.4210	0.053	2	107.4210	0.053	2	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	O(SC[5a]C[6])	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|C<4>,2|C<3>}	O(SC[5a]C[6])	108.7020	0.000	1	107.1068	0.689	9	107.1068	0.689	9	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a,6a]-3:C[5a]-3:S-3:	S-3:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O)	O(SC[5a]C[6])	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]O){1|H<1>,2|C<3>}	O(SC[5a]C[6])	106.9074	0.615	8	107.1068	0.689	9	107.1068	0.689	9	107.0720	0.714	121	107.8058	2.505	227	107.8058	2.505	227
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:O-1:	N[6]-3:C[6]-3:S-3:	S-3:	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SC[6a]O)	O(SC[6a]C[6])	S(C[6]C[6]N[6])(C[6a]C[6a]2)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SC[6a]O){1|C<3>,2|H<1>}	O(SC[6a]C[6])	106.5715	0.387	2	106.5715	0.150	2	106.5715	0.150	2	106.0290	0.958	3	106.6074	1.395	8	106.6074	1.395	8
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:	3:3:3:	3:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:S-3:	S-3:	S(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(SNO)	O(SC[6]N)	S(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(SNO){1|C<3>,2|H<1>}	O(SC[6]N)	104.9440	0.000	1	104.9440	0.000	1	104.9440	0.000	1	106.0290	0.958	3	106.6074	1.395	8	106.6074	1.395	8
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[6]-3:O-1:	C[6]-4:C[6]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a]O)	O(SC[6a]C[6])	S(C[6a]C[6a]2)(C[6]C[6]2)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a]O){1|C<3>,1|O<2>,2|H<1>}	O(SC[6a]C[6])	106.3820	0.192	2	106.3820	0.037	2	106.3820	0.037	2	106.3820	0.037	2	106.6074	1.395	8	106.6074	1.395	8
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:	3:2:3:	3:	C[6]-3:C-4:O-1:	C[6]-3:C[6]-2:S-3:	S-3:	S(C[6]C[6]2)(CC[6a]HH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(SCO)	O(SC[6]C)	S(C[6]C[6]2)(CC[6a]HH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(SCO){1|C<3>,2|H<1>}	O(SC[6]C)	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1	106.3900	0.000	1	106.6074	1.395	8	106.6074	1.395	8
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:	3:3:3:	3:	C[6]-3:C-4:O-1:	N[6]-3:C[6]-3:S-3:	S-3:	S(C[6]C[6]N[6])(CCHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SCO)	O(SC[6]C)	S(C[6]C[6]N[6])(CCHH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(SCO){1|C<3>,2|H<1>}	O(SC[6]C)	106.4360	0.000	1	106.4360	0.000	1	106.4360	0.000	1	106.4360	0.000	1	106.6074	1.395	8	106.6074	1.395	8
887	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:	3:4:3:	3:	C[6]-3:C-4:O-1:	C[6,6]-3:C[6]-4:S-3:	S-3:	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]HH)(SCO)	O(SC[6]C)	S(C[6]C[6,6]C[6])(CC[5,5,6]HH)(O)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]HH)(SCO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6]C)	109.1820	0.000	1	109.1820	0.000	1	109.1820	0.000	1	109.1820	0.000	1	106.6074	1.395	8	106.6074	1.395	8
887	762	956	0:SP3_SP2_SP3	S	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:S-3:	C-4:S-3:H-1:	S(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(SNO)	N(CC[6a]CC)(SC[6]O)(H)	S(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(SNO){1|C<3>,2|H<1>}	N(CC[6a]CC)(SC[6]O)(H)	93.9318	0.000	1	93.9318	0.000	1	93.9318	0.000	1	93.9318	0.000	1	93.9318	0.000	1	93.9318	0.000	1
887	790	790	0:SP3_SP-NON_SP-NON	S	Cl	Cl	1:1:1:	3:	3:	Cl-1:Cl-1:Cl-1:	S-3:	S-3:	S(Cl)3	Cl(SCl2)	Cl(SCl2)	S(Cl)3	Cl(SCl2)	Cl(SCl2)	102.6890	0.417	3	102.6890	0.174	3	102.6890	0.174	3	102.6890	0.174	3	99.7392	6.375	8	99.7392	6.375	8
887	790	790	0:SP3_SP-NON_SP-NON	S	Cl	Cl	2:1:1:	3:	3:	N-2:Cl-1:Cl-1:	S-3:	S-3:	S(NC[6a])(Cl)2	Cl(SClN)	Cl(SClN)	S(NC[6a])(Cl)2	Cl(SClN)	Cl(SClN)	96.6730	0.000	1	96.6730	0.000	1	96.6730	0.000	1	97.9693	0.629	5	99.7392	6.375	8	99.7392	6.375	8
887	790	790	0:SP3_SP-NON_SP-NON	S	Cl	Cl	2:1:1:	3:	3:	O-2:Cl-1:Cl-1:	S-3:	S-3:	S(OHf)(Cl)2	Cl(SClO)	Cl(SClO)	S(OHf)(Cl)2	Cl(SClO)	Cl(SClO)	98.5309	0.000	1	98.5309	0.000	1	98.2934	0.138	4	97.9693	0.629	5	99.7392	6.375	8	99.7392	6.375	8
887	790	790	0:SP3_SP-NON_SP-NON	S	Cl	Cl	2:1:1:	3:	3:	O-2:Cl-1:Cl-1:	S-3:	S-3:	S(OTi)(Cl)2	Cl(SClO)	Cl(SClO)	S(OTi)(Cl)2	Cl(SClO)	Cl(SClO)	98.2143	0.412	3	98.2143	0.170	3	98.2934	0.138	4	97.9693	0.629	5	99.7392	6.375	8	99.7392	6.375	8
887	790	941	0:SP3_SP-NON_SP2	S	Cl	N	2:1:1:	3:	3:3:	N-2:Cl-1:Cl-1:	S-3:	C[6a]-3:S-3:	S(NC[6a])(Cl)2	Cl(SClN)	N(C[6a]C[6a]N[6a])(SCl2)	S(NC[6a])(Cl)2	Cl(SClN)	N(C[6a]C[6a]N[6a])(SCl2)	109.4510	0.000	1	109.4510	0.000	1	109.4510	0.000	1	109.4510	0.000	1	106.6533	6.938	3	106.6533	6.938	3
887	790	941	0:SP3_SP-NON_SP2	S	Cl	N	2:2:1:	3:	3:2:	N-2:N-2:Cl-1:	S-3:	S-3:S-2:	S(NS)2(Cl)	Cl(SNN)	N(SClN)(SN)	S(NS)2(Cl)	Cl(SNN)	N(SClN)(SN)	105.2545	1.462	2	105.2545	2.136	2	105.2545	2.136	2	105.2545	2.136	2	106.6533	6.938	3	106.6533	6.938	3
887	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:S-3:	S-3:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O)	O(SC[6a]C[5])	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(SC[6a]C[5])	106.0985	0.392	2	106.0985	0.154	2	106.0985	0.154	2	106.0985	0.154	2	106.0985	0.154	2	106.0985	0.154	2
887	830	830	0:SP3_SP-NON_SP-NON	S	F	F	1:1:1:	3:	3:	F-1:F-1:F-1:	S-3:	S-3:	S(F)3	F(SFF)	F(SFF)	S(F)3	F(SFF)	F(SFF)	97.0234	0.732	6	97.0234	0.536	6	97.0234	0.536	6	97.0234	0.536	6	97.0234	0.536	6	97.0234	0.536	6
887	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:S-3:	S-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(SC[6a]O)	O(SC[6a]N[6])	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6a]C[6]H)2(SC[6a]O){2|H<1>,6|C<3>}	O(SC[6a]N[6])	109.0850	0.000	1	109.0850	0.000	1	109.0850	0.000	1	109.0850	0.000	1	106.2146	3.941	5	106.2146	3.941	5
887	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:S-3:	S-3:	S(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO)	O(SN[6]C)	S(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO){2|H<1>,4|C<3>}	O(SN[6]C)	104.8413	0.391	3	104.8413	0.153	3	105.4970	1.821	4	105.4970	1.821	4	106.2146	3.941	5	106.2146	3.941	5
887	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:S-3:	S-3:	S(N[6]C[6]2)(CC[6a]FF)(O)	N[6](C[6]C[6]HO)(C[6]C[6]C)(SCO)	O(SN[6]C)	S(N[6]C[6]2)(CC[6a]FF)(O)	N[6](C[6]C[6]HO)(C[6]C[6]C)(SCO){1|C<4>,3|H<1>}	O(SN[6]C)	107.4640	0.000	1	107.4640	0.000	1	105.4970	1.821	4	105.4970	1.821	4	106.2146	3.941	5	106.2146	3.941	5
887	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[6]-3:O-1:	C[6]-4:C[6]-4:S-3:	S-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]O)	O(SC[6a]N[6])	S(C[6a]C[6a]2)(N[6]C[6]2)(O)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]O){2|C<3>,2|H<1>}	O(SC[6a]N[6])	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	108.0608	14.230	5	108.0608	14.230	5
887	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:	4:3:3:	3:	N[6]-3:C-4:O-1:	C[6]-4:C[6]-3:S-3:	S-3:	S(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO)	O(SN[6]C)	S(N[6]C[6]2)(CC3)(O)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(SCO){2|H<1>,4|C<3>}	O(SN[6]C)	104.6320	0.199	2	104.6320	0.040	2	104.6320	0.040	2	104.6320	0.040	2	108.0608	14.230	5	108.0608	14.230	5
887	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:	4:4:3:	3:	N[6]-3:C-4:O-1:	C[6,6]-4:C[6]-4:S-3:	S-3:	S(N[6]C[6,6]C[6])(CC3)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO)	O(SN[6]C)	S(N[6]C[6,6]C[6])(CC3)(O)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO){1|C<4>,4|C<3>}	O(SN[6]C)	108.6490	0.632	2	108.6490	0.400	2	108.6490	0.400	2	108.6490	0.400	2	108.0608	14.230	5	108.0608	14.230	5
887	856	941	0:SP3_SP2_SP3	S	N[6]	N	3:3:2:	3:3:3:	3:4:	C[6a]-3:N[6]-3:N-2:	Ge[6]-3:Ge[6]-3:S-3:	S-3:Si-4:	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	N[6](Ge[6]N[6]Cl)2(SC[6a]N)	N(SC[6a]N[6])(SiC3)	S(C[6a]C[6a]2)(N[6]Ge[6]2)(NSi)	N[6](Ge[6]N[6]Cl)2(SC[6a]N){2|Si<4>,1|S<3>}	N(SC[6a]N[6])(SiC3)	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1
887	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:	3:	3:	O-1:O-1:O-1:	S-3:	S-3:	S(O)3	O(SOO)	O(SOO)	S(O)3	O(SOO)	O(SOO)	109.7807	6.115	15	109.7807	37.390	15	109.7807	37.390	15	109.7807	37.390	15	111.2251	34.885	27	111.2251	34.885	27
887	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:	3:	3:	N-2:O-1:O-1:	S-3:	S-3:	S(NS)(O)2	O(SNO)	O(SNO)	S(NS)(O)2	O(SNO)	O(SNO)	122.4930	0.000	1	122.4930	0.000	1	122.4930	0.000	1	122.4930	0.000	1	111.2251	34.885	27	111.2251	34.885	27
887	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:	3:	3:	C[6a]-3:O-1:O-1:	S-3:	S-3:	S(C[6a]C[6a]2)(O)2	O(SC[6a]O)	O(SC[6a]O)	S(C[6a]C[6a]2)(O)2	O(SC[6a]O)	O(SC[6a]O)	112.1987	3.762	6	112.1987	14.149	6	112.1987	14.149	6	112.1987	14.149	6	111.2251	34.885	27	111.2251	34.885	27
887	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:	3:	3:	C-4:O-1:O-1:	S-3:	S-3:	S(CF3)(O)2	O(SCO)	O(SCO)	S(CF3)(O)2	O(SCO)	O(SCO)	122.7840	0.000	1	122.7840	0.000	1	112.1362	36.177	5	112.1362	36.177	5	111.2251	34.885	27	111.2251	34.885	27
887	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:	3:	3:	C-4:O-1:O-1:	S-3:	S-3:	S(CHHS)(O)2	O(SCO)	O(SCO)	S(CHHS)(O)2	O(SCO)	O(SCO)	109.4742	0.998	4	109.4742	0.996	4	112.1362	36.177	5	112.1362	36.177	5	111.2251	34.885	27	111.2251	34.885	27
887	863	892	0:SP3_SP2_SP3	S	O	N	4:4:1:	3:	4:3:1:1:	N-4:C-4:O-1:	S-3:	C-4:S-3:H-1:H-1:	S(NCHH)(CC3)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)2	S(NCHH)(CC3)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)2	110.2075	0.404	2	110.2075	0.163	2	110.2075	0.163	2	110.2075	0.163	2	110.2075	0.163	2	110.2075	0.163	2
887	863	893	0:SP3_SP2_SP2	S	O	O	2:2:1:	3:	3:3:	O-2:O-2:O-1:	S-3:	C[6a]-3:S-3:	S(OC[6a])(OP)(O)	O(SOO)	O(C[6a]C[6a]2)(SOO)	S(OC[6a])(OP)(O)	O(SOO)	O(C[6a]C[6a]2)(SOO)	109.7225	0.292	2	109.7225	0.085	2	108.9095	2.669	6	108.9095	2.669	6	108.9095	2.669	6	108.9095	2.669	6
887	863	893	0:SP3_SP2_SP2	S	O	O	2:2:1:	3:	3:3:	O-2:O-2:O-1:	S-3:	C[6a]-3:S-3:	S(OC[6a])2(O)	O(SOO)	O(C[6a]C[6a]2)(SOO)	S(OC[6a])2(O)	O(SOO)	O(C[6a]C[6a]2)(SOO)	108.5030	1.939	4	108.5030	3.759	4	108.9095	2.669	6	108.9095	2.669	6	108.9095	2.669	6	108.9095	2.669	6
