952	643	983	0:SP3_SP1_SP2	S	C[6a]	C	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:C-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:N-1:	S(C[6a]C[6a]2)(CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(N)	S(C[6a]C[6a]2)(CN)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(N)	101.5110	0.000	1	101.5110	0.000	1	101.5110	0.000	1	101.5110	0.000	1	102.4807	0.564	6	102.4807	0.564	6
952	643	983	0:SP3_SP1_SP2	S	C[6a]	C	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:C-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-2:	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CC[6a])	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CC[6a])	102.7687	0.560	3	102.7687	0.313	3	102.6746	0.423	5	102.6746	0.423	5	102.4807	0.564	6	102.4807	0.564	6
952	643	983	0:SP3_SP1_SP2	S	C[6a]	C	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:C-2:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:C-2:	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO)	C(SC[6a]OO)(CSi)	S(C[6a]C[6a]2)(CC)(O)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	C(SC[6a]OO)(CSi)	102.5335	0.999	2	102.5335	0.998	2	102.6746	0.423	5	102.6746	0.423	5	102.4807	0.564	6	102.4807	0.564	6
952	643	999	0:SP3_SP2_SP3	S	C[6a]	N[5]	3:4:1:1:	3:3:4:	4:4:4:1:	C[6a]-3:N[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	N[5](C[5]C[5]HH)2(SC[6a]OO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|H<1>,2|C<3>}	105.6210	0.000	1	105.6210	0.000	1	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3
952	643	999	0:SP3_SP2_SP3	S	C[6a]	N[5]	3:4:1:1:	3:3:4:	4:4:4:1:	C[6a]-3:N[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(H){1|C<3>,1|S<2>,4|H<1>}	107.7280	0.000	1	107.7280	0.000	1	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3
952	643	999	0:SP3_SP2_SP3	S	C[6a]	N[5]	3:4:1:1:	3:3:4:	4:4:4:1:	C[6a]-3:N[5]-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5]-4:C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO)	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5]H)(SC[6a]OO)(H){1|Fe<6>,1|N<3>,2|H<1>,4|C<3>}	106.5700	0.000	1	106.5700	0.000	1	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3	106.6397	1.114	3
952	727	727	0:SP3_SP2_SP2	S	C[5a]	C[5a]	3:3:1:1:	2:2:4:	2:2:4:	C[5a]-3:C[5a]-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	104.6220	0.000	1	104.6220	0.000	1	104.6220	0.000	1	104.6220	0.000	1	104.6220	0.000	1	104.6220	0.000	1
952	727	790	0:SP3_SP-NON_SP2	S	C[5a]	Cl	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	Cl(SC[5a]OO)	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	Cl(SC[5a]OO)	101.7020	0.000	1	101.7020	0.000	1	101.7020	0.000	1	101.7020	0.000	1	101.7020	0.000	1	101.7020	0.000	1
952	727	813	0:SP3_SP2_SP2	S	C[5a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO){1|C<4>,1|H<1>}	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1
952	727	830	0:SP3_SP-NON_SP2	S	C[5a]	F	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:O-1:O-1:	C[5a]-3:O[5a]-2:S-4:	S-4:	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	F(SC[5a]OO)	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	F(SC[5a]OO)	102.9887	4.232	3	102.9887	17.912	3	102.9887	17.912	3	102.9887	17.912	3	102.9887	17.912	3	102.9887	17.912	3
952	727	856	0:SP3_SP2_SP2	S	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N[6]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	106.2200	0.000	1	106.2200	0.000	1	106.2200	0.000	1	106.2200	0.000	1	106.2200	0.000	1	106.2200	0.000	1
952	727	856	0:SP3_SP2_SP3	S	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N[6]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	106.0410	0.000	1	106.0410	0.000	1	106.0410	0.000	1	106.0410	0.000	1	106.0410	0.000	1	106.0410	0.000	1
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	O(SC[5a]ClO)	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	O(SC[5a]ClO)	109.1950	2.793	2	109.1950	7.801	2	109.1950	7.801	2	109.1950	7.801	2	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:O-1:O-1:	C[5a]-3:O[5a]-2:S-4:	S-4:	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	O(SC[5a]FO)	S(C[5a]C[5a]O[5a])(F)(O)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	O(SC[5a]FO)	108.1463	3.241	6	108.1463	10.506	6	108.1463	10.506	6	108.1463	10.506	6	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	2:2:4:	4:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	O(SC[5a]NO)	105.8585	3.300	2	105.8585	10.890	2	105.0717	5.973	8	105.0717	5.973	8	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	2:2:4:	4:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	O(SC[5a]NO)	105.5340	1.025	2	104.8095	5.854	6	105.0717	5.973	8	105.0717	5.973	8	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	2:2:4:	4:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	O(SC[5a]NO)	104.4472	2.980	4	104.8095	5.854	6	105.0717	5.973	8	105.0717	5.973	8	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	3:2:4:	4:	C[5a]-3:N-2:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	O(SC[5a]NO)	106.8400	0.040	2	106.8400	0.002	2	106.8400	0.002	2	106.5973	0.465	4	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	O(SC[5a]OO)	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	O(SC[5a]OO)	106.3545	1.076	2	106.3545	1.157	2	106.3545	1.157	2	106.5973	0.465	4	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:2:1:1:	3:3:4:	4:	C[5a]-3:N-2:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	O(SC[5a]NO)	106.9515	1.491	2	106.9515	2.224	2	106.9515	2.224	2	106.9515	2.224	2	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	O(SC[5a]2O)	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	O(SC[5a]2O)	107.2237	1.929	3	107.2237	3.721	3	107.2237	3.721	3	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[5a]C[6a]O)	106.3910	0.793	2	106.3910	0.629	2	106.3910	0.629	2	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	106.8135	1.428	2	106.8135	2.038	2	107.0435	2.642	4	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	O(SC[5a]C[6a]O)	107.2735	2.382	2	107.2735	5.675	2	107.0435	2.642	4	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO){1|C<3>,1|N<2>}	O(SC[5a]NO)	106.4540	0.692	2	106.4540	0.478	2	106.4540	0.478	2	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	O(SC[5a]NO)	106.6675	3.139	2	106.6675	9.852	2	105.7693	2.339	64	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	O(SC[5a]NO)	105.7334	1.539	58	105.7334	2.368	58	105.7693	2.339	64	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	O(SC[5a]NO)	105.8420	0.509	4	105.8420	0.259	4	105.7693	2.339	64	105.9303	2.384	75	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	O(SC[5a]C[6a]O)	107.2780	0.945	2	107.2780	0.892	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[5a]C[6a]O)	107.3840	0.221	2	107.3840	0.049	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	O(SC[5a]C[6a]O)	107.7080	0.711	2	107.7080	0.506	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[5a]C[6a]O)	107.3720	0.529	2	107.3720	0.280	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	O(SC[5a]C[6a]O)	106.4165	1.040	2	106.4165	1.082	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>}	O(SC[5a]C[6a]O)	107.1845	1.136	2	107.1845	1.291	2	107.2238	0.543	12	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:S-4:	S-4:	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	107.2435	0.093	2	107.2435	0.009	2	107.2435	0.009	2	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	O(SC[5a]C[6a]O)	107.2355	2.131	2	107.2355	4.539	2	107.5165	1.628	4	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	O(SC[5a]C[6a]O)	107.7975	0.170	2	107.7975	0.029	2	107.5165	1.628	4	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	O(SC[5a]NO)	106.5940	0.245	2	106.5940	0.060	2	106.8641	2.418	18	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	O(SC[5a]NO)	107.2130	1.624	2	107.0365	1.206	6	106.8641	2.418	18	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	O(SC[5a]NO)	106.9483	1.049	4	107.0365	1.206	6	106.8641	2.418	18	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	O(SC[5a]NO)	108.8770	1.425	4	108.8770	2.031	4	106.8641	2.418	18	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	O(SC[5a]NO)	105.4398	0.207	6	105.4398	0.043	6	106.8641	2.418	18	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	O(SC[5a]N[5]O)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	O(SC[5a]N[5]O)	106.7290	0.219	2	106.7290	0.048	2	106.7290	0.048	2	107.0592	1.464	38	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[5a]C[6a]O)	107.5530	0.205	2	107.5530	0.042	2	107.5530	0.042	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[5a]C[6a]O)	107.6640	3.148	2	107.6640	9.910	2	107.6640	9.910	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	O(SC[5a]C[6a]O)	108.7102	1.128	16	108.7102	1.272	16	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[5a]C[6a]O)	108.5080	0.918	2	108.5080	0.842	2	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.5510	0.905	4	108.5510	0.819	4	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.1660	0.905	2	108.1660	0.819	2	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.2295	0.950	4	108.2295	0.902	4	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[5a]C[6a]O)	108.0918	0.995	134	108.0918	0.989	134	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	108.8365	1.866	4	108.8365	3.480	4	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	109.5780	0.403	2	109.5780	0.162	2	108.2062	1.077	168	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[5a]C[6a]O)	108.4590	1.721	2	108.4590	2.962	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO){2|C<4>}	O(SC[5a]C[6a]O)	109.1910	0.816	2	109.1910	0.666	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[5a]C[6a]O)	109.1570	0.454	2	109.1570	0.206	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[5a]C[6a]O)	107.7710	2.966	2	107.7710	8.795	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO){1|H<1>}	O(SC[5a]C[6a]O)	108.2325	0.279	2	108.2325	0.078	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	O(SC[5a]C[6a]O)	106.9540	1.373	2	106.9540	1.886	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[5a]C[6a]O)	108.7520	0.506	2	108.7520	0.256	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[5a]C[6a]O)	108.4865	1.148	2	108.4865	1.317	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO){1|C<4>}	O(SC[5a]C[6a]O)	108.2668	1.135	4	108.2668	1.288	4	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	O(SC[5a]C[6a]O)	108.4155	0.250	2	108.4155	0.062	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[5a]C[6a]O)	108.8625	0.391	2	108.8625	0.153	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[5a]C[6a]O)	108.3978	2.428	4	108.3978	5.896	4	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[5a]C[6a]O)	108.0560	1.335	4	107.6798	1.409	6	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	O(SC[5a]C[6a]O)	106.9275	0.008	2	107.6798	1.409	6	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[5a]C[6a]O)	108.3180	0.581	2	108.4335	1.134	4	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){5|C<3>}	O(SC[5a]C[6a]O)	108.5490	1.735	2	108.4335	1.134	4	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[5a]C[6a]O)	108.1805	2.948	2	108.1805	8.690	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	107.6690	1.113	2	107.6690	1.239	2	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[5a]C[6a]O)	108.5948	1.844	4	108.5948	3.401	4	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	O(SC[5a]C[6a]O)	108.0540	0.870	2	108.0912	0.837	6	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){2|H<1>}	O(SC[5a]C[6a]O)	108.1097	1.069	4	108.0912	0.837	6	108.2627	1.665	52	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	O(SC[5a]C[6a]O)	107.7125	0.855	2	107.7125	0.731	2	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	107.6140	2.659	2	107.6140	7.069	2	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	108.2900	2.290	4	108.2900	5.243	4	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[5a]C[6a]O)	107.8150	1.201	2	107.8150	1.442	2	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	O(SC[5a]C[6a]O)	107.1680	1.332	2	107.1680	1.775	2	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	O(SC[5a]C[6a]O)	108.5700	1.751	2	108.5700	3.065	2	107.9228	2.510	14	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	N[5a,6]-3:C[5a]-3:S-4:	S-4:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(SC[5a]C[6a]O)	108.1155	3.483	2	108.1155	12.128	2	108.1155	12.128	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	N[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[5a]C[6a]O)	108.4437	0.912	4	108.4437	0.832	4	108.4437	0.832	4	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	O(SC[5a]NO)	107.2765	0.093	2	107.2765	0.009	2	107.2765	0.009	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO){1|H<1>,2|N<2>}	O(SC[5a]NO)	108.5400	0.788	6	108.5400	0.620	6	108.1084	0.835	10	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	O(SC[5a]NO)	108.0500	0.115	2	108.0500	0.013	2	108.1084	0.835	10	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	O(SC[5a]NO)	106.8720	0.467	2	106.8720	0.218	2	108.1084	0.835	10	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:O-1:O-1:	N[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	O(SC[5a]NO)	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	O(SC[5a]NO)	105.7475	3.754	2	105.7475	14.093	2	105.7475	14.093	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO)	O(SC[5a]N[5a]O)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO){1|H<1>}	O(SC[5a]N[5a]O)	108.8205	1.524	2	108.8205	2.322	2	108.8205	2.322	2	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	O(SC[5a]N[6]O)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	O(SC[5a]N[6]O)	107.8755	1.875	4	107.8755	3.517	4	107.8755	3.517	4	108.1664	1.423	264	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-2:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<2>}	O(SC[5a]CO)	107.8820	0.571	2	107.2963	2.138	4	107.2963	2.138	4	107.5207	2.225	22	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-2:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<3>}	O(SC[5a]CO)	106.7105	2.172	2	107.2963	2.138	4	107.2963	2.138	4	107.5207	2.225	22	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	O(SC[5a]CO)	107.9850	2.070	2	107.9850	4.287	2	107.5706	2.357	18	107.5207	2.225	22	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	O(SC[5a]CO)	107.4844	1.501	14	107.4844	2.252	14	107.5706	2.357	18	107.5207	2.225	22	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	O(SC[5a]CO)	107.7595	2.444	2	107.7595	5.975	2	107.5706	2.357	18	107.5207	2.225	22	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:2:4:	4:	C[5a]-3:B-4:O-1:O-1:	N[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(BC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO)	O(SC[5a]BO)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO){2|C<3>}	O(SC[5a]BO)	101.6265	1.421	2	101.6265	2.018	2	101.6265	2.018	2	106.3209	3.050	26	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	O(SC[5a]CO)	105.9775	3.044	2	105.9775	9.267	2	105.9775	9.267	2	106.3209	3.050	26	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	O(SC[5a]CO)	106.7188	0.829	18	106.7188	0.687	18	106.6882	0.629	20	106.3209	3.050	26	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:O-1:O-1:	N[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	O(SC[5a]CO)	106.4130	0.321	2	106.4130	0.103	2	106.6882	0.629	20	106.3209	3.050	26	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[5]-4:O-1:O-1:	N[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO)	O(SC[5a]C[5]O)	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO){2|C<3>}	O(SC[5a]C[5]O)	107.6850	1.509	2	107.6850	2.277	2	107.6850	2.277	2	106.3209	3.050	26	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	O(SC[5a]CO)	108.3885	2.155	4	108.3885	4.645	4	108.3885	4.645	4	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO){1|H<1>,4|C<3>}	O(SC[5a]CO)	108.2015	1.789	8	108.2015	3.199	8	108.2402	3.003	13	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO){1|H<1>,2|C<3>}	O(SC[5a]CO)	107.5140	0.000	1	107.5140	0.000	1	108.2402	3.003	13	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO){1|H<1>,3|C<3>}	O(SC[5a]CO)	107.6970	3.108	2	107.6970	9.662	2	108.2402	3.003	13	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO){1|H<1>,2|C<3>}	O(SC[5a]CO)	109.3015	0.770	2	109.3015	0.593	2	108.2402	3.003	13	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a]2)(CH3)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a]2)(CH3)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	O(SC[5a]CO)	108.4605	0.937	2	108.4605	0.878	2	108.4605	0.878	2	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(C[5a]C[5a]N[5a])(CH3)(O)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	O(SC[5a]CO)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	O(SC[5a]CO)	108.1813	0.965	4	108.1813	0.932	4	108.1813	0.932	4	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO)	O(SC[5a]C[5]O)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO){1|H<1>,2|C<3>}	O(SC[5a]C[5]O)	107.4960	1.399	2	107.4960	1.956	2	107.4960	1.956	2	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	863	0:SP3_SP2_SP2	S	C[5a]	O	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	O(SC[5a]C[6]O)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	O(SC[5a]C[6]O)	108.1472	1.155	16	108.1472	1.334	16	108.1472	1.334	16	108.1871	1.923	41	107.5462	2.738	488	107.5462	2.738	488
952	727	893	0:SP3_SP2_SP3	S	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:H-1:	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	O(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(OH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	O(SC[5a]OO)(H)	110.8020	0.000	1	110.8020	0.000	1	110.8020	0.000	1	110.8020	0.000	1	110.8020	0.000	1	110.8020	0.000	1
952	727	941	0:SP3_SP2_SP2	S	C[5a]	N	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:H-1:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	N(SC[5a]OO)(H)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	N(SC[5a]OO)(H)	107.0390	0.000	1	107.0390	0.000	1	107.3257	1.089	4	107.3257	1.089	4	107.4532	1.683	6	107.4532	1.683	6
952	727	941	0:SP3_SP2_SP2	S	C[5a]	N	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:H-1:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(SC[5a]OO)(H)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	N(SC[5a]OO)(H)	107.4580	0.000	1	107.4213	1.579	3	107.3257	1.089	4	107.3257	1.089	4	107.4532	1.683	6	107.4532	1.683	6
