952	542	727	0:SP3_SP2_SP3	S	N[5]	C[5a]	3:3:1:1:	4:4:4:	3:2:4:	C[5a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[5a]-3:S[5a]-2:S-4:	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO){4|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	107.7670	0.000	1	107.7670	0.000	1	107.7670	0.000	1	107.7670	0.000	1	107.7670	0.000	1	107.7670	0.000	1
952	542	762	0:SP3_SP2_SP2	S	N[5]	C[6]	3:3:1:1:	3:3:4:	2:2:4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6]-2:C[6]-2:S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO)	C[6](C[6]C[6])2(SN[5]OO)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO){2|C<2>}	C[6](C[6]C[6])2(SN[5]OO){1|C<3>}	104.4240	0.436	2	104.4240	0.190	2	105.3072	1.806	4	105.3072	1.806	4	105.0582	1.665	5	105.0582	1.665	5
952	542	762	0:SP3_SP2_SP2	S	N[5]	C[6]	3:3:1:1:	3:3:4:	2:2:4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6]-2:C[6]-2:S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6])(C[5]C[5]N[5])(SC[6]OO)	C[6](C[6]C[6])2(SN[5]OO)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6])(C[5]C[5]N[5])(SC[6]OO){1|Fe<10>,1|Pd<4>,2|C<2>,3|C<3>}	C[6](C[6]C[6])2(SN[5]OO){1|C<3>}	106.1905	1.452	2	106.1905	2.107	2	105.3072	1.806	4	105.3072	1.806	4	105.0582	1.665	5	105.0582	1.665	5
952	542	762	0:SP3_SP2_SP2	S	N[5]	C[6]	3:3:1:1:	4:3:4:	3:3:4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)	C[6](C[6]C[6]H)2(SN[5]OO)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO){4|H<1>}	C[6](C[6]C[6]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.0620	0.000	1	104.0620	0.000	1	104.0620	0.000	1	104.0620	0.000	1	105.0582	1.665	5	105.0582	1.665	5
952	542	762	0:SP3_SP2_SP3	S	N[5]	C[6]	3:3:1:1:	4:4:4:	3:2:4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6]-3:C[6]-2:S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO)	C[6](C[6]C[6]H)(C[6]C[6])(SN[5]OO)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]H)(C[6]C[6])(SN[5]OO){1|C<3>,2|H<1>}	108.3740	0.000	1	108.3740	0.000	1	108.3740	0.000	1	108.3740	0.000	1	108.3975	0.001	2	108.3975	0.001	2
952	542	762	0:SP3_SP2_SP3	S	N[5]	C[6]	3:3:1:1:	4:4:4:	3:3:4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO)	C[6](C[6]C[6]H)2(SN[5]OO)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4210	0.000	1	108.4210	0.000	1	108.4210	0.000	1	108.4210	0.000	1	108.3975	0.001	2	108.3975	0.001	2
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:2:1:1:	3:3:4:	4:	N[5]-3:N-2:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(NN)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SNOO)	O(SN[5]NO)	S(N[5]C[5]2)(NN)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SNOO){2|H<1>}	O(SN[5]NO)	105.3143	0.367	4	105.3143	0.135	4	105.3143	0.135	4	105.3143	0.135	4	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:2:1:1:	4:3:4:	4:	N[5]-3:O-2:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(OC)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3)	O(SN[5]OO)	S(N[5]C[5]2)(OC)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3){1|C<4>,1|H<1>}	O(SN[5]OO)	109.1830	0.625	2	109.1830	0.391	2	109.1830	0.391	2	109.1830	0.391	2	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	2:2:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S[5]-2:S[5]-2:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	O(SC[6a]N[5]O)	107.2615	5.130	2	107.2615	26.318	2	107.2615	26.318	2	107.2615	26.318	2	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO){2|C<2>}	O(SC[6]N[5]O)	106.3120	0.365	4	106.3120	0.133	4	106.1382	2.134	8	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6])(C[5]C[5]N[5])(SC[6]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6])(C[5]C[5]N[5])(SC[6]OO){1|Fe<10>,1|Pd<4>,2|C<2>,3|C<3>}	O(SC[6]N[5]O)	105.9645	2.183	4	105.9645	4.766	4	106.1382	2.134	8	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]O)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]O)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.7825	0.175	2	106.7825	0.031	2	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|Rh<5>,1|H<1>}	O(SC[6a]N[5]O)	105.3212	1.937	4	105.3212	3.753	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.2117	1.346	4	106.2117	1.811	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	106.6410	0.385	4	106.6410	0.149	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.6695	4.002	2	105.5318	5.958	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	105.3940	1.336	2	105.5318	5.958	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5]O)	104.9760	1.370	4	104.9760	1.876	4	105.8315	2.381	22	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	105.8980	1.119	2	105.8980	1.251	2	105.8980	1.251	2	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5,6])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	105.8025	0.900	2	105.8025	0.810	2	105.8025	0.810	2	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C[6])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.4335	0.863	2	106.4335	0.745	2	106.4335	0.745	2	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.7669	1.292	10	106.7669	1.669	10	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.0310	1.502	2	106.0310	2.256	2	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.3660	0.099	2	106.1815	0.053	4	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.9970	0.120	2	106.1815	0.053	4	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	106.5170	0.843	2	106.5276	0.785	12	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.4355	0.754	6	106.5276	