887	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	S-3:	C-4:S-3:	S(OC)2(O)	O(SOO)	O(CCCH)(SOO)	S(OC)2(O)	O(SOO)	O(CCCH)(SOO)	101.1120	1.764	2	101.1120	3.110	2	105.9601	29.251	6	105.2458	23.412	10	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	S-3:	C-4:S-3:	S(OC)2(O)	O(SOO)	O(CH3)(SOO)	S(OC)2(O)	O(SOO)	O(CH3)(SOO)	111.1610	2.674	2	111.1610	7.152	2	105.9601	29.251	6	105.2458	23.412	10	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	S-3:	C-4:S-3:	S(OC[6])(OC)(O)	O(SOO)	O(CCHH)(SOO)	S(OC[6])(OC)(O)	O(SOO)	O(CCHH)(SOO)	105.6075	5.885	2	105.6075	34.636	2	105.9601	29.251	6	105.2458	23.412	10	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	S-3:	C[6]-4:S-3:	S(OC[6])(OC)(O)	O(SOO)	O(C[6]C[6,6]C[6]H)(SOO)	S(OC[6])(OC)(O)	O(SOO)	O(C[6]C[6,6]C[6]H)(SOO)	105.9285	6.664	2	105.9285	44.415	2	105.9285	44.415	2	105.2458	23.412	10	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	S-3:	P-4:S-3:	S(OC[6a])(OP)(O)	O(SOO)	O(PC[6a]C[6]B)(SOO)	S(OC[6a])(OP)(O)	O(SOO)	O(PC[6a]C[6]B)(SOO)	102.4200	0.269	2	102.4200	0.072	2	102.4200	0.072	2	105.2458	23.412	10	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:	3:	4:3:	C[6a]-3:O-2:O-1:	S-3:	C-4:S-3:	S(C[6a]C[6a]2)(OC)(O)	O(SC[6a]O)	O(CC[6,6]C[6a]H)(SC[6a]O)	S(C[6a]C[6a]2)(OC)(O)	O(SC[6a]O)	O(CC[6,6]C[6a]H)(SC[6a]O)	105.6020	0.000	1	105.6020	0.000	1	105.6020	0.000	1	107.0600	7.572	5	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:	3:	4:3:	C[6a]-3:O-2:O-1:	S-3:	C[5,6]-4:S-3:	S(C[6a]C[6a]2)(OC[5,6])(O)	O(SC[6a]O)	O(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]O)	S(C[6a]C[6a]2)(OC[5,6])(O)	O(SC[6a]O)	O(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]O)	107.6370	0.000	1	107.6370	0.000	1	107.6370	0.000	1	107.0600	7.572	5	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:	3:	4:3:	C[6a]-3:O-2:O-1:	S-3:	C[6]-4:S-3:	S(C[6a]C[6a]2)(OC[6])(O)	O(SC[6a]O)	O(C[6]C[6]2H)(SC[6a]O)	S(C[6a]C[6a]2)(OC[6])(O)	O(SC[6a]O)	O(C[6]C[6]2H)(SC[6a]O)	111.6410	0.000	1	111.6410	0.000	1	111.6410	0.000	1	107.0600	7.572	5	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:	3:	4:3:	C[6a]-3:O-2:O-1:	S-3:	Si-4:S-3:	S(C[6a]C[6a]2)(OSi)(O)	O(SC[6a]O)	O(SiC[6a]2Si)(SC[6a]O)	S(C[6a]C[6a]2)(OSi)(O)	O(SC[6a]O)	O(SiC[6a]2Si)(SC[6a]O)	105.2100	0.001	2	105.2100	0.000	2	105.2100	0.000	2	107.0600	7.572	5	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:	3:	4:3:	C[6]-4:O-2:O-1:	S-3:	C[5]-4:S-3:	S(C[6]C[6]2H)(OC[5])(O)	O(SC[6]O)	O(C[5]C[5,5]C[5]H)(SC[6]O)	S(C[6]C[6]2H)(OC[5])(O)	O(SC[6]O)	O(C[5]C[5,5]C[5]H)(SC[6]O)	107.3280	0.000	1	107.3280	0.000	1	107.3280	0.000	1	109.4073	3.390	3	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:	3:	4:3:	P-4:O-2:O-1:	S-3:	B-4:S-3:	S(PC3)(OB)(O)	O(SOP)	O(BC[6a]3)(SOP)	S(PC3)(OB)(O)	O(SOP)	O(BC[6a]3)(SOP)	110.0630	0.000	1	110.0630	0.000	1	110.4470	0.295	2	109.4073	3.390	3	106.4433	17.081	18	106.4433	17.081	18
887	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:	3:	4:3:	P-4:O-2:O-1:	S-3:	B-4:S-3:	S(PC[6]3)(OB)(O)	O(SOP)	O(BC[6a]3)(SOP)	S(PC[6]3)(OB)(O)	O(SOP)	O(BC[6a]3)(SOP)	110.8310	0.000	1	110.8310	0.000	1	110.4470	0.295	2	109.4073	3.390	3	106.4433	17.081	18	106.4433	17.081	18
887	863	899	0:SP3_SP-NON_SP2	S	O	C	1:1:1:	3:	3:	C-1:C-1:O-1:	S-3:	S-3:	S(C)2(O)	O(SCC)	C(SCO)	S(C)2(O)	O(SCC)	C(SCO)	114.8508	12.167	4	114.8508	148.048	4	114.8508	148.048	4	114.8508	148.048	4	114.8508	148.048	4	114.8508	148.048	4
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-2:H-1:	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CC[5,6])(H)	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CC[5,6])(H)	105.3670	0.000	1	105.3670	0.000	1	105.3670	0.000	1	105.3670	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(CCH)2(O)	O(SCC)	C(CCH)(SCO)(H)	S(CCH)2(O)	O(SCC)	C(CCH)(SCO)(H)	105.0745	1.703	2	105.0745	2.902	2	105.7013	1.574	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(CCH)2(O)	O(SCC)	C(CHS)(SCO)(H)	S(CCH)2(O)	O(SCC)	C(CHS)(SCO)(H)	106.3280	0.498	2	106.3280	0.248	2	105.7013	1.574	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(CC[5,6]I)(SC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(CC[5,6]I)(SC[6a]O)(H)	102.5830	0.000	1	102.5830	0.000	1	104.5777	6.489	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(CC[6a]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(CC[6a]H)(SC[6a]O)(H)	105.2427	2.661	3	105.2427	7.081	3	104.5777	6.489	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CCH)(H)	105.1040	1.127	2	105.1040	1.270	2	104.0865	2.180	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CCI)(H)	S(C[6a]C[6a]2)(CCH)(O)	O(SC[6a]C)	C(SC[6a]O)(CCI)(H)	103.0690	1.062	2	103.0690	1.128	2	104.0865	2.180	4	104.7885	3.292	12	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CCC)(CN)	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CCC)(CN)	105.2700	0.000	1	105.2700	0.000	1	105.2700	0.000	1	105.2700	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CC3)(CHH)	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CC3)(CHH)	106.0810	0.546	5	106.0810	0.298	5	105.8593	0.533	6	105.8593	0.533	6	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	S-3:	S-3:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CCHH)(CSeC)	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(SC[6a]O)(CCHH)(CSeC)	104.7510	0.000	1	104.7510	0.000	1	105.8593	0.533	6	105.8593	0.533	6	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	S-3:	C-4:S-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(CC[6a]HO)(SC[6a]O)(CHO)	S(C[6a]C[6a]2)(CCC)(O)	O(SC[6a]C)	C(CC[6a]HO)(SC[6a]O)(CHO)	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	105.6400	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	S-3:	C[6a]-3:C-3:S-3:	S(CC[6a]C)(CH3)(O)	O(SCC)	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	S(CC[6a]C)(CH3)(O)	O(SCC)	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	107.1230	0.000	1	107.1230	0.000	1	107.1230	0.000	1	107.1230	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:1:1:	C-4:C-3:O-1:	S-3:	S-3:H-1:H-1:	S(CH3)(CHH)(O)	O(SCC)	C(SCO)(H)2	S(CH3)(CHH)(O)	O(SCC)	C(SCO)(H)2	105.7790	0.000	1	105.7790	0.000	1	105.7790	0.000	1	105.7790	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(CCHH)(CCH)(O)	O(SCC)	C(CCH)(SCO)(H)	S(CCHH)(CCH)(O)	O(SCC)	C(CCH)(SCO)(H)	106.9210	0.000	1	106.9210	0.000	1	106.6375	0.161	2	106.6375	0.161	2	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	S-3:	C-3:S-3:H-1:	S(CH3)(CCH)(O)	O(SCC)	C(CC[6a]C)(SCO)(H)	S(CH3)(CCH)(O)	O(SCC)	C(CC[6a]C)(SCO)(H)	106.3540	0.000	1	106.3540	0.000	1	106.6375	0.161	2	106.6375	0.161	2	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	S-3:	C-3:S-3:S-2:	S(CH3)(CCS)(O)	O(SCC)	C(CCC)(SCO)(SC)	S(CH3)(CCS)(O)	O(SCC)	C(CCC)(SCO)(SC)	104.1330	0.000	1	104.1330	0.000	1	104.1330	0.000	1	104.1330	0.000	1	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	S-3:	C[6a]-3:C-3:S-3:	S(CC[6]HH)(CC[6a]C)(O)	O(SCC)	C(C[6a]C[6a]2)(CHH)(SCO)	S(CC[6]HH)(CC[6a]C)(O)	O(SCC)	C(C[6a]C[6a]2)(CHH)(SCO)	107.1775	0.821	2	107.1775	0.674	2	107.2467	0.247	4	107.2467	0.247	4	105.6064	2.267	30	105.6064	2.267	30
887	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	S-3:	C[6a]-3:C-3:S-3:	S(CC[6a]HH)(CC[6a]C)(O)	O(SCC)	C(C[6a]C[6a]2)(CHH)(SCO)	S(CC[6a]HH)(CC[6a]C)(O)	O(SCC)	C(C[6a]C[6a]2)(CHH)(SCO)	107.3160	0.218	2	107.3160	0.047	2	107.2467	0.247	4	107.2467	0.247	4	105.6064	2.267	30	105.6064	2.267	30
887	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:	3:	4:3:	N-2:O-1:O-1:	S-3:	S-4:S-3:	S(NS)(O)2	O(SNO)	N(SCOO)(SOO)	S(NS)(O)2	O(SNO)	N(SCOO)(SOO)	111.3100	3.844	2	111.3100	14.775	2	111.3100	14.775	2	111.3100	14.775	2	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	3:3:	N-2:C-4:O-1:	S-3:	C[5]-3:S-3:	S(NC[5])(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5])(SCO)	S(NC[5])(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5])(SCO)	113.1780	0.000	1	113.1780	0.000	1	113.1780	0.000	1	111.4207	6.680	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	3:3:	N-2:C-4:O-1:	S-3:	C[6]-3:S-3:	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6])(SCO)	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6])(SCO)	108.9260	0.000	1	108.9260	0.000	1	110.8350	7.961	3	111.4207	6.680	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	3:3:	N-2:C-4:O-1:	S-3:	C[6]-3:S-3:	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6])(SCO)	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6])(SCO)	111.7895	3.234	2	111.7895	10.456	2	110.8350	7.961	3	111.4207	6.680	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	4:3:	N-2:C-4:O-1:	S-3:	C[5]-4:S-3:	S(NC[5])(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(SCO)	S(NC[5])(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(SCO)	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	111.2233	0.943	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	4:3:	N-2:C-4:O-1:	S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6,6]H)(SCO)	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6,6]H)(SCO)	111.4590	0.000	1	111.4590	0.000	1	111.6887	0.115	3	111.2233	0.943	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	4:3:	N-2:C-4:O-1:	S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6]2C)(SCO)	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6]2C)(SCO)	112.0790	0.000	1	112.0790	0.000	1	111.6887	0.115	3	111.2233	0.943	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:	3:	4:3:	N-2:C-4:O-1:	S-3:	C[6]-4:S-3:	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6]2H)(SCO)	S(NC[6])(CC3)(O)	O(SCN)	N(C[6]C[6]2H)(SCO)	111.5280	0.000	1	111.5280	0.000	1	111.6887	0.115	3	111.2233	0.943	4	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:O-1:	S-3:	C-3:S-3:	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(CC[6a]C)(SC[6a]O)	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(CC[6a]C)(SC[6a]O)	112.5047	7.358	3	112.5047	54.141	3	112.5047	54.141	3	110.4407	29.845	6	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:O-1:	S-3:	S-3:C-3:	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCH)	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCH)	111.5640	0.000	1	111.5640	0.000	1	108.3767	7.692	3	110.4407	29.845	6	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:O-1:	S-3:	S-3:C-3:	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCN)	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCN)	106.7830	0.380	2	106.7830	0.145	2	108.3767	7.692	3	110.4407	29.845	6	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:	3:	3:4:	C[6a]-3:N-2:O-1:	S-3:	S-3:C-4:	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCCH)	S(C[6a]C[6a]2)(NC)(O)	O(SC[6a]N)	N(SC[6a]O)(CCCH)	111.9560	2.160	2	111.9560	4.663	2	111.9560	4.663	2	111.9560	4.663	2	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:	3:	4:3:	C[6a]-3:N-2:O-1:	S-3:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)	O(SC[6a]N)	N(SC[6a]CO)(SC[6a]O)	S(C[6a]C[6a]2)(NS)(O)	O(SC[6a]N)	N(SC[6a]CO)(SC[6a]O)	106.5350	0.000	1	106.5350	0.000	1	106.5350	0.000	1	106.5350	0.000	1	