952	727	941	0:SP3_SP2_SP2	S	C[5a]	N	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:N-2:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:H-1:	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(SC[5a]OO)(H)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N(SC[5a]OO)(H)	107.4030	1.776	2	107.4213	1.579	3	107.3257	1.089	4	107.3257	1.089	4	107.4532	1.683	6	107.4532	1.683	6
952	727	941	0:SP3_SP2_SP2	S	C[5a]	N	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:N-2:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	C[6a]-3:S-4:	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	N(C[6a]C[6a]2)(SC[5a]OO)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	N(C[6a]C[6a]2)(SC[5a]OO)	109.2820	0.000	1	109.2820	0.000	1	109.2820	0.000	1	109.2820	0.000	1	107.4532	1.683	6	107.4532	1.683	6
952	727	941	0:SP3_SP2_SP2	S	C[5a]	N	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:N-2:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:H-1:	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N(SC[5a]OO)(H)	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N(SC[5a]OO)(H)	106.1340	0.000	1	106.1340	0.000	1	106.1340	0.000	1	106.1340	0.000	1	107.4532	1.683	6	107.4532	1.683	6
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	2:2:4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:H-1:H-1:	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N(SC[5a]OO)(H)2	107.8460	0.417	2	107.8460	0.174	2	107.8460	0.174	2	107.8460	0.174	2	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	2:2:4:	4:4:3:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	C-4:S-4:C-3:	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(CC[6a]HH)(SC[5a]OO)(COO)	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N(CC[6a]HH)(SC[5a]OO)(COO)	106.5200	0.000	1	106.5200	0.000	1	106.5200	0.000	1	106.5200	0.000	1	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	C[6a]-3:S-4:H-1:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	106.6740	0.617	2	106.6740	0.380	2	106.7553	0.210	3	106.7553	0.210	3	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	C[6a]-3:S-4:H-1:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	N(C[6a]C[6a]2)(SC[5a]OO)(H)	106.9180	0.000	1	106.9180	0.000	1	106.7553	0.210	3	106.7553	0.210	3	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	C[6a]-3:S-4:S-4:	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	N(C[6a]C[6a]2)(SC[5a]OO)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	N(C[6a]C[6a]2)(SC[5a]OO)2	104.4375	1.340	2	104.4375	1.796	2	104.4375	1.796	2	104.4375	1.796	2	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:C-3:H-1:	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO)	N(SC[5a]OO)(CNO)(H)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO){1|H<1>,2|N<2>}	N(SC[5a]OO)(CNO)(H)	105.0177	0.918	3	105.0177	0.842	3	104.9540	0.578	4	104.9540	0.578	4	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP2	S	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:C-3:H-1:	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N(SC[5a]OO)(CNO)(H)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N(SC[5a]OO)(CNO)(H)	104.7630	0.000	1	104.7630	0.000	1	104.9540	0.578	4	104.9540	0.578	4	105.9308	2.011	12	105.9308	2.011	12
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	2:2:4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:N[5a]-2:S-4:	C[6a]-3:S-4:H-1:	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO){1|C<3>,1|N<2>}	N(C[6a]C[6a]2)(SC[5a]OO)(H)	106.9530	0.000	1	106.9530	0.000	1	106.9530	0.000	1	106.9530	0.000	1	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	2:2:4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:H-1:H-1:	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N(SC[5a]OO)(H)2	107.4171	0.897	27	107.4171	0.805	27	107.4171	0.805	27	107.4171	0.805	27	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	2:2:4:	4:4:1:	C[5a]-3:N-3:O-1:O-1:	N[5a]-2:S[5a]-2:S-4:	S-4:S-4:H-1:	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N(SC[5a]OO)2(H)	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N(SC[5a]OO)2(H)	104.9725	0.926	2	104.9725	0.857	2	104.9725	0.857	2	104.9725	0.857	2	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	S-4:H-1:H-1:	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	N(SC[5a]OO)(H)2	S(C[5a]C[5a]S[5a])(NHH)(O)2	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	N(SC[5a]OO)(H)2	109.0220	1.915	3	109.0220	3.666	3	109.0220	3.666	3	109.0220	3.666	3	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:S[5a]-2:S-4:	C-4:S-4:H-1:	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	N(CC[6a]CH)(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NCH)(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	N(CC[6a]CH)(SC[5a]OO)(H)	108.9430	0.000	1	108.9430	0.000	1	108.9430	0.000	1	108.9430	0.000	1	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:H-1:H-1:	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N(SC[5a]OO)(H)2	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N(SC[5a]OO)(H)2	107.6330	0.000	1	107.6330	0.000	1	107.6330	0.000	1	108.0310	0.317	2	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	3:3:4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	N[5a,6a]-3:C[5a]-3:S-4:	S-4:H-1:H-1:	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	N(SC[5a]OO)(H)2	108.4290	0.000	1	108.4290	0.000	1	108.4290	0.000	1	108.0310	0.317	2	107.4934	1.460	37	107.4934	1.460	37
952	727	956	0:SP3_SP2_SP3	S	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	N(SC[5a]OO)(CH3)2	S(C[5a]C[5a]2)(NCC)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	N(SC[5a]OO)(CH3)2	108.0270	0.000	1	108.0270	0.000	1	108.0270	0.000	1	108.0270	0.000	1	107.4934	1.460	37	107.4934	1.460	37
952	762	762	0:SP3_SP2_SP2	S	C[6]	C[6]	3:3:1:1:	3:2:4:	3:2:4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	C[6]-3:C[6]-2:S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO)	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO){2|Br<1>,1|C<3>}	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO){2|Br<1>,1|C<3>}	102.8880	0.000	1	102.8880	0.000	1	102.8880	0.000	1	102.8880	0.000	1	104.6650	1.063	5	104.6650	1.063	5
952	762	762	0:SP3_SP2_SP2	S	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO)	C[6](C[6]C[6]H)2(SC[6]OO)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO){2|Br<1>,1|C<3>}	C[6](C[6]C[6]H)2(SC[6]OO){2|Br<1>,1|C<3>}	105.1345	0.093	2	105.1093	0.102	4	105.1093	0.102	4	105.1093	0.102	4	104.6650	1.063	5	104.6650	1.063	5
952	762	762	0:SP3_SP2_SP2	S	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO)	C[6](C[6]C[6]H)2(SC[6]OO)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO){2|Cl<1>,1|C<3>}	C[6](C[6]C[6]H)2(SC[6]OO){2|Cl<1>,1|C<3>}	105.0840	0.543	2	105.1093	0.102	4	105.1093	0.102	4	105.1093	0.102	4	104.6650	1.063	5	104.6650	1.063	5
952	762	818	0:SP3_SP2_SP2	S	C[6]	C[5]	3:3:1:1:	3:3:4:	4:4:4:	C[5]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C[5]-4:C[5]-4:S-4:	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6]OO)	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO){1|C<2>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6]OO){1|N<3>,4|C<3>}	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1
952	762	856	0:SP3_SP2_SP2	S	C[6]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO)	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO){3|C<3>,3|H<1>}	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1
952	762	856	0:SP3_SP2_SP3	S	C[6]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO)	N[6](C[6]C[6]HH)2(SC[6]OO)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO){1|C<3>,1|H<1>}	N[6](C[6]C[6]HH)2(SC[6]OO){1|H<1>,1|O<2>,3|C<4>}	107.3830	0.000	1	107.3830	0.000	1	107.3830	0.000	1	107.3830	0.000	1	106.7103	0.547	3	106.7103	0.547	3
952	762	856	0:SP3_SP2_SP3	S	C[6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO)	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	106.8300	0.000	1	106.8300	0.000	1	106.8300	0.000	1	106.8300	0.000	1	106.7103	0.547	3	106.7103	0.547	3
952	762	856	0:SP3_SP2_SP3	S	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C[6]-4:C[6]-4:S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO)	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO){1|C<3>}	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO){1|C<3>,1|H<1>,2|C<4>}	105.9180	0.000	1	105.9180	0.000	1	105.9180	0.000	1	105.9180	0.000	1	106.7103	0.547	3	106.7103	0.547	3
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	2:2:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6])2(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6])2(SO3){1|C<3>}	O(SC[6]OO)	106.8208	0.431	11	106.8208	0.186	11	106.8208	0.186	11	106.8208	0.186	11	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:2:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6,6a]H)(C[6]C[6])(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6,6a]H)(C[6]C[6])(SO3){1|H<1>,2|C<3>}	O(SC[6]OO)	106.2773	1.263	3	106.2773	1.594	3	106.2773	1.594	3	106.2773	1.594	3	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6,6a]C[6])(O)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6,6a]C[6])(O)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SO3){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	O(SC[6]OO)	106.9847	0.948	3	106.9847	0.898	3	106.9847	0.898	3	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]C)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]C)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	105.2680	0.585	6	105.2680	0.342	6	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]Cl)(C[6]C[6]O)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]Cl)(C[6]C[6]O)(SO3){1|Cl<1>,1|C<3>,1|O<1>}	O(SC[6]OO)	104.6188	1.831	6	104.6188	3.351	6	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]Cl)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]Cl)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	104.5393	0.637	3	104.5393	0.406	3	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]C[6]N)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]C[6]N)(SO3){1|H<1>,2|C<3>}	O(SC[6]OO)	106.4627	0.479	3	106.4627	0.229	3	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]C[6]O)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]C[6]O)(SO3){1|C<3>,2|N<3>}	O(SC[6]OO)	106.6183	0.412	3	106.6183	0.169	3	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	105.2170	0.557	3	105.7770	0.188	24	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3){1|Co<6>,1|C<3>,1|H<1>}	O(SC[6]OO)	105.8223	0.352	9	105.7770	0.188	24	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3){1|Ni<6>,1|C<3>,1|H<1>}	O(SC[6]OO)	105.8829	0.383	12	105.7770	0.188	24	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)2(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)2(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	106.0037	0.751	3	105.3548	1.583	6	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)2(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]H)2(SO3){1|N<3>,2|H<1>}	O(SC[6]OO)	104.7060	1.459	3	105.3548	1.583	6	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]N)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]N)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	105.2917	0.390	4	105.2917	0.152	4	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]N)2(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]N)2(SO3){1|C<4>,2|H<1>}	O(SC[6]OO)	104.2043	2.122	3	104.2043	4.501	3	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]O)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	C[6](C[6]C[6]O)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	105.1540	0.530	3	105.1540	0.281	3	105.4459	1.066	61	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:O-1:O-1:O-1:	C[6]-3:N[6]-3:S-4:	S-4:	S(C[6]C[6]N[6])(O)3	C[6](C[6]C[6]C)(N[6]C[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]N[6])(O)3	C[6](C[6]C[6]C)(N[6]C[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	104.0573	1.634	6	104.0573	2.669	6	104.0573	2.669	6	105.3928	1.414	70	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	2:2:4:	4:	C[6]-3:C-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(CN)(O)2	C[6](C[6]C[6])2(SCOO)	O(SC[6]CO)	S(C[6]C[6]2)(CN)(O)2	C[6](C[6]C[6])2(SCOO){1|C<3>}	O(SC[6]CO)	107.9770	1.049	2	107.9770	1.101	2	107.9770	1.101	2	109.0198	2.555	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	2:2:4:	4:	C[6]-3:N-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(NS)(O)2	C[6](C[6]C[6])2(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NS)(O)2	C[6](C[6]C[6])2(SNOO){1|C<3>}	O(SC[6]NO)	107.6405	1.415	2	107.6405	2.002	2	107.6405	2.002	2	109.0198	2.555	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	2:2:4:	4:	C[6]-3:O-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6])2(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6])2(SO3){1|C<3>}	O(SC[6]OO)	110.2308	0.989	4	110.2308	0.979	4	110.2308	0.979	4	109.0198	2.555	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	3:3:4:	4:	C[6]-3:N-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO){1|C<3>,2|H<1>}	O(SC[6]NO)	105.6435	0.458	4	105.6435	0.210	4	106.0025	0.481	6	106.4441	0.690	10	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	3:3:4:	4:	C[6]-3:N-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NI)(O)2	C[6](C[6]C[6]H)2(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NI)(O)2	C[6](C[6]C[6]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6]NO)	106.7205	0.480	2	106.7205	0.231	2	106.0025	0.481	6	106.4441	0.690	10	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	3:3:4:	4:	C[6]-3:O-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3)	O(SC[6]OO)	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)	107.1065	0.541	4	107.1065	0.293	4	107.1065	0.293	4	106.4441	0.690	10	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	2:2:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6])2(SN[5]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6])2(SN[5]OO){1|C<3>}	O(SC[6]N[5]O)	108.8439	0.800	8	108.8439	0.640	8	108.8439	0.640	8	108.8439	0.640	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO)	O(SC[6]2O)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[6]OO){2|Br<1>,1|C<3>}	O(SC[6]2O)	108.3050	0.923	2	108.3050	0.853	2	108.3050	0.853	2	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO){1|C<3>,2|H<1>}	O(SC[6]NO)	107.0890	1.138	2	107.0890	1.296	2	107.3167	0.553	4	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(NC[6a]C)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NC[6a]C)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO){1|C<3>,2|H<1>}	O(SC[6]NO)	107.5445	0.392	2	107.5445	0.154	2	107.3167	0.553	4	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[5]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6]N[5]O)	107.2610	0.216	2	107.2610	0.047	2	107.2610	0.047	2	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO){1|C<3>,1|H<1>}	O(SC[6]N[6]O)	107.9200	0.182	2	108.1930	1.147	4	108.1930	1.147	4	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:2:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6]N[6]O)	108.4660	1.764	2	108.1930	1.147	4	108.1930	1.147	4	107.7643	0.784	12	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO)	O(SC[5]C[6]O)	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO){1|C<2>,2|H<1>}	O(SC[5]C[6]O)	107.1495	0.134	2	107.1495	0.018	2	107.1495	0.018	2	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO)	O(SC[6]2O)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO){2|Br<1>,1|C<3>}	O(SC[6]2O)	108.0414	1.311	8	108.0730	1.408	16	108.0730	1.408	16	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO)	O(SC[6]2O)	S(C[6]C[6]2)2(O)2	C[6](C[6]C[6]H)2(SC[6]OO){2|Cl<1>,1|C<3>}	O(SC[6]2O)	108.1046	1.138	8	108.0730	1.408	16	108.0730	1.408	16	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]C[6]O)	108.2360	1.879	2	108.2360	3.532	2	108.2360	3.532	2	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6]NO)	108.4070	3.111	2	108.4070	9.680	2	108.1815	2.971	8	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6]NO)	107.2675	0.410	4	107.2675	0.168	4	108.1815	2.971	8	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NCN)(O)2	C[6](C[6]C[6]H)2(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NCN)(O)2	C[6](C[6]C[6]H)2(SNOO){1|C<3>,2|H<1>}	O(SC[6]NO)	109.7840	1.426	2	109.7840	2.032	2	108.1815	2.971	8	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6]H)2(SN[5]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	C[6](C[6]C[6]H)2(SN[5]OO){1|C<3>,2|H<1>}	O(SC[6]N[5]O)	108.0607	1.168	4	108.0607	1.364	4	108.0607	1.364	4	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO){1|C<3>,2|H<1>}	O(SC[6]N[6]O)	108.4015	0.590	2	108.1792	0.316	4	108.1792	0.316	4	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SN[6]OO){1|C<3>}	O(SC[6]N[6]O)	107.9570	0.635	2	108.1792	0.316	4	108.1792	0.316	4	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[5,6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[5,6]H)(C[6]C[6]O)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]C[6]O)	108.0050	2.000	2	108.0050	3.999	2	108.0909	0.719	31	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,2|O<2>}	O(SC[6a]C[6]O)	108.6410	2.386	2	108.6410	5.692	2	108.0909	0.719	31	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){6|C<3>}	O(SC[6a]C[6]O)	108.6520	0.000	1	108.6520	0.000	1	108.0909	0.719	31	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6a]C[6]O)	107.8062	1.383	4	107.8062	1.913	4	108.0909	0.719	31	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.0750	0.482	22	108.0750	0.232	22	108.0909	0.719	31	108.0771	1.121	67	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:2:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:S-4:N[6]-2:	S-4:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]H)(SC[6a]OO)(N[6]C[6])	O(SC[6a]C[6]O)	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6](C[6]N[6]H)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|H<1>,1|O<1>}	O(SC[6a]C[6]O)	108.1225	0.845	2	108.1225	0.714	2	108.1225	0.714	2	108.1225	0.714	2	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[3]C[6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[3]C[6])(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,5|C<4>}	O(SC[6a]C[6]O)	109.8025	2.872	2	109.8025	8.246	2	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.7745	2.801	2	108.7745	7.845	2	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	O(SC[6a]C[6]O)	107.5880	2.585	2	107.5880	6.683	2	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]C[6]O)	108.3657	3.010	4	108.1610	7.888	6	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	