0.785	12	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.9845	1.807	2	106.5276	0.785	12	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3575	1.136	2	106.5276	0.785	12	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	105.8650	2.604	2	105.8650	6.779	2	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.4933	1.605	4	106.4933	2.575	4	106.4850	1.301	34	106.2022	1.697	70	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.3595	0.197	2	105.3595	0.039	2	105.3595	0.039	2	104.9940	0.437	4	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:O[5]-2:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]C)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]C)(SC[6a]OO)(O[5]C[5]){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	104.6285	0.859	2	104.6285	0.738	2	104.6285	0.738	2	104.9940	0.437	4	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.6930	1.394	2	106.6930	1.944	2	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	106.1820	2.758	2	106.1820	7.605	2	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.2400	1.651	4	106.2400	2.725	4	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.1470	1.213	2	106.1470	1.472	2	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5380	2.179	2	106.7202	3.374	4	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.9025	2.289	2	106.7202	3.374	4	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.8660	2.987	2	106.8660	8.921	2	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.8637	1.116	4	105.8637	1.245	4	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	106.0220	2.596	2	106.0220	6.742	2	106.3235	2.446	22	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	105.9218	1.190	4	105.9218	1.417	4	106.0698	1.334	6	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.3660	1.469	2	106.3660	2.159	2	106.0698	1.334	6	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[5]O)	106.0445	1.487	2	106.0445	2.211	2	105.3577	1.435	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	O(SC[6a]N[5]O)	104.6710	0.457	2	104.6710	0.209	2	105.3577	1.435	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.6855	0.728	2	105.6855	0.529	2	105.8822	0.923	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.0790	1.444	2	106.0790	2.085	2	105.8822	0.923	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.7255	0.224	2	107.7255	0.050	2	107.0772	0.992	5	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|H<1>}	O(SC[6a]N[5]O)	106.6450	1.121	3	106.6450	1.258	3	107.0772	0.992	5	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[3,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(SC[6a]OO){1|O<1>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.0920	1.034	2	106.0920	1.069	2	106.0920	1.069	2	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[4,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.4260	0.536	2	106.4920	3.999	4	106.4920	3.999	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[4,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5580	3.420	2	106.4920	3.999	4	106.4920	3.999	4	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	O(SC[6a]N[5]O)	106.2920	0.704	2	106.2920	0.496	2	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.9795	1.573	2	105.7329	0.783	8	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.2340	1.065	2	105.7329	0.783	8	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	105.3590	0.480	4	105.7329	0.783	8	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.4795	0.482	2	106.4795	0.232	2	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.3355	0.807	6	106.3355	0.651	6	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	O(SC[6a]N[5]O)	106.3345	4.188	2	106.3345	17.541	2	106.1044	1.520	20	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5]O)	105.5960	0.751	2	105.6702	1.188	4	106.3359	4.124	8	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.7445	1.726	2	105.6702	1.188	4	106.3359	4.124	8	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	108.5615	3.180	2	108.5615	10.112	2	106.3359	4.124	8	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.4415	1.382	2	105.4415	1.911	2	106.3359	4.124	8	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.6170	0.129	2	106.6170	0.017	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2065	0.129	2	106.2065	0.017	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.8870	0.252	4	106.8870	0.063	4	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[5]O)	106.2600	2.117	2	106.2600	4.482	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]N[5]O)	106.7075	0.057	2	106.7075	0.003	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|B<3>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.1645	1.068	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	108.4070	4.289	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.1117	0.558	12	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.8845	0.327	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.1995	1.119	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.2900	1.058	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3925	0.610	8	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.9605	1.675	2	106.2591	1.394	32	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.0705	1.156	2	106.0178	0.548	4	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	105.9650	0.544	2	106.0178	0.548	4	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.5065	1.381	2	106.0853	0.664	6	