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CCC)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CCC)(SCO)	113.3580	0.000	1	113.3580	0.000	1	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CCH)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CCH)(SCO)	108.8623	2.880	3	108.8623	8.292	3	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CCO)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CCO)(SCO)	111.3821	2.711	15	111.3821	7.351	15	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[3]O)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[3]O)(SCO)	104.9420	0.000	1	104.9420	0.000	1	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[5]H)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[5]H)(SCO)	112.5760	0.000	1	112.5760	0.000	1	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[5a]C)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[5a]C)(SCO)	112.5235	0.257	2	112.5235	0.066	2	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6]H)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6]H)(SCO)	111.4810	0.000	1	111.4810	0.000	1	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]2)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]2)(SCO)	108.6932	5.050	5	108.6932	25.502	5	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C)(SCO)	107.4363	4.382	12	107.4363	19.198	12	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]H)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]H)(SCO)	110.9610	0.708	4	110.9610	0.501	4	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C-4:N-2:O-1:	S-3:	C-3:S-3:	S(CCCH)(NC)(O)	O(SCN)	N(CC[6a]H)(SCO)	S(CCCH)(NC)(O)	O(SCN)	N(CC[6a]H)(SCO)	110.7360	0.000	1	110.7360	0.000	1	109.8262	13.677	46	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	3:3:	C[5,6]-4:N-2:O-1:	S-3:	S-3:C-3:	S(C[5,6]C[5,5,6]C[5,6]H)(NC)(O)	O(SC[5,6]N)	N(SC[5,6]O)(CC[6a]H)	S(C[5,6]C[5,5,6]C[5,6]H)(NC)(O)	O(SC[5,6]N)	N(SC[5,6]O)(CC[6a]H)	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	109.8473	13.401	47	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC3)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC3)(SCO)	110.1700	0.000	1	110.1700	0.000	1	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CCCH)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CCCH)(SCO)	110.8583	1.422	3	110.8583	2.023	3	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[5]CH)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[5]CH)(SCO)	111.6115	0.469	2	111.6115	0.220	2	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[5a]CH)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[5a]CH)(SCO)	107.4740	0.000	1	107.4740	0.000	1	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]CH)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]CH)(SCO)	112.2055	0.429	2	112.2055	0.184	2	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)	110.8320	1.717	3	110.8320	2.948	3	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:	3:	4:3:	C-4:N-2:O-1:	S-3:	C-4:S-3:	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)	S(CC3)(NC)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)	110.0060	0.000	1	110.0060	0.000	1	110.7965	2.310	13	110.7965	2.310	13	110.2464	11.263	79	110.2464	11.263	79
887	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]CH)(SC[6a]O)(H)	112.0300	0.000	1	112.0300	0.000	1	112.0300	0.000	1	112.0300	0.000	1	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:	3:	3:3:1:	N-3:C-4:O-1:	S-3:	C[4a]-3:S-3:H-1:	S(NC[4a]H)(CC3)(O)	O(SCN)	N(C[4a]C[4a]2)(SCO)(H)	S(NC[4a]H)(CC3)(O)	O(SCN)	N(C[4a]C[4a]2)(SCO)(H)	108.1405	0.451	4	108.1405	0.204	4	108.1405	0.204	4	108.8063	0.923	7	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:	3:	3:3:1:	N-3:C-4:O-1:	S-3:	C[6a]-3:S-3:H-1:	S(NC[6a]H)(CC3)(O)	O(SCN)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	O(SCN)	N(C[6a]C[6a]2)(SCO)(H)	109.6940	0.628	3	109.6940	0.395	3	109.6940	0.395	3	108.8063	0.923	7	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	110.6610	0.000	1	110.6610	0.000	1	109.9622	0.275	6	110.6246	1.239	9	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	109.8224	0.445	5	109.8224	0.198	5	109.9622	0.275	6	110.6246	1.239	9	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	111.9493	0.564	3	111.9493	0.318	3	111.9493	0.318	3	110.6246	1.239	9	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	3:3:1:	C-4:N-3:O-1:	S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CCO)(SCO)(H)	104.3900	0.000	1	104.3900	0.000	1	105.0480	0.692	4	105.9956	5.009	5	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	3:3:1:	C-4:N-3:O-1:	S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]O)(SCO)(H)	104.7620	0.000	1	104.7620	0.000	1	105.0480	0.692	4	105.9956	5.009	5	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	3:3:1:	C-4:N-3:O-1:	S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6]H)(SCO)(H)	106.2670	0.000	1	106.2670	0.000	1	105.0480	0.692	4	105.9956	5.009	5	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	3:3:1:	C-4:N-3:O-1:	S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]O)(SCO)(H)	104.7730	0.000	1	104.7730	0.000	1	105.0480	0.692	4	105.9956	5.009	5	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	3:3:1:	C[3x6]-4:N-3:O-1:	S-3:	C[6a]-3:S-3:H-1:	S(C[3x6]C[6,6]3)(NC[6a]H)(O)	O(SC[3x6]N)	N(C[6a]C[6a]2)(SC[3x6]O)(H)	S(C[3x6]C[6,6]3)(NC[6a]H)(O)	O(SC[3x6]N)	N(C[6a]C[6a]2)(SC[3x6]O)(H)	109.7860	0.000	1	109.7860	0.000	1	109.7860	0.000	1	105.9956	5.009	5	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC3)(SCO)(H)	110.0594	0.826	5	110.0594	0.683	5	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	111.3571	0.871	7	111.3571	0.758	7	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)	109.8065	0.187	2	109.8065	0.035	2	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]CH)(SCO)(H)	109.9160	0.092	2	109.9160	0.008	2	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	110.2140	1.687	2	110.2140	2.846	2	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CC)(SCO)(H)	110.0165	1.194	2	110.0165	1.426	2	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CH)(SCO)(H)	111.1406	0.928	11	111.1406	0.861	11	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)(H)	110.7260	1.245	2	110.7260	1.549	2	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)(H)	109.5670	0.000	1	109.5670	0.000	1	110.6844	1.045	34	110.6844	1.045	34	110.0454	3.337	56	110.0454	3.337	56
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	3:1:1:	C[6a]-3:N-3:O-1:	S-3:	S-3:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)	O(SC[6a]N)	N(SC[6a]O)(H)2	S(C[6a]C[6a]2)(NHH)(O)	O(SC[6a]N)	N(SC[6a]O)(H)2	112.5354	0.394	5	112.5354	0.155	5	112.5354	0.155	5	112.5354	0.155	5	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	3:4:1:	C[6a]-3:N-3:O-1:	S-3:	S-3:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(SC[6a]O)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(SC[6a]O)(CCCH)(H)	112.2913	0.835	6	112.2913	0.697	6	112.2913	0.697	6	112.2913	0.697	6	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6]-3:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(C[6]C[6]2)(NCH)(O)	O(SC[6]N)	N(CC[6a]CC)(SC[6]O)(H)	S(C[6]C[6]2)(NCH)(O)	O(SC[6]N)	N(CC[6a]CC)(SC[6]O)(H)	114.2550	0.000	1	114.2550	0.000	1	114.2550	0.000	1	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]CH)(SC[6a]O)(H)	110.9310	3.819	3	110.9310	14.585	3	110.9715	9.730	4	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]SiH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	O(SC[6a]N)	N(CC[6a]SiH)(SC[6a]O)(H)	111.0930	0.000	1	111.0930	0.000	1	110.9715	9.730	4	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C[5]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)	O(SC[6a]N)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	O(SC[6a]N)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	112.1450	0.000	1	112.1450	0.000	1	112.7115	0.642	2	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C[5]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)	O(SC[6a]N)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	O(SC[6a]N)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	113.2780	0.000	1	113.2780	0.000	1	112.7115	0.642	2	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:O-1:	S-3:	C[6]-4:S-3:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)	O(SC[6a]N)	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)	O(SC[6a]N)	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	112.8760	0.000	1	112.8760	0.000	1	112.8760	0.000	1	112.0550	5.843	8	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	3:3:1:	N-3:C-4:O-1:	S-3:	C[6a]-3:S-3:H-1:	S(NC[6a]H)(CC3)(O)	O(SCN)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	O(SCN)	N(C[6a]C[6a]2)(SCO)(H)	109.9080	1.717	4	109.9080	2.948	4	109.9080	2.948	4	109.9080	2.948	4	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[3]-4:S-3:H-1:	S(NC[3]H)(CC3)(O)	O(SCN)	N(C[3]C[3]2O)(SCO)(H)	S(NC[3]H)(CC3)(O)	O(SCN)	N(C[3]C[3]2O)(SCO)(H)	110.4700	0.000	1	110.4700	0.000	1	110.4700	0.000	1	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[4]-4:S-3:H-1:	S(NC[4]H)(CC3)(O)	O(SCN)	N(C[4]C[4,4]C[4]H)(SCO)(H)	S(NC[4]H)(CC3)(O)	O(SCN)	N(C[4]C[4,4]C[4]H)(SCO)(H)	111.7223	1.120	4	111.7223	1.254	4	111.7223	1.254	4	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6]C[5]H)(SCO)(H)	111.7220	0.000	2	111.7220	0.000	2	110.7806	3.803	10	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	111.3168	0.860	5	111.3168	0.740	5	110.7806	3.803	10	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	110.7320	0.000	1	110.7320	0.000	1	110.7806	3.803	10	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[5]-4:S-3:H-1:	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(SCO)(H)	S(NC[5]H)(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(SCO)(H)	108.5230	4.226	2	108.5230	17.856	2	110.7806	3.803	10	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	112.3030	0.000	1	112.3030	0.000	1	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	111.2615	0.315	2	111.2615	0.099	2	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	111.5320	0.000	1	111.5320	0.000	1	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	111.6222	0.712	8	111.6222	0.507	8	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6]2C)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6]2C)(SCO)(H)	110.1637	0.654	3	110.1637	0.428	3	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:3:1:	N-3:C-4:O-1:	S-3:	C[6]-4:S-3:H-1:	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6]2H)(SCO)(H)	S(NC[6]H)(CC3)(O)	O(SCN)	N(C[6]C[6]2H)(SCO)(H)	112.0583	0.395	3	112.0583	0.156	3	111.4446	0.702	18	