O(SC[6a]C[6]O)	107.7515	3.429	2	108.1610	7.888	6	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]C[6]O)	108.3370	4.378	2	108.3370	19.170	2	108.4264	6.712	14	108.4264	6.712	14	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6])(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]C[6]O)	108.7950	3.255	4	108.7950	10.596	4	108.7950	10.596	4	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[3,6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[3,6]H)(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	108.6705	0.409	2	108.6705	0.168	2	108.7097	6.462	10	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6])(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]C[6]O)	108.7195	2.878	8	108.7195	8.284	8	108.7097	6.462	10	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]O)(SC[6a]OO){3|C<4>,4|C<3>}	O(SC[6a]C[6]O)	108.9330	0.431	2	108.9330	0.186	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]C[6]O)	108.7040	0.773	4	108.7040	0.598	4	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO){2|C<3>}	O(SC[6a]C[6]O)	108.3725	1.166	2	108.3725	1.360	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,3|C<4>}	O(SC[6a]C[6]O)	109.1405	3.193	2	109.1405	10.193	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]C[6]O)	108.5715	0.658	2	108.0708	0.576	4	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]C[6]O)	107.5700	0.539	2	108.0708	0.576	4	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]C)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]C)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	O(SC[6a]C[6]O)	110.8330	3.770	2	110.8330	14.215	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]C)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]C)(SC[6a]OO){1|Cl<1>,1|C<3>}	O(SC[6a]C[6]O)	108.9085	3.385	2	108.9085	11.458	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(SC[6a]OO){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]C[6]O)	106.9240	0.525	2	106.9240	0.275	2	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO){4|C<3>}	O(SC[6a]C[6]O)	107.7502	0.703	8	107.7502	0.494	8	108.4044	2.490	28	108.5143	3.859	42	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(CC[6a]CN)(O)2	C[6](C[6]C[6]H)2(SCOO)	O(SC[6]CO)	S(C[6]C[6]2)(CC[6a]CN)(O)2	C[6](C[6]C[6]H)2(SCOO){1|C<3>,2|H<1>}	O(SC[6]CO)	107.9180	0.346	2	107.9180	0.120	2	109.6103	9.359	4	108.8137	6.774	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(CF3)(O)2	C[6](C[6]C[6]O)(C[6]C[6]P)(SCOO)	O(SC[6]CO)	S(C[6]C[6]2)(CF3)(O)2	C[6](C[6]C[6]O)(C[6]C[6]P)(SCOO){1|C<3>,2|H<1>}	O(SC[6]CO)	111.3025	4.062	2	111.3025	16.503	2	109.6103	9.359	4	108.8137	6.774	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:O-1:O-1:	C[6]-3:N[6]-3:S-4:	S-4:	S(C[6]C[6]N[6])(CCHH)(O)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]O)(SCOO)	O(SC[6]CO)	S(C[6]C[6]N[6])(CCHH)(O)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]O)(SCOO){1|O<1>,4|C<3>}	O(SC[6]CO)	106.8755	0.104	2	106.8755	0.011	2	106.8755	0.011	2	108.8137	6.774	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:N-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(NCuCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO)	O(SC[6]NO)	S(C[6]C[6]2)(NCuCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6]NO)	109.1590	3.007	2	109.1590	9.040	2	109.1590	9.040	2	108.8137	6.774	8	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	3:4:1:1:	3:4:4:	4:	C[6]-3:C-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6]C[6]2)(CH3)(O)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SCOO)	O(SC[6]CO)	S(C[6]C[6]2)(CH3)(O)2	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	O(SC[6]CO)	108.5345	1.757	2	108.5345	3.088	2	108.5345	3.088	2	108.5345	3.088	2	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	4:3:1:1:	3:2:4:	4:	C[5]-4:C[6]-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[5]OO)	O(SC[5]C[6]O)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SC[5]OO){1|C<3>,2|H<1>}	O(SC[5]C[6]O)	108.8195	0.438	2	108.8195	0.192	2	108.8195	0.192	2	108.8195	0.192	2	107.3832	3.739	261	107.3832	3.739	261
952	762	863	0:SP3_SP2_SP2	S	C[6]	O	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO)	O(SC[5]C[6]O)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[6](C[6]C[6]H)2(SC[5]OO){1|C<3>,1|H<1>}	O(SC[5]C[6]O)	108.4710	0.426	2	108.4710	0.181	2	108.4710	0.181	2	108.4710	0.181	2	107.3832	3.739	261	107.3832	3.739	261
952	762	893	0:SP3_SP2_SP2	S	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:C-3:	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3)	O(SC[6]OO)(CCN)	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6]H)(C[6]N[6]H)(SO3){1|C<3>,2|H<1>}	O(SC[6]OO)(CCN)	107.9780	0.000	2	107.9780	0.000	2	107.9780	0.000	2	107.9780	0.000	2	107.9780	0.000	2	107.9780	0.000	2
952	762	893	0:SP3_SP2_SP3	S	C[6]	O	3:2:1:1:	2:2:4:	4:2:	C[6]-3:O-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:C-2:	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6])2(SO3)	O(SC[6]OO)(CC[5])	S(C[6]C[6]2)(OC)(O)2	C[6](C[6]C[6])2(SO3){1|C<3>}	O(SC[6]OO)(CC[5])	102.5655	0.069	2	102.5655	0.005	2	102.5655	0.005	2	102.5655	0.005	2	102.5655	0.005	2	102.5655	0.005	2
952	762	941	0:SP3_SP2_SP2	S	C[6]	N	3:2:1:1:	2:2:4:	4:4:	C[6]-3:N-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:S-4:	S(C[6]C[6]2)(NS)(O)2	C[6](C[6]C[6])2(SNOO)	N(SC[6a]OO)(SC[6]OO)	S(C[6]C[6]2)(NS)(O)2	C[6](C[6]C[6])2(SNOO){1|C<3>}	N(SC[6a]OO)(SC[6]OO)	105.6570	0.000	1	105.6570	0.000	1	105.6570	0.000	1	105.6570	0.000	1	105.4960	0.726	4	105.4960	0.726	4
952	762	941	0:SP3_SP2_SP2	S	C[6]	N	3:2:1:1:	3:3:4:	4:2:	C[6]-3:N-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:I-2:	S(C[6]C[6]2)(NI)(O)2	C[6](C[6]C[6]H)2(SNOO)	N(SC[6]OO)(IC[6a])	S(C[6]C[6]2)(NI)(O)2	C[6](C[6]C[6]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6]OO)(IC[6a])	106.0280	0.000	1	106.0280	0.000	1	106.0280	0.000	1	106.0280	0.000	1	105.4960	0.726	4	105.4960	0.726	4
952	762	941	0:SP3_SP2_SP2	S	C[6]	N	3:2:1:1:	3:3:4:	4:3:	C[6]-3:N-2:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:C-3:	S(C[6]C[6]2)(NC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO)	N(SC[6]OO)(CNO)	S(C[6]C[6]2)(NC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO){1|C<3>,2|H<1>}	N(SC[6]OO)(CNO)	105.1495	1.276	2	105.1495	1.629	2	105.1495	1.629	2	105.1495	1.629	2	105.4960	0.726	4	105.4960	0.726	4
952	762	956	0:SP3_SP2_SP2	S	C[6]	N	3:3:1:1:	3:2:4:	3:4:3:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	C[6a]-3:S-4:C-3:	S(C[6]C[6]2)(NC[6a]C)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO)	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	S(C[6]C[6]2)(NC[6a]C)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	106.2913	1.531	3	106.2913	1.531	3
952	762	956	0:SP3_SP2_SP2	S	C[6]	N	3:3:1:1:	3:3:4:	4:3:2:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:C-3:N-2:	S(C[6]C[6]2)(NCN)(O)2	C[6](C[6]C[6]H)2(SNOO)	N(SC[6]OO)(CC[6a]O)(NH)	S(C[6]C[6]2)(NCN)(O)2	C[6](C[6]C[6]H)2(SNOO){1|C<3>,2|H<1>}	N(SC[6]OO)(CC[6a]O)(NH)	105.3060	0.000	1	105.3060	0.000	1	105.3060	0.000	1	105.3060	0.000	1	106.2913	1.531	3	106.2913	1.531	3
952	762	956	0:SP3_SP2_SP2	S	C[6]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	C-4:C-4:S-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6]O)(SNOO){1|C<3>,1|C<4>,1|S<4>}	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	105.8880	0.000	1	105.8880	0.000	1	105.8880	0.000	1	105.8880	0.000	1	106.2913	1.531	3	106.2913	1.531	3
952	762	956	0:SP3_SP2_SP3	S	C[6]	N	3:3:1:1:	3:2:4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-2:S-4:	S-4:C-4:C-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO)	N(SC[6]OO)(CCCH)(CCHO)	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]H)(C[6]C[6])(SNOO){1|C<3>,2|H<1>}	N(SC[6]OO)(CCCH)(CCHO)	106.9180	0.000	1	106.9180	0.000	1	106.9180	0.000	1	106.9180	0.000	1	107.5263	0.516	3	107.5263	0.516	3
952	762	956	0:SP3_SP2_SP3	S	C[6]	N	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:C-4:C-4:	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO)	N(SC[6]OO)(CH3)2	S(C[6]C[6]2)(NCC)(O)2	C[6](C[6]C[6]N)(C[6]N[6]H)(SNOO){1|C<3>,1|C<4>,1|H<1>}	N(SC[6]OO)(CH3)2	107.8305	0.691	2	107.8305	0.477	2	107.8305	0.477	2	107.8305	0.477	2	107.5263	0.516	3	107.5263	0.516	3
952	762	983	0:SP3_SP1_SP2	S	C[6]	C	3:2:1:1:	2:2:4:	4:2:	C[6]-3:C-2:O-1:O-1:	C[6]-2:C[6]-2:S-4:	S-4:N-2:	S(C[6]C[6]2)(CN)(O)2	C[6](C[6]C[6])2(SCOO)	C(SC[6]OO)(NC)	S(C[6]C[6]2)(CN)(O)2	C[6](C[6]C[6])2(SCOO){1|C<3>}	C(SC[6]OO)(NC)	104.9510	0.000	1	104.9510	0.000	1	104.9510	0.000	1	104.9510	0.000	1	104.9510	0.000	1	104.9510	0.000	1
952	790	830	0:SP3_SP-NON_SP-NON	S	Cl	F	1:1:1:1:	4:	4:	Cl-1:F-1:O-1:O-1:	S-4:	S-4:	S(Cl)(F)(O)2	Cl(SFOO)	F(SClOO)	S(Cl)(F)(O)2	Cl(SFOO)	F(SClOO)	100.6620	4.168	2	100.6620	17.369	2	100.6620	17.369	2	100.6620	17.369	2	100.6620	17.369	2	100.6620	17.369	2
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	1:1:1:1:	4:	4:	Cl-1:F-1:O-1:O-1:	S-4:	S-4:	S(Cl)(F)(O)2	Cl(SFOO)	O(SClFO)	S(Cl)(F)(O)2	Cl(SFOO)	O(SClFO)	109.1415	0.962	4	109.1415	0.926	4	109.1415	0.926	4	109.1415	0.926	4	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	2:1:1:1:	4:	4:	O-2:Cl-1:O-1:O-1:	S-4:	S-4:	S(OC[6])(Cl)(O)2	Cl(SO3)	O(SClOO)	S(OC[6])(Cl)(O)2	Cl(SO3)	O(SClOO)	106.5185	0.525	2	106.5185	0.276	2	106.5185	0.276	2	106.5185	0.276	2	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	3:1:1:1:	4:	4:	C[5a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(Cl)(O)2	Cl(SC[5a]OO)	O(SC[5a]ClO)	S(C[5a]N[5a]S[5a])(Cl)(O)2	Cl(SC[5a]OO)	O(SC[5a]ClO)	107.1650	0.802	2	107.1650	0.643	2	107.1650	0.643	2	106.2397	1.030	20	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	3:1:1:1:	4:	4:	C[6a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	Cl(SC[6a]OO)	O(SC[6a]ClO)	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	Cl(SC[6a]OO)	O(SC[6a]ClO)	106.4890	2.304	2	106.4890	5.307	2	105.9063	1.006	14	106.2397	1.030	20	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	3:1:1:1:	4:	4:	C[6a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	Cl(SC[6a]OO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	Cl(SC[6a]OO)	O(SC[6a]ClO)	105.8092	0.797	12	105.8092	0.635	12	105.9063	1.006	14	106.2397	1.030	20	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	3:1:1:1:	4:	4:	N-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(NCH)(Cl)(O)2	Cl(SNOO)	O(SClNO)	S(NCH)(Cl)(O)2	Cl(SNOO)	O(SClNO)	107.2570	0.016	2	107.2570	0.000	2	107.2570	0.000	2	106.2397	1.030	20	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	3:1:1:1:	4:	4:	N[4]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]2)(Cl)(O)2	Cl(SN[4]OO)	O(SN[4]ClO)	S(N[4]C[4]2)(Cl)(O)2	Cl(SN[4]OO)	O(SN[4]ClO)	106.6305	0.443	2	106.6305	0.197	2	106.6305	0.197	2	106.2397	1.030	20	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	4:1:1:1:	4:	4:	C-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(CCFF)(Cl)(O)2	Cl(SCOO)	O(SClCO)	S(CCFF)(Cl)(O)2	Cl(SCOO)	O(SClCO)	109.0120	0.805	4	109.0120	0.648	4	109.0120	0.648	4	106.8295	3.318	14	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	4:1:1:1:	4:	4:	C[4]-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,5]C[4]H)(Cl)(O)2	Cl(SC[4]OO)	O(SC[4]ClO)	S(C[4]C[4,5]C[4]H)(Cl)(O)2	Cl(SC[4]OO)	O(SC[4]ClO)	107.8180	0.016	2	107.8180	0.000	2	107.8180	0.000	2	106.8295	3.318	14	106.7502	2.411	40	106.7502	2.411	40
952	790	863	0:SP3_SP-NON_SP2	S	Cl	O	4:1:1:1:	4:	4:	C[5]-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(Cl)(O)2	Cl(SC[5]OO)	O(SC[5]ClO)	S(C[5]C[5]2Fe)(Cl)(O)2	Cl(SC[5]OO)	O(SC[5]ClO)	105.4911	0.914	8	105.4911	0.835	8	105.4911	0.835	8	106.8295	3.318	14	106.7502	2.411	40	106.7502	2.411	40
952	790	893	0:SP3_SP-NON_SP3	S	Cl	O	2:1:1:1:	4:	4:4:	O-2:Cl-1:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(Cl)(O)2	Cl(SO3)	O(C[6]C[6]2H)(SClOO)	S(OC[6])(Cl)(O)2	Cl(SO3)	O(C[6]C[6]2H)(SClOO)	101.5220	0.000	1	101.5220	0.000	1	101.5220	0.000	1	101.5220	0.000	1	101.5220	0.000	1	101.5220	0.000	1
952	790	956	0:SP3_SP-NON_SP2	S	Cl	N	3:1:1:1:	4:	3:4:1:	N-3:Cl-1:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(NCH)(Cl)(O)2	Cl(SNOO)	N(CC[6a]N)(SClOO)(H)	S(NCH)(Cl)(O)2	Cl(SNOO)	N(CC[6a]N)(SClOO)(H)	102.7410	0.000	1	102.7410	0.000	1	102.7410	0.000	1	102.7410	0.000	1	102.7410	0.000	1	102.7410	0.000	1
952	813	813	0:SP3_SP2_SP2	S	N[5a]	N[5a]	3:3:1:1:	3:2:4:	3:2:4:	N[5a]-3:N[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6a]N[5a])2(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO)	S(N[5a]C[5a,6a]N[5a])2(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO){1|H<1>,2|C<3>}	103.9350	0.000	1	103.9350	0.000	1	103.9350	0.000	1	103.9350	0.000	1	104.2380	0.184	2	104.2380	0.184	2
952	813	813	0:SP3_SP2_SP2	S	N[5a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	104.5410	0.000	1	104.5410	0.000	1	104.5410	0.000	1	104.5410	0.000	1	104.2380	0.184	2	104.2380	0.184	2
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:2:1:1:	3:2:4:	4:	N[5a]-3:N-2:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO){1|H<1>,2|C<3>}	O(SN[5a]NO)	106.3970	0.662	2	106.3970	0.438	2	106.3970	0.438	2	106.3970	0.438	2	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:2:1:1:	3:3:4:	4:	N[5a]-3:N-2:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO){1|H<1>}	O(SN[5a]NO)	106.9800	1.797	2	106.9800	3.231	2	106.9800	3.231	2	106.9800	3.231	2	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO)	O(SC[5a]N[5a]O)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO){1|C<4>,1|H<1>}	O(SC[5a]N[5a]O)	107.6885	0.616	2	107.6885	0.379	2	107.6885	0.379	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	105.7180	1.901	2	105.7180	3.613	2	105.7180	3.613	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){2|H<1>}	O(SC[6a]N[5a]O)	105.8300	1.063	2	105.8300	1.131	2	105.8300	1.131	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[5a]O)	105.9835	0.646	2	105.9835	0.417	2	105.9835	0.417	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[5a]O)	104.8510	0.684	2	104.7713	1.817	4	104.8083	1.434	6	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	104.6915	2.227	2	104.7713	1.817	4	104.8083	1.434	6	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	104.8825	1.305	2	104.8825	1.702	2	104.8083	1.434	6	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:O[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]N[5a]O)	103.5925	1.831	2	103.5925	3.351	2	103.5925	3.351	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	O(SC[6a]N[5a]O)	105.7850	1.960	2	105.7850	3.842	2	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	105.3415	0.647	2	105.3023	0.678	6	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5a]O)	105.7695	0.407	2	105.3023	0.678	6	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|H<1>,1|O<2>}	O(SC[6a]N[5a]O)	104.7960	1.362	2	105.3023	0.678	6	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[5a]O)	106.0475	0.494	2	106.0475	0.244	2	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5a]O)	105.1815	0.678	2	105.1815	0.460	2	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	O(SC[6a]N[5a]O)	104.6240	1.070	6	104.6240	1.144	6	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<2>,1|H<1>}	O(SC[6a]N[5a]O)	104.3660	0.451	2	105.8454	1.751	8	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	106.0782	1.037	4	105.8454	1.751	8	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|N<3>}	O(SC[6a]N[5a]O)	106.8590	1.475	2	105.8454	1.751	8	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	O(SC[6a]N[5a]O)	104.1675	1.073	4	104.1675	1.151	4	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	O(SC[6a]N[5a]O)	104.5780	1.642	2	104.5780	2.696	2	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	O(SC[6a]N[5a]O)	105.2700	1.943	2	105.2700	3.776	2	105.1975	1.466	34	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:N[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])2(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO)	O(SN[5a]2O)	S(N[5a]C[5a,6a]N[5a])2(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO){1|H<1>,2|C<3>}	O(SN[5a]2O)	106.7235	0.383	2	106.7235	0.146	2	106.7235	0.146	2	105.3199	1.755	52	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO){1|H<1>}	O(SC[6a]N[5a]O)	106.0610	0.570	2	106.0610	0.325	2	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	O(SC[6a]N[5a]O)	105.9822	0.464	6	105.9822	0.215	6	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5a]O)	105.6770	0.037	2	105.7170	0.714	4	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	O(SC[6a]N[5a]O)	105.7570	1.461	2	105.7170	0.714	4	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5a]O)	105.5130	0.117	2	105.5130	0.014	2	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	O(SC[6a]N[5a]O)	105.3440	1.154	8	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	105.4885	3.381	2	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|S<2>}	O(SC[6a]N[5a]O)	106.0720	2.243	2	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5a]O)	106.4640	1.409	2	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Se<2>,1|C<3>}	O(SC[6a]N[5a]O)	105.3860	1.653	2	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5a]O)	106.3643	1.904	10	105.8929	2.773	26	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|Br<1>}	O(SC[6a]N[5a]O)	106.4465	0.111	2	106.4543	0.236	4	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5a]O)	106.4620	0.834	2	106.4543	0.236	4	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.7613	1.939	4	105.7170	2.942	6	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5a]O)	105.6285	1.846	2	105.7170	2.942	6	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.6660	0.202	2	106.6660	0.041	2	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO){2|H<1>}	O(SC[6a]N[5a]O)	105.6590	0.071	2	105.6590	0.005	2	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	105.6065	0.535	2	105.4949	0.202	10	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|N<3>}	O(SC[6a]N[5a]O)	105.0710	0.339	2	105.4949	0.202	10	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|H<1>,1|S<4>}	O(SC[6a]N[5a]O)	105.1385	0.094	2	105.4949	0.202	10	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|C<4>}	O(SC[6a]N[5a]O)	105.5800	0.127	2	105.4949	0.202	10	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|H<1>}	O(SC[6a]N[5a]O)	106.0785	0.248	2	105.4949	0.202	10	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	O(SC[6a]N[5a]O)	106.6873	0.610	4	106.6873	0.372	4	105.9058	1.472	68	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<4>}	O(SC[6a]N[5a]O)	106.5770	0.294	2	106.5770	0.087	2	106.5770	0.087	2	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5a]O)	