111.2475	1.697	33	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:4:3:	N-3:C-4:O-1:	S-3:	C[5]-4:C-4:S-3:	S(NC[5]C)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	S(NC[5]C)(CC3)(O)	O(SCN)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	108.1820	0.000	1	108.1820	0.000	1	109.2385	2.232	2	109.4450	1.244	3	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:4:3:	N-3:C-4:O-1:	S-3:	C[5]-4:C-4:S-3:	S(NC[5]C)(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(CCHH)(SCO)	S(NC[5]C)(CC3)(O)	O(SCN)	N(C[5]C[5]2H)(CCHH)(SCO)	110.2950	0.000	1	110.2950	0.000	1	109.2385	2.232	2	109.4450	1.244	3	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:	3:	4:4:3:	N-3:C-4:O-1:	S-3:	C[6]-4:C-4:S-3:	S(NC[6]C)(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	S(NC[6]C)(CC3)(O)	O(SCN)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	109.8580	0.000	1	109.8580	0.000	1	109.8580	0.000	1	109.4450	1.244	3	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	3:1:1:	C-4:N-3:O-1:	S-3:	S-3:H-1:H-1:	S(CCHH)(NHH)(O)	O(SCN)	N(SCO)(H)2	S(CCHH)(NHH)(O)	O(SCN)	N(SCO)(H)2	111.9000	0.000	1	111.9000	0.000	1	111.9000	0.000	1	111.9000	0.000	1	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	3:3:1:	C-4:N-3:O-1:	S-3:	C-3:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]O)(SCO)(H)	107.9090	0.000	1	107.9090	0.000	1	107.9090	0.000	1	107.9090	0.000	1	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CB[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CB[5]CH)(SCO)(H)	111.5740	0.000	1	111.5740	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC3)(SCO)(H)	110.3783	1.092	9	110.3783	1.192	9	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	111.2817	1.095	30	111.2817	1.200	30	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CCHH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CCHH)(SCO)(H)	110.5530	0.000	1	110.5530	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5]CH)(SCO)(H)	110.9595	1.095	8	110.9595	1.200	8	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]2C)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]2C)(SCO)(H)	110.8540	0.000	1	110.8540	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]CH)(SCO)(H)	110.4710	0.669	3	110.4710	0.448	3	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[5a]C[5]H)(SCO)(H)	110.0940	0.000	1	110.0940	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6]CH)(SCO)(H)	111.6824	1.367	5	111.6824	1.868	5	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	110.5930	1.691	6	110.5930	2.861	6	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CC)(SCO)(H)	109.4697	0.557	3	109.4697	0.310	3	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]CH)(SCO)(H)	110.6919	1.351	44	110.6919	1.825	44	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]C)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]C)(SCO)(H)	111.7760	0.000	1	111.7760	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[5]H)(SCO)(H)	110.3349	0.771	7	110.3349	0.595	7	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]C[6]H)(SCO)(H)	112.1543	1.168	7	112.1543	1.364	7	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]HH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]HH)(SCO)(H)	111.4410	0.000	1	111.4410	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]SiH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CC[6a]SiH)(SCO)(H)	106.1300	0.000	1	106.1300	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC3)(NCH)(O)	O(SCN)	N(CSiCH)(SCO)(H)	S(CC3)(NCH)(O)	O(SCN)	N(CSiCH)(SCO)(H)	112.7260	0.000	1	112.7260	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CCFF)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	S(CCFF)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	110.4740	0.000	1	110.4740	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CCFF)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	S(CCFF)(NCH)(O)	O(SCN)	N(CC[6a]2H)(SCO)(H)	112.8200	0.000	1	112.8200	0.000	1	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(CC[6a]HH)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	S(CC[6a]HH)(NCH)(O)	O(SCN)	N(CCCH)(SCO)(H)	111.8050	0.519	3	111.8050	0.269	3	110.9115	1.745	135	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:3:1:	C[4]-4:N-3:O-1:	S-3:	C-4:S-3:H-1:	S(C[4]C[4]N[4]H)(NCH)(O)	O(SC[4]N)	N(CC[6a]HH)(SC[4]O)(H)	S(C[4]C[4]N[4]H)(NCH)(O)	O(SC[4]N)	N(CC[6a]HH)(SC[4]O)(H)	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	110.9240	1.753	136	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CCCH)(CH3)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CCCH)(CH3)(SCO)	110.0077	1.620	3	110.0077	2.624	3	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]2H)(CC[6a]HH)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]2H)(CC[6a]HH)(SCO)	108.4090	0.000	1	108.4090	0.000	1	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]2H)(CH3)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]2H)(CH3)(SCO)	110.3930	0.000	1	110.3930	0.000	1	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]CH)(CCHH)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]CH)(CCHH)(SCO)	109.3950	0.000	1	109.3950	0.000	1	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]CH)(CH3)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]CH)(CH3)(SCO)	108.9230	0.000	1	108.9230	0.000	1	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	C-4:C-4:S-3:	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]HH)(CCCH)(SCO)	S(CC3)(NCC)(O)	O(SCN)	N(CC[6a]HH)(CCCH)(SCO)	109.5677	0.274	3	109.5677	0.075	3	109.5846	0.938	10	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:	3:	4:4:3:	C-4:N-3:O-1:	S-3:	P-4:C-4:S-3:	S(CC3)(NCP)(O)	O(SCN)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	S(CC3)(NCP)(O)	O(SCN)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	109.4348	1.091	11	110.9676	2.130	208	110.9676	2.130	208
887	863	992	0:SP3_SP2_SP3	S	O	P	4:2:1:	3:	4:4:4:3:	P-4:O-2:O-1:	S-3:	C-4:C-4:C-4:S-3:	S(PC3)(OB)(O)	O(SOP)	P(CC3)3(SOO)	S(PC3)(OB)(O)	O(SOP)	P(CC3)3(SOO)	105.8900	0.000	1	105.8900	0.000	1	105.8900	0.000	1	106.0835	0.075	2	106.0835	0.075	2	106.0835	0.075	2
887	863	992	0:SP3_SP2_SP3	S	O	P	4:2:1:	3:	4:4:4:3:	P-4:O-2:O-1:	S-3:	C[6]-4:C[6]-4:C[6]-4:S-3:	S(PC[6]3)(OB)(O)	O(SOP)	P(C[6]C[6]2H)3(SOO)	S(PC[6]3)(OB)(O)	O(SOP)	P(C[6]C[6]2H)3(SOO)	106.2770	0.000	1	106.2770	0.000	1	106.2770	0.000	1	106.0835	0.075	2	106.0835	0.075	2	106.0835	0.075	2
887	893	893	0:SP3_SP2_SP2	S	O	O	2:2:1:	3:3:	3:3:	O-2:O-2:O-1:	C[6a]-3:S-3:	C[6a]-3:S-3:	S(OC[6a])2(O)	O(C[6a]C[6a]2)(SOO)	O(C[6a]C[6a]2)(SOO)	S(OC[6a])2(O)	O(C[6a]C[6a]2)(SOO)	O(C[6a]C[6a]2)(SOO)	101.3860	0.501	2	101.3860	0.251	2	101.3860	0.251	2	101.3860	0.251	2	101.3860	0.251	2	101.3860	0.251	2
887	893	893	0:SP3_SP2_SP3	S	O	O	2:2:1:	3:3:	4:3:	O-2:O-2:O-1:	C[6a]-3:S-3:	P-4:S-3:	S(OC[6a])(OP)(O)	O(C[6a]C[6a]2)(SOO)	O(PC[6a]C[6]B)(SOO)	S(OC[6a])(OP)(O)	O(C[6a]C[6a]2)(SOO)	O(PC[6a]C[6]B)(SOO)	96.9548	0.021	2	96.9548	0.000	2	96.9548	0.000	2	96.9548	0.000	2	96.9548	0.000	2	96.9548	0.000	2
887	893	893	0:SP3_SP3_SP3	S	O	O	2:2:1:	4:3:	4:3:	O-2:O-2:O-1:	C-4:S-3:	C-4:S-3:	S(OC)2(O)	O(CCCH)(SOO)	O(CH3)(SOO)	S(OC)2(O)	O(CCCH)(SOO)	O(CH3)(SOO)	105.5885	0.272	2	105.5885	0.074	2	105.5885	0.074	2	102.2667	9.752	5	102.2667	9.752	5	102.2667	9.752	5
887	893	893	0:SP3_SP3_SP3	S	O	O	2:2:1:	4:3:	4:3:	O-2:O-2:O-1:	C[6]-4:S-3:	C-4:S-3:	S(OC[6])(OC)(O)	O(C[6]C[6,6]C[6]H)(SOO)	O(CCHH)(SOO)	S(OC[6])(OC)(O)	O(C[6]C[6,6]C[6]H)(SOO)	O(CCHH)(SOO)	99.4556	0.135	2	99.4556	0.018	2	99.4556	0.018	2	102.2667	9.752	5	102.2667	9.752	5	102.2667	9.752	5
887	893	893	0:SP3_SP3_SP3	S	O	O	2:2:1:	4:3:	4:3:	O-2:O-2:S-1:	C-4:S-3:	C-4:S-3:	S(OC)2(S)	O(CC[6a]HH)(SOS)	O(CC[6a]HH)(SOS)	S(OC)2(S)	O(CC[6a]HH)(SOS)	O(CC[6a]HH)(SOS)	101.2450	0.000	1	101.2450	0.000	1	101.2450	0.000	1	102.2667	9.752	5	102.2667	9.752	5	102.2667	9.752	5
887	893	956	0:SP3_SP3_SP3	S	O	N	3:3:2:	3:1:	4:3:1:	C[6a]-3:N-3:O-2:	S-3:H-1:	C-4:S-3:H-1:	S(C[6a]C[6a]2)(NCH)(OH)	O(SC[6a]N)(H)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(OH)	O(SC[6a]N)(H)	N(CC[6a]CH)(SC[6a]O)(H)	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1
887	893	977	0:SP3_SP-NON_SP3	S	O	S	2:2:1:	4:3:	3:	O-2:O-2:S-1:	C-4:S-3:	S-3:	S(OC)2(S)	O(CC[6a]HH)(SOS)	S(SOO)	S(OC)2(S)	O(CC[6a]HH)(SOS)	S(SOO)	108.9825	0.272	2	108.9825	0.074	2	108.9825	0.074	2	108.9825	0.074	2	108.9825	0.074	2	108.9825	0.074	2
887	893	992	0:SP3_SP3_SP3	S	O	P	4:2:1:	4:3:	4:4:4:3:	P-4:O-2:O-1:	B-4:S-3:	C-4:C-4:C-4:S-3:	S(PC3)(OB)(O)	O(BC[6a]3)(SOP)	P(CC3)3(SOO)	S(PC3)(OB)(O)	O(BC[6a]3)(SOP)	P(CC3)3(SOO)	98.5453	0.000	1	98.5453	0.000	1	98.5453	0.000	1	95.9849	13.111	2	95.9849	13.111	2	95.9849	13.111	2
887	893	992	0:SP3_SP3_SP3	S	O	P	4:2:1:	4:3:	4:4:4:3:	P-4:O-2:O-1:	B-4:S-3:	C[6]-4:C[6]-4:C[6]-4:S-3:	S(PC[6]3)(OB)(O)	O(BC[6a]3)(SOP)	P(C[6]C[6]2H)3(SOO)	S(PC[6]3)(OB)(O)	O(BC[6a]3)(SOP)	P(C[6]C[6]2H)3(SOO)	93.4246	0.000	1	93.4246	0.000	1	93.4246	0.000	1	95.9849	13.111	2	95.9849	13.111	2	95.9849	13.111	2
887	899	899	0:SP3_SP-NON_SP-NON	S	C	C	1:1:1:	3:	3:	C-1:C-1:O-1:	S-3:	S-3:	S(C)2(O)	C(SCO)	C(SCO)	S(C)2(O)	C(SCO)	C(SCO)	105.0199	6.114	3	105.0199	37.386	3	105.0199	37.386	3	105.0199	37.386	3	103.6529	22.200	5	103.6529	22.200	5
887	899	899	0:SP3_SP-NON_SP-NON	S	C	C	4:1:1:	3:	3:	C-4:C-1:C-1:	S-3:	S-3:	S(CCHH)(C)2	C(SCC)	C(SCC)	S(CCHH)(C)2	C(SCC)	C(SCC)	101.6025	0.129	2	101.6025	0.017	2	101.6025	0.017	2	101.6025	0.017	2	103.6529	22.200	5	103.6529	22.200	5
887	930	930	0:SP3_SP2_SP2	S	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:O-1:	C-3:S-3:H-1:	C-3:S-3:H-1:	S(CCH)2(O)	C(CCH)(SCO)(H)	C(CCH)(SCO)(H)	S(CCH)2(O)	C(CCH)(SCO)(H)	C(CCH)(SCO)(H)	94.9203	0.000	1	94.9203	0.000	1	97.1351	9.811	2	97.1351	9.811	2	97.1351	9.811	2	97.1351	9.811	2
887	930	930	0:SP3_SP2_SP2	S	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:O-1:	C-3:S-3:H-1:	C-3:S-3:H-1:	S(CCH)2(O)	C(CHS)(SCO)(H)	C(CHS)(SCO)(H)	S(CCH)2(O)	C(CHS)(SCO)(H)	C(CHS)(SCO)(H)	99.3499	0.000	1	99.3499	0.000	1	97.1351	9.811	2	97.1351	9.811	2	97.1351	9.811	2	97.1351	9.811	2
887	941	941	0:SP3_SP2_SP2	S	N	N	2:2:1:	3:2:	3:2:	N-2:N-2:Cl-1:	S-3:S-2:	S-3:S-2:	S(NS)2(Cl)	N(SClN)(SN)	N(SClN)(SN)	S(NS)2(Cl)	N(SClN)(SN)	N(SClN)(SN)	106.4150	0.000	1	106.4150	0.000	1	106.4150	0.000	1	106.4150	0.000	1	114.2203	44.530	11	114.2203	44.530	11
887	941	941	0:SP3_SP2_SP2	S	N	N	2:2:2:	4:3:	4:3:	N-2:N-2:N-2:	C-4:S-3:	C-4:S-3:	S(NC)3	N(CC3)(SNN)	N(CC3)(SNN)	S(NC)3	N(CC3)(SNN)	N(CC3)(SNN)	119.9993	0.157	6	119.9993	0.025	6	119.9993	0.025	6	119.9993	0.025	6	114.2203	44.530	11	114.2203	44.530	11
887	941	941	0:SP3_SP2_SP2	S	N	N	3:2:2:	3:3:	3:3:	C[6a]-3:N-2:N-2:	C-3:S-3:	C-3:S-3:	S(C[6a]C[6a]2)(NC)2	N(CC[6a]N)(SC[6a]N)	N(CC[6a]N)(SC[6a]N)	S(C[6a]C[6a]2)(NC)2	N(CC[6a]N)(SC[6a]N)	N(CC[6a]N)(SC[6a]N)	107.5030	1.062	4	107.5030	1.129	4	107.5030	1.129	4	107.5030	1.129	4	114.2203	44.530	11	114.2203	44.530	11
887	941	956	0:SP3_SP2_SP3	S	N	N	4:3:2:	4:3:	4:3:1:	C-4:N-3:N-2:	C-4:S-3:	C-4:S-3:H-1:	S(CH3)(NCH)(NC)	N(CC3)(SCN)	N(CC3)(SCN)(H)	S(CH3)(NCH)(NC)	N(CC3)(SCN)	N(CC3)(SCN)(H)	110.0770	0.000	1	110.0770	0.000	1	110.0770	0.000	1	109.6690	0.333	2	109.6690	0.333	2	109.6690	0.333	2
887	941	956	0:SP3_SP2_SP3	S	N	N	4:3:2:	4:3:	4:3:1:	C-4:N-3:N-2:	Si-4:S-3:	Si-4:S-3:H-1:	S(CHHP)(NSiH)(NSi)	N(SiC3)(SCN)	N(SiC3)(SCN)(H)	S(CHHP)(NSiH)(NSi)	N(SiC3)(SCN)	N(SiC3)(SCN)(H)	109.2610	0.000	1	109.2610	0.000	1	109.2610	0.000	1	109.6690	0.333	2	109.6690	0.333	2	109.6690	0.333	2
887	956	956	0:SP3_SP2_SP2	S	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:S-3:	C-4:C-4:S-3:	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	114.4070	0.000	1	114.4070	0.000	1	114.4070	0.000	1	114.4070	0.000	1	114.4070	0.000	1	114.4070	0.000	1
887	956	956	0:SP3_SP2_SP3	S	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:S-3:	C-4:C-4:S-3:	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	99.7109	0.133	2	99.7109	0.018	2	99.7109	0.018	2	99.7109	0.018	2	99.7109	0.018	2	99.7109	0.018	2
887	956	956	0:SP3_SP3_SP3	S	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:S-3:	C-4:C-4:S-3:	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	S(NCC)3	N(CH3)2(SNN)	N(CH3)2(SNN)	105.3205	8.323	28	105.3205	69.272	28	105.3205	69.272	28	105.3205	69.272	28	105.3205	69.272	28	105.3205	69.272	28
888	474	474	0:SP2_SP3_SP3	Se[5,5]	C[5]	C[5]	3:4:4:	3:4:1:1:	3:4:1:1:	Se[5,5]-3:C[5]-4:C[5]-4:	Se[5,5]-3:C[5]-4:H-1:H-1:	Se[5,5]-3:C[5]-4:H-1:H-1:	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2{8|H<1>}	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>}	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>}	100.7912	1.596	2	100.7912	2.548	2	100.7912	2.548	2	100.7912	2.548	2	100.7912	2.548	2	100.7912	2.548	2
888	474	474	5:SP2_SP3_SP3	Se[5]	C[5]	C[5]	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:C-4:	C[5,6a]-3:Se[5]-3:H-1:H-1:	C[5,6a]-3:Se[5]-3:H-1:H-1:	Se[5](C[5]C[5,6a]HH)2(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2	Se[5](C[5]C[5,6a]HH)2(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2{2|C<3>,3|H<1>}	90.4518	0.092	2	90.4518	0.009	2	90.4518	0.009	2	90.4518	0.009	2	90.4518	0.009	2	90.4518	0.009	2
888	474	490	0:SP2_SP3_SP3	Se[5]	C[5]	C	4:4:4:	3:3:1:1:	3:1:1:1:	C[5]-4:C[5]-4:C-4:	C[5,6a]-3:Se[5]-3:H-1:H-1:	Se[5]-3:H-1:H-1:H-1:	Se[5](C[5]C[5,6a]HH)2(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2	C(Se[5]C[5]2)(H)3	Se[5](C[5]C[5,6a]HH)2(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(Se[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C(Se[5]C[5]2)(H)3	96.9380	0.186	4	96.9380	0.035	4	96.9380	0.035	4	96.9380	0.035	4	96.9380	0.035	4	96.9380	0.035	4
888	474	818	5:SP2_SP2_SP3	Se[5]	C[5,3x6]	C[5]	4:3:1:	3:3:3:3:	3:3:3:	C[5,3x6]-4:C[5]-3:O-1:	C[6,6,6a]-3:C[5,6,6]-3:C[6,6]-3:Se[5]-3:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(Se[5]C[5]O)	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2)	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(Se[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	87.7104	0.000	1	87.7104	0.000	1	87.7104	0.000	1	87.6923	0.001	2	87.6923	0.001	2	87.6923	0.001	2
888	474	818	5:SP2_SP2_SP3	Se[5]	C[5,3x6]	C[5]	4:3:1:	3:3:3:3:	3:3:3:	C[5,3x6]-4:C[5]-3:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:Se[5]-3:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(Se[5]C[5]O)	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2)	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O){1|H<1>,7|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(Se[5]C[5]O){1|C<4>,3|H<1>,6|C<3>}	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	87.6742	0.000	1	87.6742	0.000	1	87.6742	0.000	1	87.6923	0.001	2	87.6923	0.001	2	87.6923	0.001	2
888	474	863	0:SP2_SP2_SP3	Se[5]	C[5,3x6]	O	4:3:1:	3:3:3:3:	3:	C[5,3x6]-4:C[5]-3:O-1:	C[6,6,6a]-3:C[5,6,6]-3:C[6,6]-3:Se[5]-3:	Se[5]-3:	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(Se[5]C[5]O)	O(Se[5]C[5,3x6]C[5])	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(Se[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	O(Se[5]C[5,3x6]C[5])	102.5050	0.000	1	102.5050	0.000	1	102.5050	0.000	1	105.8715	22.667	2	105.8715	22.667	2	105.8715	22.667	2
888	474	863	0:SP2_SP2_SP3	Se[5]	C[5,3x6]	O	4:3:1:	3:3:3:3:	3:	C[5,3x6]-4:C[5]-3:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:Se[5]-3:	Se[5]-3:	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(Se[5]C[5]O)	O(Se[5]C[5,3x6]C[5])	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O){1|H<1>,7|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(Se[5]C[5]O){1|C<4>,3|H<1>,6|C<3>}	O(Se[5]C[5,3x6]C[5])	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	105.8715	22.667	2	105.8715	22.667	2	105.8715	22.667	2
888	474	888	5:SP2_SP2_SP3	Se[5,5]	C[5]	Se[5,5]	3:4:4:	3:4:1:1:	3:4:4:	Se[5,5]-3:C[5]-4:C[5]-4:	Se[5,5]-3:C[5]-4:H-1:H-1:	Se[5,5]-3:C[5]-4:C[5]-4:	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2{8|H<1>}	C[5](Se[5,5]Se[5,5]C[5])(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>}	Se[5,5](Se[5,5]C[5]2)(C[5]C[5]HH)2{8|H<1>}	90.0427	1.990	4	90.0427	3.959	4	90.0427	3.959	4	90.0427	3.959	4	90.0427	3.959	4	90.0427	3.959	4
888	542	643	0:SP2_SP2_SP2	Se[5]	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5]-3:C[6a]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]C)(C[6a]C[6a]H)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	93.0881	0.000	1	93.0881	0.000	1	92.1317	1.829	2	92.1317	1.829	2	92.1317	1.829	2	92.1317	1.829	2
888	542	643	0:SP2_SP2_SP2	Se[5]	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5]-3:C[6a]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]H)2	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	91.1753	0.000	1	91.1753	0.000	1	92.1317	1.829	2	92.1317	1.829	2	92.1317	1.829	2	92.1317	1.829	2
888	542	727	5:SP2_SP2_SP2	Se[5]	N[5]	C[5,6a]	3:3:1:	3:3:4:	3:3:3:	C[5,6a]-3:N[5]-3:O-1:	Se[5]-3:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:Se[5]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	84.6776	0.000	1	84.6776	0.000	1	84.6776	0.000	1	84.6776	0.000	1	83.1968	2.553	3	83.1968	2.553	3
888	542	727	5:SP2_SP2_SP2	Se[5]	N[5]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C){1|O<1>,2|H<1>,4|C<3>}	81.5032	0.000	1	81.5032	0.000	1	82.4564	1.817	2	82.4564	1.817	2	83.1968	2.553	3	83.1968	2.553	3
888	542	727	5:SP2_SP2_SP2	Se[5]	N[5]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	83.4096	0.000	1	83.4096	0.000	1	82.4564	1.817	2	82.4564	1.817	2	83.1968	2.553	3	83.1968	2.553	3
888	542	863	0:SP2_SP2_SP2	Se[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	Se[5]-3:C[5]-3:C-4:	Se[5]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3)	O(Se[5]C[5,6a]N[5])	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3){2|C<3>}	O(Se[5]C[5,6a]N[5])	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1
888	643	727	0:SP2_SP2_SP2	Se[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	97.5204	0.000	1	97.5204	0.000	1	100.3732	16.277	2	100.3732	16.277	2	100.3732	16.277	2	100.3732	16.277	2
888	643	727	0:SP2_SP2_SP2	Se[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:	Se[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:Se[5]-3:C[6a]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]H)2	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	C[6a](Se[5]C[5,6a]N[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(Se[5]C[6a]N[5])(C[6a]C[6a]C){1|O<1>,2|H<1>,4|C<3>}	103.2260	0.000	1	103.2260	0.000	1	100.3732	16.277	2	100.3732	16.277	2	100.3732	16.277	2	100.3732	16.277	2
888	727	863	0:SP2_SP2_SP2	Se[5]	C[5,6a]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:Se[5]-3:	Se[5]-3:	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O)	O(Se[5]C[5,6a]N[5])	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C[5])(Se[5]N[5]O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	O(Se[5]C[5,6a]N[5])	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1
888	727	976	5:SP2_SP2_SP2	Se[5,5]	C[5,5,6a]	O[5]	3:2:2:	3:3:3:	3:4:	C[5,5,6a]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5,6a]-3:Se[5,5]-3:	Se[5,5]-3:C[5]-4:	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2	C[5,5,6a](C[5,6a]C[6a]C[5])2(Se[5,5]O[5]2)	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2{2|C<3>,4|C<4>}	C[5,5,6a](C[5,6a]C[6a]C[5])2(Se[5,5]O[5]2){1|C<3>,2|H<1>,4|C<4>}	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	82.3961	0.048	2	82.3961	0.002	2	82.3961	0.002	2	82.3961	0.002	2	82.3961	0.002	2	82.3961	0.002	2
888	818	863	0:SP2_SP2_SP2	Se[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5,3x6]-4:C[5]-3:O-1:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5]-3:	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O)	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2)	O(Se[5]C[5,3x6]C[5])	Se[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])(O){1|H<1>,7|C<3>}	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	O(Se[5]C[5,3x6]C[5])	103.2480	0.000	1	103.2480	0.000	1	103.7510	0.506	2	103.7510	0.506	2	103.7510	0.506	2	103.7510	0.506	2
888	818	863	0:SP2_SP2_SP2	Se[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5,3x6]-4:C[5]-3:O-1:	Se[5]-3:C[5]-3:C[6a]-3:	Se[5]-3:	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O)	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2)	O(Se[5]C[5,3x6]C[5])	Se[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[5](Se[5]C[5,3x6]O)(C[5]C[5,6,6]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	O(Se[5]C[5,3x6]C[5])	104.2540	0.000	1	104.2540	0.000	1	103.7510	0.506	2	103.7510	0.506	2	103.7510	0.506	2	103.7510	0.506	2
888	976	976	0:SP2_SP2_SP2	Se[5,5]	O[5]	O[5]	3:2:2:	3:4:	3:4:	C[5,5,6a]-3:O[5]-2:O[5]-2:	Se[5,5]-3:C[5]-4:	Se[5,5]-3:C[5]-4:	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC)	Se[5,5](C[5,5,6a]C[5,6a]2)(O[5]C[5])2{2|C<3>,4|C<4>}	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	O[5](Se[5,5]C[5,5,6a]O[5])(C[5]C[5,6a]CC){1|C<4>,2|C<3>}	164.7920	0.000	1	164.7920	0.000	1	164.7920	0.000	1	164.7920	0.000	1	164.7920	0.000	1	164.7920	0.000	1
889	853	853	3:SP2_SP2_SP2	Si[3a]	C[3a]	C[3a]	3:3:4:	3:3:4:	3:3:4:	C[3a]-3:C[3a]-3:Si-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	41.4688	0.000	1	41.4688	0.000	1	41.4438	0.001	2	41.4438	0.001	2	41.4438	0.001	2	41.4438	0.001	2