105.9375	0.831	2	105.9375	0.690	2	105.6220	1.014	4	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.3065	1.398	2	105.3065	1.954	2	105.6220	1.014	4	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[5a]O)	105.9785	0.367	2	105.9785	0.135	2	105.9785	0.135	2	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	106.7255	2.034	2	106.7255	4.139	2	105.8734	3.435	8	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	O(SC[6a]N[5a]O)	105.6070	1.148	2	105.5893	3.595	6	105.8734	3.435	8	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|O<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.8200	3.654	2	105.5893	3.595	6	105.8734	3.435	8	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	105.3410	1.752	2	105.5893	3.595	6	105.8734	3.435	8	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(SC[6a]N[5a]O)	105.8225	0.302	2	105.6574	0.050	5	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,6|C<3>}	O(SC[6a]N[5a]O)	105.5780	0.113	2	105.6574	0.050	5	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	105.4860	0.000	1	105.6574	0.050	5	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5a]O)	106.0200	0.973	2	106.0200	0.947	2	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[5a]O)	105.7140	0.506	2	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[5a]O)	105.6582	0.230	4	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]N[5a]O)	105.8935	0.247	2	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,3|C<3>,3|C<4>}	O(SC[6a]N[5a]O)	106.7025	1.111	2	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5a]O)	105.9097	0.464	12	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	105.7513	0.766	6	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[5a]O)	105.6230	0.366	2	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){3|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.1880	0.962	2	105.8843	0.326	32	105.8622	0.304	39	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.2605	0.101	2	106.6448	1.126	10	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	106.8022	0.953	6	106.6448	1.126	10	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.5570	2.264	2	106.6448	1.126	10	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[5a]O)	106.2430	0.439	4	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.6280	1.908	2	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|N<3>,3|C<3>,3|H<1>}	O(SC[6a]N[5a]O)	106.0530	0.574	2	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	106.4295	0.562	2	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5a]O)	106.4374	0.709	10	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5a]O)	106.1875	0.490	2	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.5210	0.320	2	106.2910	0.483	24	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	105.5957	0.922	4	105.5957	0.850	4	106.3109	0.729	38	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5a]O)	106.3240	0.910	6	106.3240	0.829	6	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]N[5a]O)	105.9655	0.404	2	106.3227	0.955	8	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.4418	1.112	6	106.3227	0.955	8	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.5190	0.844	2	106.4548	0.154	60	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.2870	0.197	2	106.4548	0.154	60	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.4585	0.388	56	106.4548	0.154	60	106.4299	0.275	74	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.5035	2.485	2	106.5035	6.178	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.5105	1.388	2	106.5105	1.927	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.6420	0.946	2	105.6420	0.895	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	105.7340	1.759	2	105.7340	3.095	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[5a]O)	107.3660	2.818	4	107.3660	7.943	4	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5a]O)	106.6788	1.472	4	106.6788	2.166	4	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.3114	0.559	16	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.5688	0.639	12	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.5614	0.645	46	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.6930	1.739	2	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	O(SC[6a]N[5a]O)	106.1006	0.525	14	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.4822	0.691	72	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	106.3638	0.933	22	106.3867	0.536	184	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5a]O)	106.6840	1.525	2	106.6840	2.324	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5a]O)	107.1581	1.027	8	107.1581	1.056	8	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.8385	1.774	2	106.8612	1.342	6	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.8725	1.089	4	106.8612	1.342	6	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.5217	1.009	6	106.3157	0.687	14	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.5675	0.902	2	106.3157	0.687	14	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5a]O)	105.9692	0.819	4	106.3157	0.687	14	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.1390	0.308	2	106.3157	0.687	14	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	O(SC[6a]N[5a]O)	106.4980	3.217	2	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	O(SC[6a]N[5a]O)	105.6565	0.593	2	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.8878	0.933	44	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[5a]O)	105.5228	1.043	4	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	105.8854	0.880	34	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	105.6009	0.663	8	105.8551	0.881	94	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.9500	0.990	2	105.9500	0.980	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	O(SC[6a]N[5a]O)	106.1450	0.718	2	106.1450	0.516	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.8980	1.083	2	105.8980	1.174	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.8132	0.954	4	105.8132	0.911	4	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.1097	0.588	3	105.1097	0.346	3	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.5555	0.361	4	105.5555	0.131	4	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	106.0245	1.097	2	106.0245	1.203	2	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.4927	2.047	6	105.8219	4.581	10	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	O(SC[6a]N[5a]O)	106.3158	2.493	4	105.8219	4.581	10	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5a]O)	105.7237	0.950	4	105.7237	0.903	4	106.2203	0.966	357	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	O(SC[6a]N[5a]O)	104.6245	0.359	2	104.6245	0.129	2	104.6245	0.129	2	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	O(SN[5a]NO)	104.7475	1.119	6	104.7475	1.252	6	104.7475	1.252	6	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	O(SN[5a]NO)	107.1955	3.748	2	107.1955	14.050	2	107.1955	14.050	2	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	O(SN[5a]NO)	103.8205	2.883	2	103.8205	8.311	2	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	O(SN[5a]NO)	104.8043	0.852	20	104.7741	0.619	34	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	O(SN[5a]NO)	104.7309	0.713	14	104.7741	0.619	34	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO){1|C<3>}	O(SN[5a]NO)	104.5155	2.317	2	104.5155	5.369	2	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	O(SN[5a]NO)	105.1915	2.151	8	105.1915	4.627	8	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO){1|H<1>}	O(SN[5a]NO)	104.2020	3.883	2	104.2020	15.081	2	104.7693	1.821	48	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	O(SN[5a]2O)	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	O(SN[5a]2O)	106.6958	0.220	4	106.6958	0.048	4	106.6958	0.048	4	106.0687	1.163	654	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:2:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO){1|H<1>,2|C<3>}	O(SN[5a]CO)	105.3355	0.296	2	105.3355	0.088	2	105.3355	0.088	2	105.6670	0.301	4	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:2:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(CH3)(O)2	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a]N[5a])(CH3)(O)2	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO){2|C<4>}	O(SN[5a]CO)	105.9985	0.613	2	105.9985	0.376	2	105.9985	0.376	2	105.6670	0.301	4	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(SN[5a]CO)	106.3605	0.713	2	106.3605	0.509	2	106.8343	0.514	10	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(SN[5a]CO)	106.8293	0.614	4	106.9527	0.508	8	106.8343	0.514	10	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,3|C<3>,3|H<1>}	O(SN[5a]CO)	107.2030	0.523	2	106.9527	0.508	8	106.8343	0.514	10	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(SN[5a]CO)	106.9495	1.402	2	106.9527	0.508	8	106.8343	0.514	10	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO){1|H<1>,4|C<3>}	O(SN[5a]CO)	107.4690	0.532	2	107.4690	0.283	2	107.2597	0.158	6	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	O(SN[5a]CO)	107.1550	0.354	4	107.1550	0.125	4	107.2597	0.158	6	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	O(SN[5a]CO)	106.6665	1.455	2	106.6665	2.116	2	106.8715	0.679	16	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO){1|H<1>,3|C<3>}	O(SN[5a]CO)	107.0060	0.481	2	107.0060	0.231	2	106.8715	0.679	16	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	O(SN[5a]CO)	107.3388	0.593	6	107.3388	0.351	6	106.8715	0.679	16	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO){1|H<1>,1|N<3>,2|C<3>}	O(SN[5a]CO)	105.5830	1.113	2	105.5830	1.239	2	106.8715	0.679	16	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	O(SN[5a]CO)	106.8500	0.176	4	106.8500	0.031	4	106.8715	0.679	16	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(CF3)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a]2)(CF3)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO){1|N<3>}	O(SN[5a]CO)	107.3675	0.914	2	107.3675	0.836	2	106.7962	0.564	6	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5,5a]H)2(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5,5a]H)2(SCOO){1|C<3>,1|C<4>}	O(SN[5a]CO)	106.0635	0.220	2	106.0635	0.048	2	106.7962	0.564	6	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP2	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5a]C)2(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5a]C)2(SCOO){1|C<3>,1|H<1>}	O(SN[5a]CO)	106.9575	0.395	2	106.9575	0.156	2	106.7962	0.564	6	106.9111	0.522	38	106.0606	1.241	752	106.0606	1.241	752
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5a]O)	105.4243	0.332	4	105.4412	0.076	6	105.4412	0.076	6	105.4412	0.076	6	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|S<2>}	O(SC[6a]N[5a]O)	105.4750	0.215	2	105.4412	0.076	6	105.4412	0.076	6	105.4412	0.076	6	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	O(SC[6a]N[5a]O)	105.6153	0.747	4	105.6153	0.557	4	105.7753	0.401	6	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5a]O)	106.0955	0.155	2	106.0955	0.024	2	105.7753	0.401	6	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|Si<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.6415	0.793	2	106.6415	0.628	2	106.6415	0.628	2	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5a]O)	106.5965	0.725	2	106.5965	0.525	2	106.2185	0.366	4	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.8405	0.028	2	105.8405	0.001	2	106.2185	0.366	4	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.9365	0.742	2	106.1908	0.453	4	106.1908	0.453	4	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5,5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5a]O)	106.4450	0.741	2	106.1908	0.453	4	106.1908	0.453	4	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5a]O)	106.4315	0.204	4	106.4315	0.041	4	106.3815	0.110	6	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.2815	0.630	2	106.2815	0.397	2	106.3815	0.110	6	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5a]O)	106.5890	1.117	8	106.5890	1.248	8	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|Br<1>,1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]N[5a]O)	106.7095	1.064	2	106.5263	0.413	35	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.8145	1.575	2	106.5263	0.413	35	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.2265	0.049	2	106.5263	0.413	35	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]N[5a]O)	107.1905	2.514	2	106.5263	0.413	35	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.4644	0.324	27	106.5263	0.413	35	106.5380	0.543	43	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]N[5a]O)	105.8865	2.118	2	105.9142	2.492	4	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	105.9420	1.728	2	105.9142	2.492	4	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.4032	1.442	4	106.4032	2.079	4	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.1088	0.156	4	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.2690	0.232	2	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.3507	0.635	20	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Cl<1>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.7615	0.228	2	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	O(SC[6a]N[5a]O)	106.7263	0.612	6	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.4268	0.505	18	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	106.6935	0.764	4	106.3986	0.328	56	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5a]O)	107.4995	1.295	2	107.4995	1.676	2	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.2302	0.498	4	106.2535	0.935	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5a]O)	105.9385	0.796	4	106.2535	0.935	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	O(SC[6a]N[5a]O)	106.2108	0.936	4	106.2535	0.935	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5a]O)	106.2040	1.112	12	106.2535	0.935	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5a]O)	106.7827	1.268	4	106.2535	0.935	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.2180	1.031	2	106.1218	0.902	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.1408	0.821	22	106.1218	0.902	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5a]O)	106.4693	1.527	4	106.1218	0.902	28	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5a]O)	106.3200	1.229	2	106.3200	1.510	2	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	106.4790	0.969	2	106.4790	0.938	2	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5a]O)	105.4255	0.370	2	105.4255	0.137	2	106.2934	0.726	128	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	O(SC[6a]N[5a]O)	104.5705	0.534	2	104.5705	0.285	2	104.9401	0.226	8	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	O(SC[6a]N[5a]O)	105.0633	0.432	6	105.0633	0.186	6	104.9401	0.226	8	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:3:1:1:	3:3:4:	4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	O(SN[5a]NO)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	O(SN[5a]NO)	107.4760	2.360	2	107.4760	5.571	2	107.4760	5.571	2	106.2907	0.742	203	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:4:1:1:	3:2:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a]-3:O[5a]-2:S-4:	S-4:	S(N[5a]C[5a]O[5a])(CH3)(O)2	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a]O[5a])(CH3)(O)2	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO){1|N<2>}	O(SN[5a]CO)	104.2640	0.576	2	104.2640	0.331	2	104.2640	0.331	2	104.2640	0.331	2	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO){1|H<1>,1|O<2>,5|C<3>}	O(SN[5a]CO)	106.3217	0.511	8	106.3217	0.262	8	106.2798	0.263	10	106.5834	0.559	14	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(SN[5a]CO)	106.1120	0.684	2	106.1120	0.469	2	106.2798	0.263	10	106.5834	0.559	14	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|C<4>,1|H<1>,4|C<3>}	O(SN[5a]CO)	107.3465	1.043	2	107.3425	0.557	4	107.3425	0.557	4	106.5834	0.559	14	106.2683	0.765	225	106.2683	0.765	225
952	813	863	0:SP3_SP2_SP3	S	N[5a]	O	3:4:1:1:	3:3:4:	4:	N[5a]-3:C-4:O-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|H<1>,1|N<2>,4|C<3>}	O(SN[5a]CO)	107.3385	0.764	2	107.3425	0.557	4	107.3425	0.557	4	106.5834	0.559	14	106.2683	0.765	225	106.2683	0.765	225
952	813	941	0:SP3_SP2_SP2	S	N[5a]	N	3:2:1:1:	3:2:4:	4:2:	N[5a]-3:N-2:O-1:O-1:	C[5a,6a]-3:N[5a]-2:S-4:	S-4:N-2:	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO)	N(SN[5a]OO)(NN)	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO){1|H<1>,2|C<3>}	N(SN[5a]OO)(NN)	103.4040	0.000	1	103.4040	0.000	1	103.4040	0.000	1	103.4040	0.000	1	104.0825	0.921	2	104.0825	0.921	2
952	813	941	0:SP3_SP2_SP2	S	N[5a]	N	3:2:1:1:	3:3:4:	4:2:	N[5a]-3:N-2:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:N-2:	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO)	N(SN[5a]OO)(NN)	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO){1|H<1>}	N(SN[5a]OO)(NN)	104.7610	0.000	1	104.7610	0.000	1	104.7610	0.000	1	104.7610	0.000	1	104.0825	0.921	2	104.0825	0.921	2
952	813	956	0:SP3_SP2_SP2	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	N(SN[5a]OO)(CH3)2	105.3380	0.000	1	105.3380	0.000	1	105.3380	0.000	1	104.8498	6.068	5	104.8498	6.068	5	104.8498	6.068	5
952	813	956	0:SP3_SP2_SP2	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	N(SN[5a]OO)(CH3)2	102.5640	0.000	1	102.5640	0.000	1	102.5640	0.000	1	104.8498	6.068	5	104.8498	6.068	5	104.8498	6.068	5
952	813	956	0:SP3_SP2_SP2	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	N(SN[5a]OO)(CH3)2	108.8870	0.000	1	108.8870	0.000	1	105.4490	8.865	3	104.8498	6.068	5	104.8498	6.068	5	104.8498	6.068	5
952	813	956	0:SP3_SP2_SP2	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	N(SN[5a]OO)(CH3)2	103.7300	0.000	2	103.7300	0.000	2	105.4490	8.865	3	104.8498	6.068	5	104.8498	6.068	5	104.8498	6.068	5
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	N(SN[5a]OO)(CH3)2	109.4900	0.443	2	109.4900	0.196	2	109.4900	0.196	2	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	N(SN[5a]OO)(CH3)2	106.6461	0.913	10	106.7151	0.828	17	106.4594	1.443	21	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	N(SN[5a]OO)(CH3)2	106.8136	0.968	7	106.7151	0.828	17	106.4594	1.443	21	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO){1|C<3>}	N(SN[5a]OO)(CH3)2	106.5200	0.000	1	106.5200	0.000	1	106.4594	1.443	21	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	N(SN[5a]OO)(CH3)2	103.8330	0.000	2	103.8330	0.000	2	106.4594	1.443	21	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP2_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a]-3:C[5a]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO){1|H<1>}	N(SN[5a]OO)(CH3)2	107.3050	0.000	1	107.3050	0.000	1	106.4594	1.443	21	106.7229	2.083	23	106.7229	2.083	23	106.7229	2.083	23