889	853	853	3:SP2_SP2_SP2	Si[3a]	C[3a]	C[3a]	3:3:4:	3:3:4:	3:3:4:	C[3a]-3:C[3a]-3:Si-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	41.4187	0.000	1	41.4187	0.000	1	41.4438	0.001	2	41.4438	0.001	2	41.4438	0.001	2	41.4438	0.001	2
889	853	880	0:SP2_SP2_SP3	Si[3a]	C[3a]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[3a]-3:C[3a]-3:Si-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a]-3:C-4:C-4:C-4:	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	Si(Si[3a]C[3a]2)(CC3)3	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	Si(Si[3a]C[3a]2)(CC3)3	109.6315	1.364	2	109.6315	1.861	2	109.3372	1.933	4	109.3372	1.933	4	109.3372	1.933	4	109.3372	1.933	4
889	853	880	0:SP2_SP2_SP3	Si[3a]	C[3a]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[3a]-3:C[3a]-3:Si-4:	Si[3a]-3:C[3a]-3:C-4:	Si[3a]-3:C-4:C-4:C-4:	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	Si(Si[3a]C[3a]2)(CC3)3	Si[3a](C[3a]C[3a]C)2(SiC3)	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	Si(Si[3a]C[3a]2)(CC3)3	109.0430	1.895	2	109.0430	3.591	2	109.3372	1.933	4	109.3372	1.933	4	109.3372	1.933	4	109.3372	1.933	4
890	466	466	0:SP3_SP3_SP3	As	C[6]	C[6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:C[6]-4:Cl-1:	C[6]-4:C[6]-4:As-4:H-1:	C[6]-4:C[6]-4:As-4:H-1:	As(C[6]C[6]2H)3(Cl)	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H)	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H)	As(C[6]C[6]2H)3(Cl)	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H){1|C<4>,4|H<1>}	119.4023	3.327	3	119.4023	11.068	3	119.4023	11.068	3	119.4023	11.068	3	119.4023	11.068	3	119.4023	11.068	3
890	466	790	0:SP3_SP-NON_SP3	As	C[6]	Cl	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:C[6]-4:Cl-1:	C[6]-4:C[6]-4:As-4:H-1:	As-4:	As(C[6]C[6]2H)3(Cl)	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H)	Cl(AsC[6]3)	As(C[6]C[6]2H)3(Cl)	C[6](C[6]C[6]HH)2(AsC[6]2Cl)(H){1|C<4>,4|H<1>}	Cl(AsC[6]3)	94.4773	1.481	3	94.4773	2.194	3	94.4773	2.194	3	94.4773	2.194	3	94.4773	2.194	3	94.4773	2.194	3
890	490	490	0:SP3_SP3_SP3	As	C	C	3:3:4:4:	4:1:1:1:	4:1:1:1:	C[6a]-3:As-3:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C(AsC[6a]AsC)(H)3	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C(AsC[6a]AsC)(H)3	105.1945	1.949	2	105.1945	3.801	2	105.1945	3.801	2	105.1945	3.801	2	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	P-3:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(PAsC)(CH3)3	C(AsCCP)(H)3	C(AsCCP)(H)3	As(PAsC)(CH3)3	C(AsCCP)(H)3	C(AsCCP)(H)3	107.0802	1.060	10	107.0802	1.125	10	107.9508	2.277	19	107.9508	2.277	19	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	P-3:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(PC[6a]P)(CH3)3	C(AsCCP)(H)3	C(AsCCP)(H)3	As(PC[6a]P)(CH3)3	C(AsCCP)(H)3	C(AsCCP)(H)3	108.9181	1.363	9	108.9181	1.859	9	107.9508	2.277	19	107.9508	2.277	19	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:1:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)2(O)2	C(AsCOO)(H)3	C(AsCOO)(H)3	As(CH3)2(O)2	C(AsCOO)(H)3	C(AsCOO)(H)3	109.2305	0.452	2	109.2305	0.204	2	109.2305	0.204	2	109.2305	0.204	2	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:2:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:O-2:O-1:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)2(OH)(O)	C(AsCOO)(H)3	C(AsCOO)(H)3	As(CH3)2(OH)(O)	C(AsCOO)(H)3	C(AsCOO)(H)3	111.5470	0.000	1	111.5470	0.000	1	111.5470	0.000	1	111.5470	0.000	1	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:2:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:O-2:O-2:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)2(OFe)2	C(AsCOO)(H)3	C(AsCOO)(H)3	As(CH3)2(OFe)2	C(AsCOO)(H)3	C(AsCOO)(H)3	109.3790	0.000	1	109.3790	0.000	1	109.3790	0.000	1	109.3790	0.000	1	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:H-1:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)3(H)	C(AsCCH)(H)3	C(AsCCH)(H)3	As(CH3)3(H)	C(AsCCH)(H)3	C(AsCCH)(H)3	98.3929	0.768	2	98.3929	0.589	2	98.3929	0.589	2	98.3929	0.589	2	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:C-4:Cl-1:	As-4:C-4:H-1:H-1:	As-4:C-4:H-1:H-1:	As(CCHH)3(Cl)	C(AsClCC)(CH3)(H)2	C(AsClCC)(CH3)(H)2	As(CCHH)3(Cl)	C(AsClCC)(CH3)(H)2	C(AsClCC)(CH3)(H)2	113.5760	0.625	3	113.5760	0.391	3	113.5760	0.391	3	113.5760	0.391	3	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:O-2:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)3(OH)	C(AsCCO)(H)3	C(AsCCO)(H)3	As(CH3)3(OH)	C(AsCCO)(H)3	C(AsCCO)(H)3	113.3527	3.284	6	113.3527	10.788	6	110.9129	12.598	12	110.9129	12.598	12	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:O-2:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)3(OSb)	C(AsCCO)(H)3	C(AsCCO)(H)3	As(CH3)3(OSb)	C(AsCCO)(H)3	C(AsCCO)(H)3	108.4732	1.626	6	108.4732	2.643	6	110.9129	12.598	12	110.9129	12.598	12	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	As-4:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(AsC3)(CH3)3	C(AsAsCC)(H)3	C(AsAsCC)(H)3	As(AsC3)(CH3)3	C(AsAsCC)(H)3	C(AsAsCC)(H)3	110.4478	0.842	6	110.4478	0.709	6	110.4478	0.709	6	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)(CH3)3	C(AsC3)(H)3	C(AsC3)(H)3	As(CCHH)(CH3)3	C(AsC3)(H)3	C(AsC3)(H)3	108.9183	0.986	6	108.9183	0.973	6	109.1475	1.401	11	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)2(CH3)2	C(AsC3)(H)3	C(AsC3)(H)3	As(CCHH)2(CH3)2	C(AsC3)(H)3	C(AsC3)(H)3	110.1620	0.000	1	110.1620	0.000	1	109.1475	1.401	11	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CH3)4	C(AsC3)(H)3	C(AsC3)(H)3	As(CH3)4	C(AsC3)(H)3	C(AsC3)(H)3	109.2378	1.609	4	109.2378	2.588	4	109.1475	1.401	11	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(H)3	C(AsGaCC)(H)3	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(H)3	C(AsGaCC)(H)3	104.1757	0.839	3	104.1757	0.703	3	104.1885	0.469	4	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CC[6]HH)(GaCl3)(CH3)2	C(AsGaCC)(H)3	C(AsGaCC)(H)3	As(CC[6]HH)(GaCl3)(CH3)2	C(AsGaCC)(H)3	C(AsGaCC)(H)3	104.2270	0.000	1	104.2270	0.000	1	104.1885	0.469	4	108.5745	6.029	21	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)(CH3)3	C(AsC3)(CH3)(H)2	C(AsC3)(H)3	As(CCHH)(CH3)3	C(AsC3)(CH3)(H)2	C(AsC3)(H)3	110.0113	0.889	3	110.0113	0.790	3	109.4447	13.146	8	106.8486	25.425	16	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)(CH3)3	C(AsC3)(COPP)(H)2	C(AsC3)(H)3	As(CCHH)(CH3)3	C(AsC3)(COPP)(H)2	C(AsC3)(H)3	109.9010	6.092	3	109.9010	37.112	3	109.4447	13.146	8	106.8486	25.425	16	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)2(CH3)2	C(AsC3)(CH3)(H)2	C(AsC3)(H)3	As(CCHH)2(CH3)2	C(AsC3)(CH3)(H)2	C(AsC3)(H)3	107.9105	3.150	2	107.9105	9.924	2	109.4447	13.146	8	106.8486	25.425	16	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(CC3)(H)2	C(AsGaCC)(H)3	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(CC3)(H)2	C(AsGaCC)(H)3	103.9112	5.122	6	103.9112	26.236	6	103.9112	26.236	6	106.8486	25.425	16	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	C[6]-4:As-4:H-1:H-1:	As-4:H-1:H-1:H-1:	As(CC[6]HH)(GaCl3)(CH3)2	C(C[6]C[6]2C)(AsGaCC)(H)2	C(AsGaCC)(H)3	As(CC[6]HH)(GaCl3)(CH3)2	C(C[6]C[6]2C)(AsGaCC)(H)2	C(AsGaCC)(H)3	105.2760	6.894	2	105.2760	47.531	2	105.2760	47.531	2	106.8486	25.425	16	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C-4:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:C-4:H-1:H-1:	As(CCHH)2(CH3)2	C(AsC3)(CH3)(H)2	C(AsC3)(CH3)(H)2	As(CCHH)2(CH3)2	C(AsC3)(CH3)(H)2	C(AsC3)(CH3)(H)2	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	108.3214	14.494	83	108.3214	14.494	83
890	490	490	0:SP3_SP3_SP3	As	C	C	6:4:4:4:	4:4:1:1:	4:4:1:1:	Ge-6:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:C-4:H-1:H-1:	As(GeAsCl4)(CCHH)3	C(AsGeCC)(CH3)(H)2	C(AsGeCC)(CH3)(H)2	As(GeAsCl4)(CCHH)3	C(AsGeCC)(CH3)(H)2	C(AsGeCC)(CH3)(H)2	105.5527	0.771	3	105.5527	0.594	3	105.5527	0.594	3	105.5527	0.594	3	108.3214	14.494	83	108.3214	14.494	83
890	490	643	0:SP3_SP2_SP3	As	C	C[6a]	3:3:3:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	As-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(CCHH)	C(AsC[6a]3)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	As(C[6a]C[6a]2)3(CCHH)	C(AsC[6a]3)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	109.6820	2.713	6	109.6820	7.358	6	109.6820	7.358	6	109.6820	7.358	6	107.6799	7.044	16	107.6799	7.044	16
890	490	643	0:SP3_SP2_SP3	As	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-1:	As-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)2(CCHH)(S)	C(AsC[6a]2S)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]CS)	As(C[6a]C[6a]2)2(CCHH)(S)	C(AsC[6a]2S)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]CS){1|C<3>,2|H<1>}	105.6170	0.031	2	105.6170	0.001	2	105.6170	0.001	2	105.6170	0.001	2	107.6799	7.044	16	107.6799	7.044	16
890	490	643	0:SP3_SP2_SP3	As	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:As-3:C-4:C-4:	As-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsAsCC)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsAsCC){1|C<3>,2|H<1>}	107.3540	2.202	2	107.3540	4.848	2	108.0135	4.259	4	108.0135	4.259	4	107.6799	7.044	16	107.6799	7.044	16
890	490	643	0:SP3_SP2_SP3	As	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:As-3:C-4:C-4:	As-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C[6a](C[6a]C[6a]H)2(AsAsCC)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	C[6a](C[6a]C[6a]H)2(AsAsCC){1|C<3>,2|H<1>}	108.6730	2.488	2	108.6730	6.188	2	108.0135	4.259	4	108.0135	4.259	4	107.6799	7.044	16	107.6799	7.044	16
890	490	643	0:SP3_SP2_SP3	As	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:Ga-4:	As-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C(AsC[6a]2Ga)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC)	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C(AsC[6a]2Ga)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC){1|C<3>,2|H<1>}	105.3747	0.782	4	105.3747	0.612	4	105.3747	0.612	4	105.3747	0.612	4	107.6799	7.044	16	107.6799	7.044	16
890	490	730	0:SP3_SP2_SP3	As	C	As	3:3:4:4:	4:1:1:1:	3:4:4:	C[6a]-3:As-3:C-4:C-4:	As-4:H-1:H-1:H-1:	C[6a]-3:As-4:C-4:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C(AsC[6a]AsC)(H)3	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	110.4248	2.736	4	110.4248	7.488	4	110.4248	7.488	4	110.4248	7.488	4	110.4248	7.488	4	110.4248	7.488	4
890	490	790	0:SP3_SP-NON_SP3	As	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	As-4:C-4:H-1:H-1:	As-4:	As(CCHH)3(Cl)	C(AsClCC)(CH3)(H)2	Cl(AsC3)	As(CCHH)3(Cl)	C(AsClCC)(CH3)(H)2	Cl(AsC3)	104.9630	1.037	3	104.9630	1.075	3	104.9630	1.075	3	104.9630	1.075	3	104.9630	1.075	3	104.9630	1.075	3