952	813	956	0:SP3_SP3_SP3	S	N[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	N(SN[5a]OO)(CH3)2	100.9370	0.000	1	100.9370	0.000	1	100.9370	0.000	1	100.9370	0.000	1	100.9370	0.000	1	100.9370	0.000	1
952	818	818	0:SP3_SP2_SP2	S	C[5]	C[5]	3:3:1:1:	3:2:4:	3:2:4:	C[5]-3:C[5]-3:O-1:O-1:	N[5]-3:S[5]-2:S-4:	N[5]-3:S[5]-2:S-4:	S(C[5]N[5]S[5])2(O)2	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO)	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO)	S(C[5]N[5]S[5])2(O)2	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO){2|H<1>}	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO){2|H<1>}	102.0480	0.000	1	102.0480	0.000	1	102.0480	0.000	1	102.0480	0.000	1	102.0480	0.000	1	102.0480	0.000	1
952	818	830	0:SP3_SP-NON_SP2	S	C[5]	F	3:1:1:1:	4:2:4:	4:	C[5]-3:F-1:O-1:O-1:	C[5]-4:N[5]-2:S-4:	S-4:	S(C[5]C[5]N[5])(F)(O)2	C[5](C[5]C[5]HH)(N[5]N[5])(SFOO)	F(SC[5]OO)	S(C[5]C[5]N[5])(F)(O)2	C[5](C[5]C[5]HH)(N[5]N[5])(SFOO){1|C<3>,2|H<1>}	F(SC[5]OO)	99.6228	0.145	2	99.6228	0.021	2	99.6228	0.021	2	99.6228	0.021	2	99.6228	0.021	2	99.6228	0.021	2
952	818	863	0:SP3_SP2_SP2	S	C[5,6]	O	3:3:1:1:	4:3:4:	4:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	O(SC[5,6]C[6a]O)	107.9795	0.483	2	107.9795	0.233	2	107.7005	0.914	4	107.7005	0.914	4	108.0620	1.056	6	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5,6]	O	3:3:1:1:	4:3:4:	4:	C[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(SC[6a]OO){5|C<3>}	O(SC[5,6]C[6a]O)	107.4215	1.483	2	107.4215	2.199	2	107.7005	0.914	4	107.7005	0.914	4	108.0620	1.056	6	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5,6]	O	3:4:1:1:	4:3:4:	4:	C[5,6]-3:C-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SCOO)	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SCOO){1|C<4>,5|H<1>}	O(SC[5,6]CO)	108.7850	0.983	2	108.7850	0.966	2	108.7850	0.966	2	108.7850	0.966	2	108.0620	1.056	6	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:1:1:1:	4:2:4:	4:	C[5]-3:F-1:O-1:O-1:	C[5]-4:N[5]-2:S-4:	S-4:	S(C[5]C[5]N[5])(F)(O)2	C[5](C[5]C[5]HH)(N[5]N[5])(SFOO)	O(SC[5]FO)	S(C[5]C[5]N[5])(F)(O)2	C[5](C[5]C[5]HH)(N[5]N[5])(SFOO){1|C<3>,2|H<1>}	O(SC[5]FO)	110.9567	2.456	4	110.9567	6.031	4	110.9567	6.031	4	110.9567	6.031	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	2:2:4:	4:	C[5]-3:N-3:O-1:O-1:	N[5]-2:S[5]-2:S-4:	S-4:	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO)	O(SC[5]NO)	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO){1|Ru<9>,1|N<3>}	O(SC[5]NO)	105.3240	1.188	4	105.3240	1.412	4	105.3240	1.412	4	105.3240	1.412	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:2:4:	4:	C[5]-3:C[5]-3:O-1:O-1:	N[5]-3:S[5]-2:S-4:	S-4:	S(C[5]N[5]S[5])2(O)2	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO)	O(SC[5]2O)	S(C[5]N[5]S[5])2(O)2	C[5](N[5]C[5]Ru)(S[5]C[5])(SC[5]OO){2|H<1>}	O(SC[5]2O)	108.7175	2.567	4	108.7175	6.592	4	108.7175	6.592	4	107.9328	5.504	6	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:2:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S[5]-2:S-4:	S-4:	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[5](C[5]N[5,6]H)(S[5]C[5,6])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	C[5](C[5]N[5,6]H)(S[5]C[5,6])(SC[6a]OO){1|B<4>,1|N<2>}	O(SC[6a]C[5]O)	106.3635	0.595	2	106.3635	0.354	2	106.3635	0.354	2	107.9328	5.504	6	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	O(SC[6a]C[5]O)	108.1075	1.860	2	108.1075	3.461	2	107.9374	2.166	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]C[5]O)	105.6320	1.607	2	105.6320	2.581	2	107.9374	2.166	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	O(SC[6a]C[5]O)	108.4755	0.807	4	108.4712	0.689	8	107.9374	2.166	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	O(SC[6a]C[5]O)	108.4670	0.977	4	108.4712	0.689	8	107.9374	2.166	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[5]-3:N-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[5]C[5]2)(NCH)(O)2	C[5](C[5]N[5]C)2(SNOO)	O(SC[5]NO)	S(C[5]C[5]2)(NCH)(O)2	C[5](C[5]N[5]C)2(SNOO){1|Pd<4>,1|C<3>}	O(SC[5]NO)	105.9150	0.474	2	105.9150	0.224	2	105.9150	0.224	2	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6]C[6a])(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6]C[6a])(C[5]N[5]O)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]C[5]O)	107.7675	0.375	2	107.7675	0.141	2	108.1957	0.277	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO){2|C<4>}	O(SC[6a]C[5]O)	107.9247	0.300	4	108.1605	0.367	6	108.1957	0.277	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]OO){2|H<1>}	O(SC[6a]C[5]O)	108.6320	0.948	2	108.1605	0.367	6	108.1957	0.277	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	O(SC[6a]C[5]O)	108.1525	0.168	2	108.1525	0.028	2	108.1957	0.277	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)2(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)2(SC[6a]OO){2|C<3>}	O(SC[6a]C[5]O)	108.7730	0.011	2	108.7730	0.000	2	108.1957	0.277	12	107.9011	1.442	26	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:4:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.3555	1.455	2	108.3555	2.116	2	108.3555	2.116	2	108.0855	3.195	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(SC[6a]OO){4|C<3>}	O(SC[6a]C[5]O)	107.8155	2.679	2	107.8155	7.178	2	107.8155	7.178	2	108.0855	3.195	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:	S-4:	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]C[5]O)	107.4965	2.146	2	107.4965	4.606	2	107.4965	4.606	2	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,5]HH)(C[5]C[5]O)(SC[6a]OO){1|O<1>,2|C<3>}	O(SC[6a]C[5]O)	107.9620	2.092	2	107.9620	4.375	2	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(SC[6a]OO){2|C<3>}	O(SC[6a]C[5]O)	108.7020	1.056	2	108.7020	1.116	2	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]C[5]O)	108.4405	3.502	2	108.4405	12.266	2	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]C[5]O)	107.9772	2.038	4	107.9772	4.154	4	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6a])(SC[6a]OO){6|C<3>}	O(SC[6a]C[5]O)	107.4170	2.273	2	107.4170	5.165	2	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]C[5]O)	108.0190	0.776	2	108.0190	0.603	2	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	O(SC[6a]C[5]O)	108.6008	0.598	4	108.6008	0.358	4	108.1885	2.348	18	108.1193	2.389	20	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:4:4:	4:	C[5]-3:C[6]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6]OO)	O(SC[5]C[6]O)	S(C[5]C[5]2)(C[6]C[6]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6]OO){1|N<3>,4|C<3>}	O(SC[5]C[6]O)	106.7200	2.918	2	106.7200	8.512	2	106.7200	8.512	2	107.0900	6.793	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|N<3>,4|C<3>}	O(SC[6a]C[5]O)	107.4600	3.364	2	107.4600	11.319	2	107.4600	11.319	2	107.0900	6.793	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:4:1:1:	4:2:4:	4:	C[5]-3:C-4:O-1:O-1:	C[5]-4:N[5]-2:S-4:	S-4:	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO)	O(SC[5]CO)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO){2|C<4>}	O(SC[5]CO)	107.8075	1.622	4	107.8075	2.630	4	107.8075	2.630	4	107.8075	2.630	4	107.9604	3.248	74	107.9680	3.069	80
952	818	863	0:SP3_SP2_SP2	S	C[5]	O	3:4:1:1:	4:3:4:	4:	C[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[5]C[5]2)(CH3)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(SCOO)	O(SC[5]CO)	S(C[5]C[5]2)(CH3)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(SCOO){1|C<4>,1|S<4>,2|H<1>}	O(SC[5]CO)	108.3000	0.505	2	108.3000	0.255	2	108.3000	0.255	2	108.3000	0.255	2	107.9604	3.248	74	107.9680	3.069	80
952	818	930	0:SP3_SP2_SP2	S	C[5]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5]-3:C-4:C-4:C-3:	C[5]-3:C[5]-3:S-4:	S-4:C-3:H-1:	S(C[5]C[5]2)(CH3)2(CCH)	C[5](C[5]C[5]H)2(SC3)	C(SC[5]CC)(CHH)(H)	S(C[5]C[5]2)(CH3)2(CCH)	C[5](C[5]C[5]H)2(SC3){2|H<1>}	C(SC[5]CC)(CHH)(H)	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1
952	818	956	0:SP3_SP2_SP2	S	C[5]	N	3:3:1:1:	2:2:4:	4:1:1:	C[5]-3:N-3:O-1:O-1:	N[5]-2:S[5]-2:S-4:	S-4:H-1:H-1:	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO)	N(SC[5]OO)(H)2	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO){1|Ru<9>,1|N<3>}	N(SC[5]OO)(H)2	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1
952	818	956	0:SP3_SP2_SP3	S	C[5]	N	3:3:1:1:	2:2:4:	4:1:1:	C[5]-3:N-3:O-1:O-1:	N[5]-2:S[5]-2:S-4:	S-4:H-1:H-1:	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO)	N(SC[5]OO)(H)2	S(C[5]N[5]S[5])(NHH)(O)2	C[5](N[5]N[5])(S[5]C[5])(SNOO){1|Ru<9>,1|N<3>}	N(SC[5]OO)(H)2	105.9380	0.000	1	105.9380	0.000	1	105.9380	0.000	1	105.9380	0.000	1	107.9875	8.401	2	107.9875	8.401	2
952	818	956	0:SP3_SP2_SP3	S	C[5]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5]-3:N-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:C-4:H-1:	S(C[5]C[5]2)(NCH)(O)2	C[5](C[5]N[5]C)2(SNOO)	N(SC[5]OO)(CCHH)(H)	S(C[5]C[5]2)(NCH)(O)2	C[5](C[5]N[5]C)2(SNOO){1|Pd<4>,1|C<3>}	N(SC[5]OO)(CCHH)(H)	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	107.9875	8.401	2	107.9875	8.401	2
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	1:1:1:1:	4:	4:	F-1:F-1:F-1:F-1:	S-4:	S-4:	S(F)4	F(SF3)	F(SF3)	S(F)4	F(SF3)	F(SF3)	103.9488	31.607	127	103.9488	999.022	127	103.9488	999.022	127	103.2545	910.899	140	105.4702	933.675	156	105.4702	933.675	156
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	1:1:1:1:	4:	4:	F-1:F-1:F-1:N-1:	S-4:	S-4:	S(F)3(N)	F(SFFN)	F(SFFN)	S(F)3(N)	F(SFFN)	F(SFFN)	95.8098	0.978	12	95.8098	0.956	12	95.8098	0.956	12	103.2545	910.899	140	105.4702	933.675	156	105.4702	933.675	156
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	1:1:1:1:	4:	4:	F-1:F-1:O-1:O-1:	S-4:	S-4:	S(F)2(O)2	F(SFOO)	F(SFOO)	S(F)2(O)2	F(SFOO)	F(SFOO)	104.4150	0.000	1	104.4150	0.000	1	104.4150	0.000	1	103.2545	910.899	140	105.4702	933.675	156	105.4702	933.675	156
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	2:1:1:1:	4:	4:	N-2:F-1:F-1:O-1:	S-4:	S-4:	S(NC)(F)2(O)	F(SFNO)	F(SFNO)	S(NC)(F)2(O)	F(SFNO)	F(SFNO)	95.2599	0.376	3	95.2599	0.141	3	95.2599	0.141	3	95.2599	0.141	3	105.4702	933.675	156	105.4702	933.675	156
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	4:1:1:1:	4:	4:	C-4:F-1:F-1:F-1:	S-4:	S-4:	S(CO3)(F)3	F(SCFF)	F(SCFF)	S(CO3)(F)3	F(SCFF)	F(SCFF)	115.0221	2.374	9	115.0221	5.635	9	115.0221	5.635	9	115.0221	5.635	9	105.4702	933.675	156	105.4702	933.675	156
952	830	830	0:SP3_SP-NON_SP-NON	S	F	F	4:2:1:1:	4:	4:	C-4:N-2:F-1:F-1:	S-4:	S-4:	S(CF3)(NC)(F)2	F(SCFN)	F(SCFN)	S(CF3)(NC)(F)2	F(SCFN)	F(SCFN)	169.1832	0.477	4	169.1832	0.228	4	169.1832	0.228	4	169.1832	0.228	4	105.4702	933.675	156	105.4702	933.675	156
952	830	863	0:SP3_SP-NON_SP2	S	F	O	1:1:1:1:	4:	4:	Cl-1:F-1:O-1:O-1:	S-4:	S-4:	S(Cl)(F)(O)2	F(SClOO)	O(SClFO)	S(Cl)(F)(O)2	F(SClOO)	O(SClFO)	108.9860	1.550	4	108.9860	2.404	4	108.9860	2.404	4	106.8584	11.636	14	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	1:1:1:1:	4:	4:	F-1:F-1:O-1:O-1:	S-4:	S-4:	S(F)2(O)2	F(SFOO)	O(SFFO)	S(F)2(O)2	F(SFOO)	O(SFFO)	109.2715	1.071	4	109.2715	1.147	4	109.2715	1.147	4	106.8584	11.636	14	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	1:1:1:1:	4:	4:	F-1:O-1:O-1:O-1:	S-4:	S-4:	S(F)(O)3	F(SO3)	O(SFOO)	S(F)(O)3	F(SO3)	O(SFOO)	103.8312	2.974	6	103.8312	8.846	6	103.8312	8.846	6	106.8584	11.636	14	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	2:1:1:1:	4:	4:	N-2:F-1:F-1:O-1:	S-4:	S-4:	S(NC)(F)2(O)	F(SFNO)	O(SFFN)	S(NC)(F)2(O)	F(SFNO)	O(SFFN)	109.2703	0.448	6	109.2703	0.201	6	109.2703	0.201	6	107.4920	14.477	23	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	2:1:1:1:	4:	4:	N-2:F-1:O-1:O-1:	S-4:	S-4:	S(NN)(F)(O)2	F(SNOO)	O(SFNO)	S(NN)(F)(O)2	F(SNOO)	O(SFNO)	106.1280	0.720	2	106.1280	0.518	2	105.9096	12.557	13	107.4920	14.477	23	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	2:1:1:1:	4:	4:	N-2:F-1:O-1:O-1:	S-4:	S-4:	S(NS)(F)(O)2	F(SNOO)	O(SFNO)	S(NS)(F)(O)2	F(SNOO)	O(SFNO)	105.8699	3.874	11	105.8699	15.005	11	105.9096	12.557	13	107.4920	14.477	23	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	2:1:1:1:	4:	4:	O-2:F-1:O-1:O-1:	S-4:	S-4:	S(OC[6a])(F)(O)2	F(SO3)	O(SFOO)	S(OC[6a])(F)(O)2	F(SO3)	O(SFOO)	109.9672	5.501	4	109.9672	30.260	4	109.9672	30.260	4	107.4920	14.477	23	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	3:1:1:1:	4:	4:	C-3:F-1:O-1:O-1:	S-4:	S-4:	S(CBrC)(F)(O)2	F(SCOO)	O(SCFO)	S(CBrC)(F)(O)2	F(SCOO)	O(SCFO)	106.3385	0.333	2	106.3385	0.111	2	106.3385	0.111	2	106.1776	10.785	20	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	3:1:1:1:	4:	4:	C[5]-3:F-1:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]N[5])(F)(O)2	F(SC[5]OO)	O(SC[5]FO)	S(C[5]C[5]N[5])(F)(O)2	F(SC[5]OO)	O(SC[5]FO)	105.4570	1.046	4	105.4570	1.094	4	105.4570	1.094	4	106.1776	10.785	20	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	3:1:1:1:	4:	4:	C[5a]-3:F-1:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]O[5a])(F)(O)2	F(SC[5a]OO)	O(SC[5a]FO)	S(C[5a]C[5a]O[5a])(F)(O)2	F(SC[5a]OO)	O(SC[5a]FO)	109.0370	4.943	6	109.0370	24.429	6	109.0370	24.429	6	106.1776	10.785	20	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	3:1:1:1:	4:	4:	N-3:F-1:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(F)(O)2	F(SNOO)	O(SFNO)	S(NC[6a]H)(F)(O)2	F(SNOO)	O(SFNO)	104.3531	0.471	8	104.3531	0.222	8	104.3531	0.222	8	106.1776	10.785	20	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:F-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)2(F)(O)	F(SC[6a]2O)	O(SC[6a]2F)	S(C[6a]C[6a]2)2(F)(O)	F(SC[6a]2O)	O(SC[6a]2F)	109.7950	0.000	1	109.7950	0.000	1	109.7950	0.000	1	109.7950	0.000	1	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	4:1:1:1:	4:	4:	C-4:F-1:O-1:O-1:	S-4:	S-4:	S(CCHH)(F)(O)2	F(SCOO)	O(SCFO)	S(CCHH)(F)(O)2	F(SCOO)	O(SCFO)	107.9264	2.060	16	107.9264	4.242	16	108.3872	6.178	20	108.4078	5.302	24	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	4:1:1:1:	4:	4:	C-4:F-1:O-1:O-1:	S-4:	S-4:	S(CC[5]HH)(F)(O)2	F(SCOO)	O(SCFO)	S(CC[5]HH)(F)(O)2	F(SCOO)	O(SCFO)	110.2302	3.501	4	110.2302	12.254	4	108.3872	6.178	20	108.4078	5.302	24	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	4:1:1:1:	4:	4:	C[4]-4:F-1:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,6]C[4]H)(F)(O)2	F(SC[4]OO)	O(SC[4]FO)	S(C[4]C[4,6]C[4]H)(F)(O)2	F(SC[4]OO)	O(SC[4]FO)	109.4325	0.639	2	109.4325	0.408	2	109.4325	0.408	2	108.4078	5.302	24	107.3594	10.627	82	107.3594	10.627	82
952	830	863	0:SP3_SP-NON_SP2	S	F	O	4:1:1:1:	4:	4:	C[6]-4:F-1:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(F)(O)2	F(SC[6]OO)	O(SC[6]FO)	S(C[6]C[6]2H)(F)(O)2	F(SC[6]OO)	O(SC[6]FO)	107.5890	0.849	2	107.5890	0.720	2	107.5890	0.720	2	108.4078	5.302	24	107.3594	10.627	82	107.3594	10.627	82
952	830	893	0:SP3_SP-NON_SP2	S	F	O	2:1:1:1:	4:	3:4:	O-2:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(F)(O)2	F(SO3)	O(C[6a]C[6a]2)(SFOO)	S(OC[6a])(F)(O)2	F(SO3)	O(C[6a]C[6a]2)(SFOO)	105.5305	2.980	2	105.5305	8.883	2	105.5305	8.883	2	105.5305	8.883	2	105.5305	8.883	2	105.5305	8.883	2
952	830	901	0:SP3_SP-NON_SP1	S	F	N	1:1:1:1:	4:	4:	F-1:F-1:F-1:N-1:	S-4:	S-4:	S(F)3(N)	F(SFFN)	N(SF3)	S(F)3(N)	F(SFFN)	N(SF3)	121.0149	2.066	12	121.0149	4.269	12	121.0149	4.269	12	121.0149	4.269	12	121.0149	4.269	12	121.0149	4.269	12
952	830	930	0:SP3_SP-NON_SP2	S	F	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:O-1:O-1:	S-4:	S-4:C-3:Br-1:	S(CBrC)(F)(O)2	F(SCOO)	C(SFOO)(CCH)(Br)	S(CBrC)(F)(O)2	F(SCOO)	C(SFOO)(CCH)(Br)	101.8100	0.000	1	101.8100	0.000	1	101.8100	0.000	1	101.8100	0.000	1	101.8100	0.000	1	101.8100	0.000	1
952	830	941	0:SP3_SP-NON_SP2	S	F	N	2:1:1:1:	4:	4:2:	N-2:F-1:O-1:O-1:	S-4:	S-4:N-2:	S(NN)(F)(O)2	F(SNOO)	N(SFOO)(NN)	S(NN)(F)(O)2	F(SNOO)	N(SFOO)(NN)	99.6833	0.000	1	99.6833	0.000	1	99.6833	0.000	1	99.6833	0.000	1	101.7377	54.509	20	101.7377	54.509	20
952	830	941	0:SP3_SP-NON_SP2	S	F	N	2:1:1:1:	4:	4:3:	N-2:F-1:F-1:O-1:	S-4:	S-4:C-3:	S(NC)(F)2(O)	F(SFNO)	N(SFFO)(CFO)	S(NC)(F)2(O)	F(SFNO)	N(SFFO)(CFO)	111.3886	0.570	5	111.3886	0.325	5	111.3886	0.325	5	111.3886	0.325	5	101.7377	54.509	20	101.7377	54.509	20
952	830	941	0:SP3_SP-NON_SP2	S	F	N	2:1:1:1:	4:	4:4:	N-2:F-1:O-1:O-1:	S-4:	S-4:S-4:	S(NS)(F)(O)2	F(SNOO)	N(SFOO)2	S(NS)(F)(O)2	F(SNOO)	N(SFOO)2	104.4560	2.129	6	104.4560	4.534	6	104.4560	4.534	6	104.4560	4.534	6	101.7377	54.509	20	101.7377	54.509	20
952	830	941	0:SP3_SP-NON_SP2	S	F	N	4:2:1:1:	4:	4:3:	C-4:N-2:F-1:F-1:	S-4:	S-4:C-3:	S(CF3)(NC)(F)2	F(SCFN)	N(SCFF)(CFO)	S(CF3)(NC)(F)2	F(SCFN)	N(SCFF)(CFO)	93.9240	1.135	8	93.9240	1.289	8	93.9240	1.289	8	93.9240	1.289	8	101.7377	54.509	20	101.7377	54.509	20
952	830	956	0:SP3_SP-NON_SP2	S	F	N	3:1:1:1:	4:	3:4:1:	N-3:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(F)(O)2	F(SNOO)	N(C[6a]C[6a]2)(SFOO)(H)	S(NC[6a]H)(F)(O)2	F(SNOO)	N(C[6a]C[6a]2)(SFOO)(H)	103.9400	0.376	2	103.9400	0.142	2	103.9400	0.142	2	103.9400	0.142	2	103.9400	0.142	2	103.9400	0.142	2
952	830	956	0:SP3_SP-NON_SP3	S	F	N	3:1:1:1:	4:	3:4:1:	N-3:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(F)(O)2	F(SNOO)	N(C[6a]C[6a]2)(SFOO)(H)	S(NC[6a]H)(F)(O)2	F(SNOO)	N(C[6a]C[6a]2)(SFOO)(H)	104.6180	0.197	2	104.6180	0.039	2	104.6180	0.039	2	104.6180	0.039	2	104.6180	0.039	2	104.6180	0.039	2
952	854	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)(H)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)(H){1|Br<1>,1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.7920	1.110	2	106.7920	1.232	2	106.7920	1.232	2	106.7920	1.232	2	106.7920	1.232	2	106.7920	1.232	2
952	856	863	0:SP3_SP2_SP2	S	N[6,6]	O	3:4:1:1:	4:4:4:	4:	N[6,6]-3:C-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:	S-4:	S(N[6,6]C[6,6]2)(CF3)(O)2	N[6,6](C[6,6]C[6]2H)2(SCOO)	O(SN[6,6]CO)	S(N[6,6]C[6,6]2)(CF3)(O)2	N[6,6](C[6,6]C[6]2H)2(SCOO){2|N<3>,8|H<1>}	O(SN[6,6]CO)	109.4462	0.475	4	109.4462	0.226	4	109.4462	0.226	4	109.4462	0.226	4	109.4462	0.226	4	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:2:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-2:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6])(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	108.4550	2.005	2	108.4550	4.021	2	108.4550	4.021	2	108.4550	4.021	2	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.1972	1.101	4	106.1972	1.212	4	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	105.4295	0.921	2	105.4295	0.849	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]OO){1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.4615	1.655	2	106.4615	2.740	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]C[6]N)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]C[6]N)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	105.3395	3.105	2	105.3395	9.640	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.1991	1.746	8	106.1991	3.050	8	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.0130	1.206	2	106.0130	1.455	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO){1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.0495	0.310	2	106.0722	0.065	6	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.0835	0.276	4	106.0722	0.065	6	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]N)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]N)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]N[6]O)	106.8855	2.157	2	106.8855	4.654	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.5200	1.192	6	105.5263	1.216	8	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.5450	1.188	2	105.5263	1.216	8	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.2818	2.138	4	106.2818	4.571	4	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[5,6]O)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[5,6]O)(C[6]C[6]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.5365	1.890	2	107.5365	3.572	2	106.0829	1.976	42	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6,6a]-3:S-4:	S-4:	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.2845	1.515	2	106.2845	2.296	2	106.2845	2.296	2	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[3,5,6]N[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]N[6]O)	106.2945	0.566	2	106.2945	0.321	2	106.2945	0.321	2	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[6]O)	106.3110	1.663	2	106.9541	2.487	16	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	107.0800	1.726	12	106.9541	2.487	16	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.8420	0.860	2	106.9541	2.487	16	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.6422	0.659	10	106.6422	0.434	10	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.3733	1.447	6	106.5168	2.549	20	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.0945	1.398	6	106.5168	2.549	20	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[6]O)	106.9882	1.739	6	106.5168	2.549	20	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	106.8000	3.223	2	106.5168	2.549	20	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	107.5730	1.570	2	107.5730	2.464	2	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.7210	0.163	2	105.7210	0.026	2	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.4770	2.337	4	106.4770	5.462	4	106.6763	2.148	54	106.4116	2.080	100	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-3:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6a]N[6])(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6a]N[6])(SC[6a]OO)(N[6]C[6]){1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.4023	1.697	6	106.4023	2.881	6	106.4023	2.881	6	106.4023	2.881	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|Si<3>,1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.3445	0.754	2	108.3445	0.569	2	108.0950	0.816	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.1175	0.500	2	108.0326	0.945	8	108.0950	0.816	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.0043	1.127	6	108.0326	0.945	8	108.0950	0.816	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.8000	3.118	2	106.8000	9.724	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.1555	0.315	2	107.1555	0.099	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.5125	1.299	2	107.5125	1.687	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7010	3.622	2	106.7010	13.117	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.4000	2.647	2	105.4000	7.009	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	O(SC[6a]N[6]O)	105.5385	2.764	2	105.5385	7.640	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.7630	2.285	2	107.7630	5.223	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.7700	0.076	2	105.7700	0.006	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.0667	2.921	4	107.0667	8.535	4	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.1885	3.490	4	107.1885	12.183	4	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO){5|C<3>}	O(SC[6a]N[6]O)	106.1200	0.454	2	106.1200	0.206	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	105.9145	0.448	2	105.9145	0.200	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.2495	0.619	2	107.2495	0.383	2	106.6957	4.251	30	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[4,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.5865	0.149	2	106.5865	0.022	2	106.5865	0.022	2	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	108.8140	2.708	2	108.8140	7.334	2	107.3560	2.892	6	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.6270	0.499	4	106.6270	0.249	4	107.3560	2.892	6	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.3120	0.288	2	106.3120	0.083	2	106.2318	0.097	8	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Br<1>,1|C<4>,1|O<2>,5|C<3>}	O(SC[6a]N[6]O)	106.4195	0.111	2	106.2050	0.116	6	106.2318	0.097	8	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|O<2>,5|C<3>}	O(SC[6a]N[6]O)	106.3650	0.136	2	106.2050	0.116	6	106.2318	0.097	8	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	O(SC[6a]N[6]O)	105.8305	0.357	2	106.2050	0.116	6	106.2318	0.097	8	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[3,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3,6]C[3]C)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.2440	0.857	2	106.2440	0.734	2	106.2440	0.734	2	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.3745	0.083	2	106.3745	0.007	2	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.9950	1.215	2	106.9052	1.425	4	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<3>,3|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.8155	1.664	2	106.9052	1.425	4	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,2|C<4>,5|C<3>}	O(SC[6a]N[6]O)	107.3095	0.654	2	107.1737	0.849	4	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	107.0380	1.430	2	107.1737	0.849	4	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.7885	0.971	2	106.7885	0.943	2	106.8868	0.786	12	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.0602	0.939	6	106.3193	0.966	10	106.3193	0.966	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	O(SC[6a]N[6]O)	106.1620	1.431	2	106.3193	0.966	10	106.3193	0.966	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.2540	0.209	2	106.3193	0.966	10	106.3193	0.966	10	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	108.0710	0.635	2	107.4148	1.470	6	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.0867	1.373	4	107.4148	1.470	6	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.6185	0.482	2	106.9485	1.997	22	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.1855	0.095	2	106.9485	1.997	22	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.8305	1.205	10	106.9485	1.997	22	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[6]O)	106.7210	1.478	2	106.9485	1.997	22	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	107.2518	2.173	6	106.9485	1.997	22	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	O(SC[6a]N[6]O)	105.8725	0.204	2	106.9198	1.275	6	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	107.8950	0.221	2	106.9198	1.275	6	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.9920	1.476	2	106.9198	1.275	6	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	106.2145	0.455	4	107.0729	1.742	12	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	107.2207	1.633	4	107.0729	1.742	12	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	108.5390	0.498	2	107.0729	1.742	12	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.0280	1.721	2	107.0729	1.742	12	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.3978	0.453	4	106.3978	0.205	4	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.1695	0.387	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.8150	1.269	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.4995	1.105	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.5900	0.498	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]N[6]O)	106.7520	1.435	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	106.7830	0.122	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.7365	0.036	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.8460	1.126	2	106.7739	0.655	16	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.6080	0.479	2	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.3570	0.564	2	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.8260	1.261	4	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.2443	0.737	6	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]N[6]O)	107.0985	1.648	4	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[6]O)	107.0840	1.167	2	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.0440	1.000	2	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.1124	0.476	10	106.4523	0.820	32	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.9405	1.197	2	106.8457	2.119	8	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|F<1>,1|H<1>,6|C<3>}	O(SC[6a]N[6]O)	107.4195	2.939	2	106.8457	2.119	8	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	O(SC[6a]N[6]O)	106.1630	0.518	2	106.8457	2.119	8	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.8600	1.697	2	106.8457	2.119	8	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(SC[6a]N[6]O)	106.7770	2.278	2	106.7770	5.191	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	107.7940	4.052	2	107.7940	16.416	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.3060	0.802	2	106.3060	0.643	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO){4|C<3>}	O(SC[6a]N[6]O)	107.0795	3.208	2	107.0795	10.292	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	107.5290	4.828	2	107.5290	23.311	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.5115	1.056	2	106.5115	1.115	2	106.8047	1.663	118	106.8195	1.944	198	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO){3|C<3>,3|H<1>}	O(SC[6]N[6]O)	105.9300	1.153	2	105.9300	1.328	2	105.9300	1.328	2	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.8450	0.016	2	106.4907	0.164	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.3135	0.384	4	106.4907	0.164	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.2440	2.606	2	106.2440	6.793	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]N[6]O)	106.8960	4.298	2	106.8960	18.471	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.3297	3.287	6	107.3297	10.806	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(SC[6a]N[6]O)	106.1295	0.153	2	106.1295	0.024	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	107.2690	3.789	4	107.2690	14.353	4	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO){1|O<1>,2|C<3>}	O(SC[6a]N[6]O)	105.6620	0.973	2	105.6620	0.947	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.2610	2.472	2	106.2610	6.111	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	107.9005	5.860	2	107.9005	34.337	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.5165	0.555	2	106.5165	0.308	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.9025	1.187	2	106.9025	1.410	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO){4|C<3>}	O(SC[6a]N[6]O)	105.2880	2.649	2	105.2880	7.016	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO){4|C<3>}	O(SC[6a]N[6]O)	106.3055	0.913	2	106.3055	0.833	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.8315	2.599	2	106.8315	6.753	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.5575	0.165	2	106.5575	0.027	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	O(SC[6a]N[6]O)	106.9735	0.851	2	106.6925	0.857	4	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.4115	1.238	2	106.6925	0.857	4	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.0795	4.427	2	107.0060	8.710	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.1835	3.350	2	107.0060	8.710	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.7550	3.540	2	107.0060	8.710	6	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	O(SC[6a]N[6]O)	106.5200	4.480	2	106.5200	20.072	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.4031	2.768	14	106.5019	8.010	22	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.6746	3.122	8	106.5019	8.010	22	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|N<3>,3|H<1>}	O(SC[6a]N[6]O)	107.2340	1.652	2	106.6441	0.829	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	O(SC[6a]N[6]O)	106.2035	1.138	2	106.6441	0.829	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.5695	0.475	4	106.6441	0.829	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.3718	0.078	4	106.2293	0.124	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	O(SC[6a]N[6]O)	106.0435	0.326	2	106.2293	0.124	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[6]O)	106.1300	0.758	2	106.2293	0.124	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	O(SC[6a]N[6]O)	106.7385	3.457	4	106.7385	11.948	4	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.0485	4.122	2	106.0485	16.989	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	107.3517	3.496	4	107.3517	12.224	4	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.2205	0.972	2	106.2205	0.945	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.6870	0.117	2	105.6870	0.014	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.1070	4.093	2	107.1070	16.750	2	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.0244	2.777	8	106.0244	7.713	8	106.5749	5.388	114	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	B[5a,6]-4:C[5a,6]-3:S-4:	S-4:	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO){1|C<4>,1|N<2>,4|C<3>}	O(SC[6a]N[6]O)	107.0215	0.165	2	107.0215	0.027	2	107.0215	0.027	2	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[3,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[3,6]C[3,6]C[6a]O[3])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.0185	3.722	2	107.0185	13.850	2	107.0185	13.850	2	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[6,6a]-3:S-4:	S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.0653	0.273	4	107.0653	0.074	4	107.0653	0.074	4	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.9315	1.456	2	105.9315	2.120	2	106.0906	0.911	20	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	105.9944	0.787	14	105.9944	0.620	14	106.0906	0.911	20	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.0830	0.250	2	106.0830	0.063	2	106.0906	0.911	20	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]H)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	106.9300	2.341	2	106.9300	5.478	2	106.0906	0.911	20	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6,6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	108.5323	3.238	4	108.5323	10.487	4	108.5323	10.487	4	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,6|H<1>}	O(SC[6a]N[6]O)	107.7830	2.594	2	106.7602	6.140	4	107.0684	4.780	8	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	105.7375	2.740	2	106.7602	6.140	4	107.0684	4.780	8	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.5885	2.654	2	106.5885	7.043	2	107.0684	4.780	8	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	108.1645	2.180	2	108.1645	4.752	2	107.0684	4.780	8	106.6040	4.715	156	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	108.5965	5.566	2	108.5965	30.976	2	108.5965	30.976	2	108.5965	30.976	2	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[5a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	O(SC[5a]N[6]O)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	O(SC[5a]N[6]O)	107.4900	0.184	2	107.4900	0.034	2	107.4900	0.034	2	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){3|C<3>}	O(SC[6a]N[6]O)	106.7205	0.814	2	106.7205	0.662	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.2880	0.457	2	107.2880	0.209	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.7350	1.093	2	107.7350	1.195	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	108.1813	1.805	4	108.1813	3.257	4	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	O(SC[6a]N[6]O)	107.2640	0.335	2	107.2640	0.112	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(SC[6a]N[6]O)	107.3285	0.530	2	107.3285	0.281	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.3870	0.052	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[6]O)	108.4765	0.947	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.5298	0.420	4	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(SC[6a]N[6]O)	106.4140	0.911	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<4>,3|H<1>}	O(SC[6a]N[6]O)	107.3655	0.672	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	O(SC[6a]N[6]O)	107.5615	0.885	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	108.6140	1.749	4	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.8612	0.855	4	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Si<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	108.3090	0.689	2	107.7936	1.061	24	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.9865	1.569	2	107.9865	2.462	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,4|H<1>}	O(SC[6a]N[6]O)	108.6865	1.240	2	108.6865	1.537	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.7335	1.180	2	107.7335	1.393	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO){5|C<3>}	O(SC[6a]N[6]O)	106.7670	0.471	2	106.7670	0.222	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.7260	0.502	2	106.7260	0.252	2	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	108.6130	3.188	2	107.3331	2.110	8	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[6]O)	107.1555	0.043	2	107.3331	2.110	8	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.7820	0.136	4	107.3331	2.110	8	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[6]O)	107.2380	0.847	6	107.3948	0.809	10	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.7725	0.320	2	107.3948	0.809	10	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	108.4875	0.530	2	107.3948	0.809	10	107.5887	1.162	66	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){2|H<1>,3|C<4>}	O(SN[6]CO)	107.7660	0.665	2	107.7660	0.442	2	107.7660	0.442	2	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	108.3320	2.454	2	108.3320	6.020	2	108.3320	6.020	2	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:P[6]-4:S-4:	S-4:	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6]O)	106.2900	1.409	2	106.2900	1.984	2	106.2900	1.984	2	107.5758	1.213	74	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	3:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]H)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]H)2(SCOO){1|C<3>,2|H<1>}	O(SN[6]CO)	108.1020	0.242	2	108.7005	0.257	6	108.7005	0.257	6	108.7005	0.257	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	3:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]H)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]H)2(SCOO){1|C<4>,2|H<1>}	O(SN[6]CO)	108.9998	0.224	4	108.7005	0.257	6	108.7005	0.257	6	108.7005	0.257	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO){1|C<4>,1|H<1>,3|C<3>}	O(SN[6]CO)	106.7500	0.095	2	106.7500	0.009	2	106.7500	0.009	2	106.7500	0.009	2	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO){1|H<1>,2|C<3>}	O(SN[6]CO)	107.0315	0.013	2	107.0315	0.000	2	107.4732	8.211	6	107.4732	8.211	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO){2|C<4>,2|O<2>}	O(SN[6]CO)	108.3540	5.401	2	108.3540	29.170	2	107.4732	8.211	6	107.4732	8.211	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO){1|H<1>,5|C<3>}	O(SN[6]CO)	107.0340	3.091	2	107.0340	9.557	2	107.4732	8.211	6	107.4732	8.211	6	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(CC3)(O)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6,6]C[6])(CC3)(O)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO){2|C<4>,2|O<2>,4|H<1>}	O(SN[6]CO)	107.3537	0.962	4	107.3537	0.925	4	107.3537	0.925	4	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CC[6a]HH)(O)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CC[6a]HH)(O)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO){2|H<1>,4|C<3>}	O(SN[6]CO)	107.4942	0.541	4	107.4942	0.293	4	109.1698	1.172	16	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	O(SN[6]CO)	109.6627	0.355	6	109.6627	0.126	6	109.1698	1.172	16	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO){3|C<3>}	O(SN[6]CO)	110.0065	0.449	2	110.0065	0.202	2	109.1698	1.172	16	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO){5|C<3>}	O(SN[6]CO)	109.3630	0.228	2	109.3630	0.052	2	109.1698	1.172	16	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){1|C<4>,1|N<3>,3|H<1>}	O(SN[6]CO)	110.0125	0.486	2	110.0125	0.236	2	109.1698	1.172	16	108.8066	1.627	20	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP2	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO){1|O<2>,4|H<1>}	O(SC[6]N[6]O)	106.7425	0.322	2	106.7425	0.104	2	106.7425	0.104	2	106.7425	0.104	2	106.8901	2.984	574	106.9078	3.010	578