890	490	863	0:SP3_SP2_SP3	As	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	As-4:H-1:H-1:H-1:	As-4:	As(CH3)2(O)2	C(AsCOO)(H)3	O(AsCCO)	As(CH3)2(O)2	C(AsCOO)(H)3	O(AsCCO)	108.7523	0.981	8	108.7523	0.962	8	108.7523	0.962	8	108.7523	0.962	8	109.3537	2.397	10	109.3537	2.397	10
890	490	863	0:SP3_SP2_SP3	As	C	O	4:4:2:1:	4:1:1:1:	4:	C-4:C-4:O-2:O-1:	As-4:H-1:H-1:H-1:	As-4:	As(CH3)2(OH)(O)	C(AsCOO)(H)3	O(AsCCO)	As(CH3)2(OH)(O)	C(AsCOO)(H)3	O(AsCCO)	111.7595	0.610	2	111.7595	0.372	2	111.7595	0.372	2	111.7595	0.372	2	109.3537	2.397	10	109.3537	2.397	10
890	490	890	0:SP3_SP3_SP3	As	C	As	4:4:4:4:	4:1:1:1:	4:4:4:4:	As-4:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:C-4:C-4:C-4:	As(AsC3)(CH3)3	C(AsAsCC)(H)3	As(AsC3)(CH3)3	As(AsC3)(CH3)3	C(AsAsCC)(H)3	As(AsC3)(CH3)3	108.4625	1.536	6	108.4625	2.359	6	108.4625	2.359	6	108.4625	2.359	6	108.4625	2.359	6	108.4625	2.359	6
890	490	893	0:SP3_SP3_SP3	As	C	O	4:4:2:1:	4:1:1:1:	4:1:	C-4:C-4:O-2:O-1:	As-4:H-1:H-1:H-1:	As-4:H-1:	As(CH3)2(OH)(O)	C(AsCOO)(H)3	O(AsCCO)(H)	As(CH3)2(OH)(O)	C(AsCOO)(H)3	O(AsCCO)(H)	105.7515	3.239	2	105.7515	10.493	2	105.7515	10.493	2	105.7515	10.493	2	105.2846	6.187	8	105.2846	6.187	8
890	490	893	0:SP3_SP3_SP3	As	C	O	4:4:4:2:	4:1:1:1:	4:1:	C-4:C-4:C-4:O-2:	As-4:H-1:H-1:H-1:	As-4:H-1:	As(CH3)3(OH)	C(AsCCO)(H)3	O(AsC3)(H)	As(CH3)3(OH)	C(AsCCO)(H)3	O(AsC3)(H)	105.1290	2.539	6	105.1290	6.446	6	105.1290	6.446	6	105.1290	6.446	6	105.2846	6.187	8	105.2846	6.187	8
890	490	925	0:SP3_SP3_SPD6	As	C	Ge	6:4:4:4:	4:4:1:1:	4:4:1:1:1:1:	Ge-6:C-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:As-4:Cl-1:Cl-1:Cl-1:Cl-1:	As(GeAsCl4)(CCHH)3	C(AsGeCC)(CH3)(H)2	Ge(AsC3)2(Cl)4	As(GeAsCl4)(CCHH)3	C(AsGeCC)(CH3)(H)2	Ge(AsC3)2(Cl)4	113.1307	2.600	3	113.1307	6.761	3	113.1307	6.761	3	113.1307	6.761	3	113.1307	6.761	3	113.1307	6.761	3
890	490	945	0:SP3_SP3_SP3	As	C	P	3:4:4:4:	4:1:1:1:	3:3:4:	P-3:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	C[6a]-3:P-3:As-4:	As(PC[6a]P)(CH3)3	C(AsCCP)(H)3	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	As(PC[6a]P)(CH3)3	C(AsCCP)(H)3	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	110.0047	4.670	9	110.0047	21.809	9	110.0047	21.809	9	110.0047	21.809	9	110.9300	37.902	21	110.9300	37.902	21
890	490	945	0:SP3_SP3_SP3	As	C	P	3:4:4:4:	4:1:1:1:	4:4:4:	P-3:C-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:As-4:C-4:	As(PAsC)(CH3)3	C(AsCCP)(H)3	P(AsC3)2(CH3)	As(PAsC)(CH3)3	C(AsCCP)(H)3	P(AsC3)2(CH3)	111.6240	7.199	12	111.6240	51.826	12	111.6240	51.826	12	111.6240	51.826	12	110.9300	37.902	21	110.9300	37.902	21
890	490	951	0:SP3_SP-NON_SP3	As	C	H	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:H-1:	As-4:H-1:H-1:H-1:	As-4:	As(CH3)3(H)	C(AsCCH)(H)3	H(AsC3)	As(CH3)3(H)	C(AsCCH)(H)3	H(AsC3)	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1	119.2040	0.000	1
890	490	977	0:SP3_SP-NON_SP3	As	C	S	3:3:4:1:	4:4:1:1:	4:	C[6a]-3:C[6a]-3:C-4:S-1:	As-4:C-4:H-1:H-1:	As-4:	As(C[6a]C[6a]2)2(CCHH)(S)	C(AsC[6a]2S)(CAsHH)(H)2	S(AsC[6a]2C)	As(C[6a]C[6a]2)2(CCHH)(S)	C(AsC[6a]2S)(CAsHH)(H)2	S(AsC[6a]2C)	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1
890	490	984	0:SP3_SP-NON_SP3	As	C	Ga	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[6a]-3:C-4:Ga-4:	As-4:C-4:H-1:H-1:	As-4:I-1:I-1:I-1:	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C(AsC[6a]2Ga)(CAsHH)(H)2	Ga(AsC[6a]2C)(I)3	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C(AsC[6a]2Ga)(CAsHH)(H)2	Ga(AsC[6a]2C)(I)3	111.4060	0.693	2	111.4060	0.480	2	111.4060	0.480	2	111.4060	0.480	2	113.6141	54.067	14	113.6141	54.067	14
890	490	984	0:SP3_SP-NON_SP3	As	C	Ga	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:Cl-1:Cl-1:Cl-1:	As(CC[6]HH)(GaCl3)(CH3)2	C(AsGaCC)(H)3	Ga(AsC3)(Cl)3	As(CC[6]HH)(GaCl3)(CH3)2	C(AsGaCC)(H)3	Ga(AsC3)(Cl)3	107.8440	4.566	2	107.8440	20.853	2	107.8440	20.853	2	108.7354	3.533	8	113.6141	54.067	14	113.6141	54.067	14
890	490	984	0:SP3_SP-NON_SP3	As	C	Ga	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:H-1:H-1:H-1:	As-4:I-1:I-1:I-1:	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(H)3	Ga(AsC3)(I)3	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(H)3	Ga(AsC3)(I)3	109.0325	0.594	6	109.0325	0.352	6	109.0325	0.352	6	108.7354	3.533	8	113.6141	54.067	14	113.6141	54.067	14
890	490	984	0:SP3_SP-NON_SP3	As	C	Ga	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	As-4:C-4:H-1:H-1:	As-4:I-1:I-1:I-1:	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(CC3)(H)2	Ga(AsC3)(I)3	As(CCHH)(GaI3)(CH3)2	C(AsGaCC)(CC3)(H)2	Ga(AsC3)(I)3	124.7023	1.577	3	124.7023	2.488	3	124.7023	2.488	3	124.4758	1.864	4	113.6141	54.067	14	113.6141	54.067	14
890	490	984	0:SP3_SP-NON_SP3	As	C	Ga	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:Ga-4:C-4:C-4:	C[6]-4:As-4:H-1:H-1:	As-4:Cl-1:Cl-1:Cl-1:	As(CC[6]HH)(GaCl3)(CH3)2	C(C[6]C[6]2C)(AsGaCC)(H)2	Ga(AsC3)(Cl)3	As(CC[6]HH)(GaCl3)(CH3)2	C(C[6]C[6]2C)(AsGaCC)(H)2	Ga(AsC3)(Cl)3	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	124.4758	1.864	4	113.6141	54.067	14	113.6141	54.067	14
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:1:	3:2:4:	3:2:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:As-4:	C[6a]-3:N[6a]-2:As-4:	As(C[6a]C[6a]N[6a])3(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O)	As(C[6a]C[6a]N[6a])3(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O){1|C<3>,1|C<4>,1|H<1>}	104.8873	2.171	3	104.8873	4.713	3	104.8873	4.713	3	104.8873	4.713	3	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br)	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br){1|C<3>,2|H<1>}	111.9253	2.390	3	111.9253	5.713	3	111.1217	3.496	18	109.4560	6.849	34	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br)	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br)	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br){1|C<3>,2|H<1>}	110.9610	1.806	15	110.9610	3.263	15	111.1217	3.496	18	109.4560	6.849	34	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:I-1:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(I)	C[6a](C[6a]C[6a]H)2(AsC[6a]2I)	C[6a](C[6a]C[6a]H)2(AsC[6a]2I)	As(C[6a]C[6a]2)3(I)	C[6a](C[6a]C[6a]H)2(AsC[6a]2I){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2I){1|C<3>,2|H<1>}	108.1287	1.820	13	108.1287	3.311	13	108.1287	3.311	13	109.4560	6.849	34	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:As-4:	C[6a,6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a,6a]C[6a])3(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O)	As(C[6a]C[6a,6a]C[6a])3(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O){2|H<1>,3|C<3>}	105.2133	0.035	3	105.2133	0.001	3	105.2133	0.001	3	109.4560	6.849	34	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(NC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	As(C[6a]C[6a]2)3(NC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	108.4587	1.556	3	108.4587	2.420	3	108.5278	1.268	6	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(NS)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	As(C[6a]C[6a]2)3(NS)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	108.5970	0.858	3	108.5970	0.737	3	108.5278	1.268	6	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(OB)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	As(C[6a]C[6a]2)3(OB)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	109.8693	2.125	3	109.8693	4.518	3	109.5242	3.155	18	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(OH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	As(C[6a]C[6a]2)3(OH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	111.4093	1.773	3	111.4093	3.144	3	109.5242	3.155	18	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(OMo)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	As(C[6a]C[6a]2)3(OMo)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	109.5240	1.590	3	109.5240	2.528	3	109.5242	3.155	18	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(OSn)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	As(C[6a]C[6a]2)3(OSn)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	108.7809	1.469	9	108.7809	2.158	9	109.5242	3.155	18	109.2751	2.802	24	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:2:	4:3:2:	4:3:2:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	As-4:C[6a]-3:N[6a]-2:	As-4:C[6a]-3:N[6a]-2:	As(C[6a]C[6a]N[6a])2(C[6]C[6]N[6])(OCo)	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a])	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a])	As(C[6a]C[6a]N[6a])2(C[6]C[6]N[6])(OCo)	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>}	107.1000	1.153	2	107.1000	1.328	2	107.1000	1.328	2	107.1000	1.328	2	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2As)	C[6a](C[6a]C[6a]H)2(AsC[6a]2As)	As(C[6a]C[6a]2)3(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2As){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2As){1|C<3>,2|H<1>}	107.3597	1.704	3	107.3597	2.903	3	107.3597	2.903	3	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(CAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	As(C[6a]C[6a]2)3(CAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	109.2599	3.222	12	109.2599	10.384	12	108.2748	15.596	18	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(CCC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	As(C[6a]C[6a]2)3(CCC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	106.2207	7.363	3	106.2207	54.213	3	108.2748	15.596	18	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(CSeC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	As(C[6a]C[6a]2)3(CSeC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	106.3883	1.937	3	106.3883	3.752	3	108.2748	15.596	18	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)4	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]3)	As(C[6a]C[6a]2)4	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]3){1|C<3>,2|H<1>}	110.9806	9.923	6	110.9806	98.463	6	109.4252	6.642	409	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)4	C[6a](C[6a]C[6a]H)2(AsC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]3)	As(C[6a]C[6a]2)4	C[6a](C[6a]C[6a]H)2(AsC[6a]3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]3){1|C<3>,2|H<1>}	109.4020	2.341	403	109.4020	5.480	403	109.4252	6.642	409	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(PAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	As(C[6a]C[6a]2)3(PAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	110.9230	4.180	6	110.9230	17.468	6	110.0091	10.538	12	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:3:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(PC[6a]P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	As(C[6a]C[6a]2)3(PC[6a]P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	109.0952	1.926	6	109.0952	3.711	6	110.0091	10.538	12	109.3801	7.113	442	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:3:4:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)3(CCHH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	As(C[6a]C[6a]2)3(CCHH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	109.2493	1.498	6	109.2493	2.243	6	109.2493	2.243	6	109.2493	2.243	6	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:4:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-1:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)2(CCHH)(S)	C[6a](C[6a]C[6a]H)2(AsC[6a]CS)	C[6a](C[6a]C[6a]H)2(AsC[6a]CS)	As(C[6a]C[6a]2)2(CCHH)(S)	C[6a](C[6a]C[6a]H)2(AsC[6a]CS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]CS){1|C<3>,2|H<1>}	106.8890	0.000	1	106.8890	0.000	1	106.8890	0.000	1	106.8890	0.000	1	109.3180	6.982	514	109.3180	6.982	514