952	856	863	0:SP3_SP2_SP3	S	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[3x6]-4:C[3x6]-4:S-4:	S-4:	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO){2|Br<1>,2|C<4>,6|H<1>}	O(SN[6,6]C[6a]O)	106.9885	0.066	2	106.9885	0.004	2	106.9885	0.004	2	106.7634	0.166	10	106.7634	0.166	10	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6,6]-4:S-4:	S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SN[6,6]C[6a]O)	106.4505	0.572	2	106.4505	0.327	2	106.7523	0.373	4	106.7634	0.166	10	106.7634	0.166	10	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6,6]-4:S-4:	S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	O(SN[6,6]C[6a]O)	107.0540	0.655	2	107.0540	0.429	2	106.7523	0.373	4	106.7634	0.166	10	106.7634	0.166	10	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[3x6]-4:S-4:	S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	O(SN[6,6]C[6a]O)	106.5320	0.113	2	106.5320	0.013	2	106.5320	0.013	2	106.7634	0.166	10	106.7634	0.166	10	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:	S-4:	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO)	O(SN[6,6]C[6a]O)	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SN[6,6]C[6a]O)	106.7920	0.385	2	106.7920	0.148	2	106.7920	0.148	2	106.7634	0.166	10	106.7634	0.166	10	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:2:1:1:	4:4:4:	4:	N[6]-3:O-2:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(OC)(O)2	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3)	O(SN[6]OO)	S(N[6]C[5,6]C[6])(OC)(O)2	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3){3|C<4>,8|H<1>}	O(SN[6]OO)	110.7155	3.290	2	110.7155	10.825	2	110.7155	10.825	2	109.5108	4.181	6	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:2:1:1:	4:4:4:	4:	N[6]-3:O-2:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3)	O(SN[6]OO)	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3){1|O<2>,2|C<4>,3|C<3>}	O(SN[6]OO)	108.9085	1.382	4	108.9085	1.909	4	108.9085	1.909	4	109.5108	4.181	6	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.3055	1.674	2	106.3055	2.801	2	106.0083	0.819	8	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)(C[6]O[6]C)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	105.9080	1.368	2	105.9080	1.870	2	106.0083	0.819	8	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]H)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.0940	0.342	2	106.0940	0.117	2	106.0083	0.819	8	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.7255	0.759	2	105.7255	0.576	2	106.0083	0.819	8	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.8310	0.322	2	106.8310	0.104	2	106.4963	0.654	10	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.4547	0.386	6	106.4547	0.149	6	106.4963	0.654	10	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.2865	2.170	2	106.2865	4.709	2	106.4963	0.654	10	106.2794	0.746	18	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-3:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]H)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]H)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	O(SC[6a]N[6]O)	105.1170	0.870	2	105.1170	0.756	2	105.1170	0.756	2	105.1170	0.756	2	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.9255	0.921	2	106.9255	0.849	2	106.9255	0.849	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[4,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.1145	0.493	2	106.1145	0.243	2	106.1145	0.243	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.1310	0.250	2	106.1310	0.063	2	106.1310	0.063	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.3580	1.539	2	106.3580	2.367	2	106.3580	2.367	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(SC[6a]N[6]O)	105.6470	1.417	2	105.6470	2.008	2	105.6470	2.008	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5a,6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.6835	0.835	2	105.6835	0.697	2	105.6835	0.697	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.8440	1.030	2	106.8438	0.553	8	106.7758	0.486	10	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.2285	1.459	2	106.8438	0.553	8	106.7758	0.486	10	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.6513	0.283	4	106.8438	0.553	8	106.7758	0.486	10	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,3|C<4>,4|C<3>}	O(SC[6a]N[6]O)	106.5040	0.566	2	106.5040	0.320	2	106.7758	0.486	10	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	O(SC[6a]N[6]O)	106.4500	0.840	2	106.6647	0.841	8	106.6647	0.841	8	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.4840	0.870	2	106.6647	0.841	8	106.6647	0.841	8	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.7960	0.484	2	106.6647	0.841	8	106.6647	0.841	8	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6,6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){2|C<4>,3|C<3>,4|H<1>}	O(SC[6a]N[6]O)	106.9290	1.964	2	106.6647	0.841	8	106.6647	0.841	8	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.4105	1.866	2	106.4105	3.482	2	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.3953	0.654	4	106.3953	0.428	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.1362	0.430	4	106.3482	0.430	6	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.7720	1.028	2	106.3482	0.430	6	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.5940	1.283	2	106.7020	0.939	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	O(SC[6a]N[6]O)	106.8100	1.061	2	106.7020	0.939	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	107.0190	1.846	2	106.9050	1.524	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7910	1.055	2	106.9050	1.524	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	O(SC[6a]N[6]O)	106.2500	0.621	2	106.2500	0.385	2	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.9215	0.767	2	106.9486	2.963	12	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.9410	2.010	2	106.9486	2.963	12	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	107.0790	2.408	2	106.9486	2.963	12	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	107.1115	2.422	2	106.9486	2.963	12	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.3192	2.125	4	106.9486	2.963	12	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.4630	0.659	2	106.4630	0.434	2	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.1366	0.410	8	106.1366	0.168	8	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.4680	0.360	4	107.4680	0.130	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.3285	0.321	6	106.5394	0.437	14	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.4945	1.132	4	106.5394	0.437	14	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.6985	0.585	2	106.5394	0.437	14	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.1025	0.136	2	106.5394	0.437	14	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,3|C<3>}	O(SC[6a]N[6]O)	105.8690	1.015	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.1565	0.403	4	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.8245	0.657	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.1420	0.904	4	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.9327	1.595	6	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.1570	0.831	4	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]N[6]O)	106.3525	1.418	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.3905	0.477	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|N<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.3930	0.890	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.5320	1.075	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.3510	0.115	2	106.5263	0.911	32	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	O(SC[6a]N[6]O)	106.5940	1.767	4	106.5940	3.121	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|F<1>,1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.5170	0.805	2	106.3740	0.494	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	O(SC[6a]N[6]O)	106.2310	0.868	2	106.3740	0.494	4	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[6]O)	105.8600	0.402	2	105.8600	0.161	2	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.3935	0.890	2	106.3935	0.793	2	106.5610	0.990	106	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S[6]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO){2|Cl<1>,2|C<3>}	O(SC[6a]N[6]O)	106.0670	2.135	2	106.0670	4.560	2	106.0670	4.560	2	106.5391	0.951	138	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6]N[6]O)	106.2030	0.447	2	106.2030	0.200	2	106.2030	0.200	2	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.3750	0.355	2	106.3750	0.126	2	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.1300	0.976	4	106.1300	0.953	4	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO){3|C<3>}	O(SC[6a]N[6]O)	106.4130	0.356	2	106.4130	0.127	2	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6]O)	105.9670	0.692	2	105.9670	0.478	2	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	O(SC[6a]N[6]O)	105.7155	1.715	2	105.7155	2.940	2	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.3005	0.214	4	106.3227	0.053	6	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|N<3>,3|H<1>}	O(SC[6a]N[6]O)	106.3670	0.346	2	106.3227	0.053	6	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[6]O)	106.8955	1.717	4	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.4965	0.846	2	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[6]O)	106.1422	0.143	6	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	O(SC[6a]N[6]O)	105.9560	0.173	2	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.5363	0.356	3	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.6210	0.472	2	106.4311	0.672	19	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|N<2>,4|C<3>}	O(SC[6a]N[6]O)	105.5110	0.778	2	105.5110	0.605	2	106.2721	0.582	39	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[6,6a]-3:S-4:	S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.5570	2.123	2	106.5570	4.506	2	106.5570	4.506	2	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6,6a]-3:S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	O(SC[6a]N[6]O)	106.4140	0.799	2	106.4140	0.638	2	106.4140	0.638	2	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]Fe)(C[6]C[6]H)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.7845	1.948	2	105.7845	3.795	2	106.0926	1.350	14	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.1440	1.109	12	106.1440	1.230	12	106.0926	1.350	14	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:N[6,6]-3:S-4:	S-4:	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.4496	2.794	8	107.4496	7.809	8	107.4496	7.809	8	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.9165	3.079	2	106.9165	9.483	2	107.2873	4.938	4	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.6580	2.186	2	107.6580	4.780	2	107.2873	4.938	4	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S[6]-3:S-4:	S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.1005	1.207	2	107.5692	1.237	4	107.5692	1.237	4	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:3:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S[6]-3:S-4:	S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[6]O)	108.0380	1.172	2	107.5692	1.237	4	107.5692	1.237	4	106.4970	1.851	75	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6]){3|C<3>}	O(SC[6a]N[6]O)	107.6770	4.434	2	107.6770	19.656	2	106.4035	4.417	8	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<3>,2|C<4>}	O(SC[6a]N[6]O)	106.2025	1.630	2	106.0590	1.214	4	106.4035	4.417	8	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	O(SC[6a]N[6]O)	105.9155	0.951	2	106.0590	1.214	4	106.4035	4.417	8	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:N[6]-2:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	105.8190	1.793	2	105.8190	3.216	2	106.4035	4.417	8	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:O[6]-2:	S-4:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	108.5575	6.776	2	108.5575	45.917	2	108.4832	15.905	4	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:2:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6]-4:S-4:O[6]-2:	S-4:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6])	O(SC[6a]N[6]O)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	108.4090	1.332	2	108.4090	1.775	2	108.4832	15.905	4	107.0968	8.197	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[5a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	O(SC[5a]N[6]O)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	O(SC[5a]N[6]O)	107.0795	0.524	2	107.0795	0.275	2	107.0795	0.275	2	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6]N[6]O)	106.7175	0.291	2	106.7175	0.084	2	106.6668	0.088	4	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO){1|H<1>,1|O<2>,3|C<4>}	O(SC[6]N[6]O)	106.6160	0.412	2	106.6160	0.169	2	106.6668	0.088	4	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.7520	0.950	2	106.7632	0.979	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7745	1.426	2	106.7632	0.979	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.4882	0.674	4	107.7226	2.610	10	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	O(SC[6a]N[6]O)	106.7720	0.045	2	107.7226	2.610	10	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|S<2>,4|H<1>}	O(SC[6a]N[6]O)	109.6145	3.365	2	107.7226	2.610	10	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Si<3>,1|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.2500	1.080	2	107.7226	2.610	10	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO){4|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.4215	0.525	2	106.4215	0.276	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7732	0.297	4	106.5592	0.109	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,3|C<4>}	O(SC[6a]N[6]O)	106.4515	0.073	2	106.5592	0.109	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.2390	0.287	2	106.5592	0.109	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3x6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3x6]HH)2(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.0855	0.006	2	107.0855	0.000	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO){1|H<1>,4|C<4>}	O(SC[6a]N[6]O)	107.0075	0.234	2	107.0075	0.055	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.7735	0.380	16	106.8026	0.138	18	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.0355	0.228	2	106.8026	0.138	18	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.1095	0.477	2	106.7629	0.094	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	O(SC[6a]N[6]O)	106.6473	0.146	6	106.7629	0.094	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.0305	0.501	2	107.0305	0.251	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[6]O)	106.7633	0.081	3	106.7633	0.007	3	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|O<2>}	O(SC[6a]N[6]O)	106.7725	0.283	8	106.7725	0.080	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	O(SC[6a]N[6]O)	106.4890	0.093	2	106.4890	0.009	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.7045	0.193	2	106.9698	0.194	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.2350	0.512	2	106.9698	0.194	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	109.4585	3.949	2	109.4585	15.596	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	107.1415	0.093	2	107.1415	0.009	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.7970	0.290	2	106.5290	0.348	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	O(SC[6a]N[6]O)	106.1102	0.124	4	106.5290	0.348	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	O(SC[6a]N[6]O)	107.0985	0.900	2	106.5290	0.348	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.3500	0.420	2	106.3500	0.176	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[6]O)	106.7130	0.319	4	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.4152	0.805	6	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|N<3>}	O(SC[6a]N[6]O)	105.7600	0.190	2	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.6283	0.398	8	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7745	0.271	2	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	O(SC[6a]N[6]O)	106.5810	0.372	4	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	O(SC[6a]N[6]O)	106.7380	0.365	2	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.5377	0.529	6	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	106.8520	0.370	6	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.6151	0.295	8	106.5937	0.217	48	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	O(SC[6a]N[6]O)	106.6715	0.120	2	106.6715	0.014	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	105.9750	0.107	2	105.9750	0.012	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	105.8405	0.467	2	105.8405	0.218	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.9290	1.693	2	106.2904	0.719	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[6]O)	106.0100	0.536	2	106.2904	0.719	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.1112	0.510	4	106.2904	0.719	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|N<3>,2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.3353	0.448	6	106.3353	0.201	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(SC[6a]N[6]O)	106.5435	0.593	2	106.5435	0.352	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(SC[6a]N[6]O)	106.6585	1.234	2	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.6127	0.276	6	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.0515	0.056	2	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	106.4740	0.203	4	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.9955	0.057	2	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){3|C<3>}	O(SC[6a]N[6]O)	106.9850	1.172	2	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){4|C<3>}	O(SC[6a]N[6]O)	106.5890	0.752	2	106.6065	0.277	20	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(SC[6a]N[6]O)	107.1463	0.175	4	107.1463	0.031	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	108.4585	3.269	2	108.4585	10.686	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.2600	0.126	2	106.2600	0.016	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	107.8745	1.227	2	107.8745	1.505	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.0575	0.374	2	107.0575	0.140	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	O(SC[6a]N[6]O)	107.1570	0.684	2	107.1570	0.469	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.9080	0.660	4	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[6]O)	106.3795	0.254	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7618	0.307	4	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.5150	0.321	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.3535	0.161	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.4460	0.192	4	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[6]O)	106.3707	0.613	10	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	O(SC[6a]N[6]O)	106.7535	0.230	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.9420	0.652	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.9045	0.404	2	106.5843	0.234	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,3|C<4>}	O(SC[6a]N[6]O)	106.8725	0.296	2	106.8782	0.033	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|O<2>,3|C<4>}	O(SC[6a]N[6]O)	106.8840	0.106	2	106.8782	0.033	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	O(SC[6a]N[6]O)	106.0670	0.079	2	106.0138	0.006	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|C<3>}	O(SC[6a]N[6]O)	105.9605	0.028	2	106.0138	0.006	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[6]O)	106.3133	0.612	4	106.3133	0.375	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	107.0898	0.258	6	107.0898	0.067	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO){4|C<3>}	O(SC[6a]N[6]O)	106.5275	1.006	2	106.5275	1.012	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	O(SC[6a]N[6]O)	106.4540	0.171	2	106.5401	0.372	28	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.2170	0.378	6	106.5401	0.372	28	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.6457	0.667	20	106.5401	0.372	28	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6]O)	106.7955	1.647	2	106.7955	2.712	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(SC[6a]N[6]O)	106.8385	0.141	2	106.8385	0.020	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	108.9485	2.459	2	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[6]O)	107.5387	1.190	4	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.2430	0.361	2	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.6953	1.936	6	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	O(SC[6a]N[6]O)	106.7262	0.199	4	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.5615	0.416	2	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	107.1514	1.836	10	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	O(SC[6a]N[6]O)	109.1835	1.604	8	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	O(SC[6a]N[6]O)	107.2199	1.443	12	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[6]O)	106.3563	0.155	3	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>}	O(SC[6a]N[6]O)	108.9740	3.041	2	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.1587	1.881	6	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	O(SC[6a]N[6]O)	107.9635	0.633	4	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,4|H<1>}	O(SC[6a]N[6]O)	106.7725	0.343	2	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.8200	1.754	4	107.5635	2.611	71	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	108.6145	2.153	2	108.6145	4.636	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	O(SC[6a]N[6]O)	107.5590	2.345	2	107.5020	1.961	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.4450	0.611	2	107.5020	1.961	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	107.1740	0.986	2	107.1740	0.972	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,1|S<3>,2|H<1>}	O(SC[6a]N[6]O)	108.4903	2.478	4	108.2203	3.935	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.6805	0.616	2	108.2203	3.935	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	108.1765	0.069	2	108.1765	0.005	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	O(SC[6a]N[6]O)	109.0277	2.835	4	109.0277	8.035	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(SC[6a]N[6]O)	105.9625	0.239	4	106.0166	0.261	12	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	O(SC[6a]N[6]O)	106.0436	0.619	8	106.0166	0.261	12	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[6]O)	106.7185	0.579	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	107.4813	0.395	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(SC[6a]N[6]O)	106.0295	0.846	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	O(SC[6a]N[6]O)	106.0030	0.235	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[6]O)	106.2390	0.437	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.7268	0.313	10	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.4156	0.520	8	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|F<1>,2|H<1>}	O(SC[6a]N[6]O)	106.9145	0.312	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(SC[6a]N[6]O)	105.8750	0.279	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[6]O)	106.5670	0.607	6	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.8630	0.262	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.4567	0.219	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	O(SC[6a]N[6]O)	106.4584	0.433	14	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	O(SC[6a]N[6]O)	107.1060	0.696	6	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.6527	0.402	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.6846	0.233	22	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.0735	0.067	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[6]O)	106.3145	0.392	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	O(SC[6a]N[6]O)	106.7965	0.196	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6]O)	106.6960	0.171	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	O(SC[6a]N[6]O)	106.7737	0.396	6	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>}	O(SC[6a]N[6]O)	106.6560	0.116	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>}	O(SC[6a]N[6]O)	106.5510	0.322	22	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	O(SC[6a]N[6]O)	106.3025	0.043	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.1672	0.269	4	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>}	O(SC[6a]N[6]O)	106.7998	0.824	6	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[6a]N[6]O)	106.2570	0.300	2	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.5595	0.370	8	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.4766	0.570	10	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	O(SC[6a]N[6]O)	106.2487	0.382	10	106.5735	0.220	176	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	107.7862	2.131	4	107.7862	4.540	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	O(SC[6a]N[6]O)	106.5670	0.410	2	106.5088	0.121	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.4797	0.378	4	106.5088	0.121	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO){2|C<4>,3|H<1>,4|C<3>}	O(SC[6a]N[6]O)	107.7108	1.416	4	107.7108	2.005	4	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[6]O)	107.4663	0.480	4	107.2611	0.255	12	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	107.0165	0.433	2	107.2611	0.255	12	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	107.2058	0.568	6	107.2611	0.255	12	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	109.0605	2.610	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.4440	0.757	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	106.9850	2.291	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[6]O)	106.8785	0.632	8	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[6]O)	106.6495	0.445	4	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.7762	0.572	6	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]N[6]O)	106.7660	0.021	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>,4|H<1>}	O(SC[6a]N[6]O)	106.6690	0.024	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.7950	1.575	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[6]O)	107.2560	0.354	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	105.9930	0.335	2	106.8888	0.986	34	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	O(SC[6a]N[6]O)	107.1500	0.007	2	107.1500	0.000	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO){2|H<1>,6|C<3>}	O(SC[6a]N[6]O)	107.3755	1.672	8	107.3755	2.795	8	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]N[6]O)	106.6025	0.339	2	105.7723	0.484	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6]O)	105.3572	0.281	4	105.7723	0.484	6	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]N[6]O)	106.4365	0.302	2	106.4365	0.091	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]N[6]O)	106.7700	0.310	2	106.7700	0.096	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[6]O)	107.9155	2.770	2	107.9155	7.671	2	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO){1|C<4>,2|S<4>}	O(SC[6a]N[6]O)	105.4270	0.814	3	106.2675	0.412	15	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO){1|S<4>,2|C<4>}	O(SC[6a]N[6]O)	106.4777	0.404	12	106.2675	0.412	15	106.8206	1.011	653	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[4,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(SC[6a]N[6]O)	106.1775	0.944	2	106.1775	0.891	2	106.1775	0.891	2	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO){2|H<1>,4|C<4>}	O(SC[6a]N[6]O)	108.3530	2.288	2	108.3530	5.236	2	107.4430	2.849	4	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.5330	0.004	2	106.5330	0.000	2	107.4430	2.849	4	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>,4|H<1>}	O(SC[6a]N[6]O)	106.8405	0.572	2	106.8405	0.327	2	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.0980	0.263	4	106.3702	0.116	8	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){3|H<1>,4|C<3>}	O(SC[6a]N[6]O)	106.6425	0.062	4	106.3702	0.116	8	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(SC[6a]N[6]O)	106.7482	0.354	4	106.7482	0.125	4	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	O(SC[6a]N[6]O)	106.8990	0.885	4	106.7952	0.359	8	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	O(SC[6a]N[6]O)	106.6915	0.161	4	106.7952	0.359	8	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	O(SC[6a]N[6]O)	107.7450	2.110	2	107.7450	4.452	2	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	107.0705	0.062	2	107.0705	0.004	2	106.7550	0.474	26	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,5|C<4>}	O(SC[6a]N[6]O)	108.6610	0.150	2	108.6610	0.022	2	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[6]O)	106.7765	2.126	2	106.7765	4.521	2	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[6]O)	107.5330	1.645	4	107.5330	2.705	4	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(SC[6a]N[6]O)	106.8640	1.587	2	106.8640	2.518	2	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	O(SC[6a]N[6]O)	107.6620	0.462	2	107.6620	0.214	2	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[6]O)	107.2965	0.433	2	106.9028	0.356	12	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,5|H<1>}	O(SC[6a]N[6]O)	106.8765	0.316	2	106.9028	0.356	12	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|H<1>,4|C<4>}	O(SC[6a]N[6]O)	106.5747	0.479	4	106.9028	0.356	12	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|F<1>,2|O<2>,4|H<1>}	O(SC[6a]N[6]O)	106.9310	1.434	2	106.9028	0.356	12	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	O(SC[6a]N[6]O)	107.1635	0.063	2	106.9028	0.356	12	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	O(SC[6a]N[6]O)	106.8280	0.509	2	106.8280	0.259	2	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[6]O)	105.6490	0.774	4	105.6490	0.599	4	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,8|H<1>}	O(SC[6a]N[6]O)	108.3440	1.766	2	109.0861	2.414	10	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	O(SC[6a]N[6]O)	109.3868	1.766	6	109.0861	2.414	10	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	O(SC[6a]N[6]O)	108.9260	1.151	2	109.0861	2.414	10	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[6]O)	109.2943	3.317	4	109.2943	11.005	4	107.6633	3.174	44	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(NCC)(O)2	N[6](C[6]C[6]HH)2(SNOO)	O(SN[6]NO)	S(N[6]C[6]2)(NCC)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|C<4>,4|H<1>}	O(SN[6]NO)	106.2150	0.016	2	106.2150	0.000	2	106.1282	0.141	8	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO)	O(SN[6]NO)	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO){2|C<3>,2|H<1>}	O(SN[6]NO)	105.8340	0.430	2	105.8340	0.185	2	106.1282	0.141	8	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6]HH)2(SNOO)	O(SN[6]NO)	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|N<3>,4|H<1>}	O(SN[6]NO)	106.2320	0.436	4	106.2320	0.190	4	106.1282	0.141	8	106.8622	1.153	743	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:3:2:1:	4:4:4:	4:	C[6a]-3:N[6]-3:N-2:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	N[6](C[6]C[6]HH)2(SC[6a]NO)	O(SC[6a]N[6]N)	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	N[6](C[6]C[6]HH)2(SC[6a]NO){1|O<2>,4|H<1>}	O(SC[6a]N[6]N)	104.6700	0.000	1	104.6700	0.000	1	104.6700	0.000	1	104.6700	0.000	1	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(CC3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SCOO){1|H<1>,1|O<2>,4|C<3>}	O(SN[6]CO)	107.4135	0.012	2	107.4135	0.000	2	107.8432	0.940	8	107.8432	0.940	8	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO){1|C<4>,2|C<3>,3|H<1>}	O(SN[6]CO)	109.0645	0.868	2	109.0645	0.753	2	107.8432	0.940	8	107.8432	0.940	8	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:	S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO){1|C<4>,2|C<3>,3|H<1>}	O(SN[6]CO)	107.4475	0.784	4	107.4475	0.615	4	107.8432	0.940	8	107.8432	0.940	8	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:3:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO){2|C<4>,2|H<1>}	O(SN[6]CO)	106.7035	0.037	2	106.7035	0.001	2	106.7035	0.001	2	106.7035	0.001	2	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CCCH)(O)2	N[6](C[6]C[6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CCCH)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	O(SN[6]CO)	106.1320	0.044	2	106.1320	0.002	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]C[6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	O(SN[6]CO)	106.8945	0.064	2	106.8945	0.004	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]N[6,6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]N[6,6]HH)2(SCOO){1|S<4>,2|C<4>}	O(SN[6]CO)	106.3325	0.616	2	106.3325	0.379	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	O(SN[6]CO)	109.9210	0.779	2	109.9210	0.607	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO){1|C<3>,1|N<3>,2|H<1>}	O(SN[6]CO)	109.9190	0.853	2	109.9190	0.727	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO){1|H<1>,1|N<3>,4|C<3>}	O(SN[6]CO)	107.0935	0.753	2	107.0935	0.567	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	O(SN[6]CO)	106.7485	0.865	2	106.7485	0.748	2	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	O(SN[6]CO)	106.6773	0.280	4	106.7442	0.081	5	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	3:4:1:1:	4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<4>,4|H<1>}	O(SN[6]CO)	107.0120	0.000	1	106.7442	0.081	5	107.3581	2.107	19	107.3581	2.107	19	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	O(SN[6]CO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(SN[6]CO)	106.8385	0.616	2	106.8385	0.379	2	106.6565	0.102	6	107.0038	0.603	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SCOO)	O(SN[6]CO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	O(SN[6]CO)	106.5655	0.103	4	106.5655	0.011	4	106.6565	0.102	6	107.0038	0.603	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C[3]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO)	O(SC[3]N[6]O)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO){1|N<3>,2|H<1>,3|C<3>}	O(SC[3]N[6]O)	107.1570	0.505	2	107.1570	0.255	2	107.1570	0.255	2	107.0038	0.603	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C[5]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO)	O(SC[5]N[6]O)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	O(SC[5]N[6]O)	108.3765	0.889	2	108.3765	0.790	2	107.4483	1.434	4	107.0038	0.603	12	106.8132	1.345	1036	106.8127	1.334	1046
952	856	863	0:SP3_SP2_SP3	S	N[6]	O	4:3:1:1:	4:4:4:	4:	C[5]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO)	O(SC[5]N[6]O)	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	O(SC[5]N[6]O)	106.5200	0.256	2	106.5200	0.066	2	107.4483	1.434	4	107.0038	0.603	12	106.8132	1.345	1036	106.8127	1.334	1046