890	643	643	0:SP3_SP2_SP2	As	C[6a]	C[6a]	3:3:4:4:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:Ga-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:C[6a]-3:As-4:	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC)	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC)	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC){1|C<3>,2|H<1>}	104.0450	0.197	2	104.0450	0.039	2	104.0450	0.039	2	104.0450	0.039	2	109.3180	6.982	514	109.3180	6.982	514
890	643	730	0:SP3_SP2_SP2	As	C[6a]	As	3:3:3:3:	3:3:4:	3:4:4:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:As-4:C-4:	As(C[6a]C[6a]2)3(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2As)	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	As(C[6a]C[6a]2)3(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]2As){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	111.5183	2.647	3	111.5183	7.007	3	111.5183	7.007	3	111.5183	7.007	3	112.5896	19.676	5	112.5896	19.676	5
890	643	730	0:SP3_SP2_SP2	As	C[6a]	As	3:3:4:4:	3:3:4:	3:4:4:	C[6a]-3:As-3:C-4:C-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:As-4:C-4:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsAsCC)	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsAsCC){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	119.4920	0.000	1	119.4920	0.000	1	114.1965	56.085	2	114.1965	56.085	2	112.5896	19.676	5	112.5896	19.676	5
890	643	730	0:SP3_SP2_SP2	As	C[6a]	As	3:3:4:4:	3:3:4:	3:4:4:	C[6a]-3:As-3:C-4:C-4:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:As-4:C-4:	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C[6a](C[6a]C[6a]H)2(AsAsCC)	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	C[6a](C[6a]C[6a]H)2(AsAsCC){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	108.9010	0.000	1	108.9010	0.000	1	114.1965	56.085	2	114.1965	56.085	2	112.5896	19.676	5	112.5896	19.676	5
890	643	762	0:SP3_SP2_SP2	As	C[6a]	C[6]	3:3:3:2:	4:3:2:	3:4:3:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	As-4:C[6a]-3:N[6a]-2:	N[6]-3:As-4:C[6]-3:	As(C[6a]C[6a]N[6a])2(C[6]C[6]N[6])(OCo)	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a])	C[6](N[6]C[6]Co)(AsC[6a]2O)(C[6]C[6]H)	As(C[6a]C[6a]N[6a])2(C[6]C[6]N[6])(OCo)	C[6a](AsC[6a]C[6]O)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Co)(AsC[6a]2O)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	109.4780	2.218	4	109.4780	4.921	4	109.4780	4.921	4	109.4780	4.921	4	109.4780	4.921	4	109.4780	4.921	4
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:1:1:	3:3:4:	4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	110.8987	1.637	14	110.8987	2.679	14	110.8987	2.679	14	110.8987	2.679	14	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	119.4860	0.000	1	119.4860	0.000	1	113.7737	9.637	9	113.7737	9.637	9	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OCd)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OCd)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	110.0980	0.000	1	110.0980	0.000	1	113.7737	9.637	9	113.7737	9.637	9	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OH)2(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OH)2(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	114.9435	1.715	4	114.9435	2.942	4	113.7737	9.637	9	113.7737	9.637	9	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OMn)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OMn)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	111.4560	1.257	2	111.4560	1.581	2	113.7737	9.637	9	113.7737	9.637	9	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	111.6930	0.000	1	111.6930	0.000	1	113.7737	9.637	9	113.7737	9.637	9	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:O-3:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OCd2)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OCd2)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	112.6470	0.000	1	112.6470	0.000	1	115.1150	12.182	2	115.1150	12.182	2	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:3:2:1:	3:3:4:	4:	C[6a]-3:O-3:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)(OMn2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OMn2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)	117.5830	0.000	1	117.5830	0.000	1	115.1150	12.182	2	115.1150	12.182	2	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:3:3:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:As-4:	As-4:	As(C[6a]C[6a]N[6a])3(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O)	O(AsC[6a]3)	As(C[6a]C[6a]N[6a])3(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2O){1|C<3>,1|C<4>,1|H<1>}	O(AsC[6a]3)	113.7193	0.449	3	113.7193	0.202	3	113.7193	0.202	3	113.7193	0.202	3	112.4944	6.722	30	112.4944	6.722	30
890	643	863	0:SP3_SP2_SP2	As	C[6a]	O	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a,6a]C[6a])3(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O)	O(AsC[6a]3)	As(C[6a]C[6a,6a]C[6a])3(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2O){2|H<1>,3|C<3>}	O(AsC[6a]3)	113.4495	0.015	2	113.4495	0.000	2	113.4495	0.000	2	113.4495	0.000	2	112.4944	6.722	30	112.4944	6.722	30
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OH)(O)2	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	105.2147	2.191	7	105.2147	4.802	7	105.2147	4.802	7	105.2147	4.802	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	107.9850	0.000	1	107.9850	0.000	1	105.9668	10.154	13	105.9668	10.154	13	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OCd)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OCd)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	107.4130	0.000	1	107.4130	0.000	1	105.9668	10.154	13	105.9668	10.154	13	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OH)2(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OH)2(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	105.6620	3.259	8	105.6620	10.618	8	105.9668	10.154	13	105.9668	10.154	13	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	103.0740	1.103	2	103.0740	1.217	2	105.9668	10.154	13	105.9668	10.154	13	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	110.7270	0.000	1	110.7270	0.000	1	105.9668	10.154	13	105.9668	10.154	13	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:As-4:	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3)	O(AsC[6a]OO)2	As(C[6a]C[6a]2)(OAs)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)2	102.5000	0.000	1	102.5000	0.000	1	102.5000	0.000	1	104.1640	5.538	2	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:Si-4:	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(SiC[6a]3)	As(C[6a]C[6a]2)(OSi)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(SiC[6a]3)	105.8280	0.000	1	105.8280	0.000	1	105.8280	0.000	1	104.1640	5.538	2	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:2:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OCd)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OCd)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	107.5740	0.000	1	107.5740	0.000	1	107.6507	7.810	7	107.6507	7.810	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:2:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)(OH)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)(OH)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	108.1055	5.546	2	108.1055	30.756	2	107.6507	7.810	7	107.6507	7.810	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:2:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	106.4560	1.324	2	106.4560	1.752	2	107.6507	7.810	7	107.6507	7.810	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:2:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)2(OH)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)2(OH)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,1|H<1>,1|N<3>}	O(AsC[6a]OO)(H)	110.6500	0.000	1	110.6500	0.000	1	107.6507	7.810	7	107.6507	7.810	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:2:2:2:	3:3:4:	4:1:	C[6a]-3:O-2:O-2:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OZn)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OZn)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	106.2080	0.000	1	106.2080	0.000	1	107.6507	7.810	7	107.6507	7.810	7	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:O-3:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OCd2)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OCd2)(OH)(O)	C[6a](C[6a]C[6a]H)2(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	103.7010	0.000	1	103.7010	0.000	1	101.7214	7.838	2	101.7214	7.838	2	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:O-3:O-2:O-1:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(AsO3){1|C<3>,2|H<1>}	O(AsC[6a]OO)(H)	99.7418	0.000	1	99.7418	0.000	1	101.7214	7.838	2	101.7214	7.838	2	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:3:3:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:H-1:	As(C[6a]C[6a]2)3(OH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	O(AsC[6a]3)(H)	As(C[6a]C[6a]2)3(OH)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	O(AsC[6a]3)(H)	107.3817	4.785	3	107.3817	22.900	3	107.3817	22.900	3	107.3817	22.900	3	106.1711	11.498	37	106.1711	11.498	37
890	643	893	0:SP3_SP2_SP3	As	C[6a]	O	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-4:	As-4:B-4:	As(C[6a]C[6a]2)3(OB)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O)	O(AsC[6a]3)(BC[6a]3)	As(C[6a]C[6a]2)3(OB)	C[6a](C[6a]C[6a]H)2(AsC[6a]2O){1|C<3>,2|H<1>}	O(AsC[6a]3)(BC[6a]3)	108.9290	5.481	3	108.9290	30.046	3	108.9290	30.046	3	108.9290	30.046	3	106.1711	11.498	37	106.1711	11.498	37