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.8960	0.136	2	106.0853	0.664	6	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.8535	0.927	2	106.0853	0.664	6	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|N<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.3602	0.505	4	105.3602	0.255	4	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.4815	0.206	2	106.4815	0.042	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	O(SC[6a]N[5]O)	105.4633	1.151	4	105.4633	1.324	4	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3050	0.137	2	106.3050	0.019	2	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.5965	1.159	2	106.4133	0.442	6	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3218	0.506	4	106.4133	0.442	6	106.2132	0.963	72	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	O(SC[6a]N[5]O)	107.5680	4.811	2	107.5680	23.147	2	107.5680	23.147	2	106.2369	1.643	149	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:2:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S[5]-2:S-4:	S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	105.3905	0.527	2	105.3905	0.278	2	105.2825	0.115	4	105.2825	0.115	4	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:2:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S[5]-2:S-4:	S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	105.1745	0.148	2	105.1745	0.022	2	105.2825	0.115	4	105.2825	0.115	4	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO){4|H<1>}	O(SC[6]N[5]O)	107.2580	1.848	2	107.2580	3.416	2	107.2580	3.416	2	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO){3|H<1>}	O(SC[6a]N[5]O)	106.3090	3.796	2	106.3090	14.408	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.5975	2.617	2	105.5975	6.849	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.3350	1.942	2	106.3350	3.770	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.0615	2.545	2	106.2843	4.181	4	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.5070	2.423	2	106.2843	4.181	4	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.3110	2.918	2	106.3110	8.512	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.1245	2.641	2	106.1245	6.975	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	O(SC[6a]N[5]O)	107.2195	3.099	2	107.2195	9.605	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	106.3685	5.380	2	106.3685	28.948	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	105.6815	1.972	2	105.6815	3.889	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.1559	2.089	8	106.1559	4.362	8	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.7090	1.201	2	106.7090	1.442	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.4202	1.890	6	106.4202	3.572	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5]O)	106.4650	2.841	2	106.4650	8.072	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	105.8210	2.325	2	105.8210	5.405	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.3780	1.499	2	106.3780	2.247	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.0400	2.448	2	106.0400	5.993	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	106.1072	1.507	16	106.1072	2.271	16	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	106.4965	1.566	2	106.4965	2.453	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.0116	1.714	12	106.0116	2.937	12	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.0670	2.311	2	106.0670	5.340	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.2220	3.181	2	106.2220	10.116	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	105.9875	2.713	2	105.9875	7.361	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){3|H<1>}	O(SC[6a]N[5]O)	105.9725	1.324	2	105.9725	1.754	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,3|H<1>}	O(SC[6a]N[5]O)	106.5360	2.326	2	106.7069	3.855	8	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.4070	0.580	2	106.7069	3.855	8	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.4065	3.628	2	106.7069	3.855	8	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	107.4780	2.543	2	106.7069	3.855	8	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	105.8683	2.086	4	105.8683	4.353	4	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	106.3448	1.503	4	105.8522	4.374	30	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.0547	2.828	6	105.8522	4.374	30	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	105.6929	2.031	20	105.8522	4.374	30	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	105.1535	1.952	2	105.1535	3.812	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	105.6620	0.427	2	105.6620	0.182	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.6320	2.413	2	106.3867	1.726	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.0795	1.559	2	106.3867	1.726	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	O(SC[6a]N[5]O)	106.4485	0.244	2	106.3867	1.726	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.3835	0.527	2	106.6598	0.297	4	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.9360	0.554	2	106.6598	0.297	4	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.1985	2.980	2	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.9985	1.675	2	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.4170	1.435	6	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.3932	2.107	6	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.1600	2.613	2	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.2043	2.405	6	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){3|C<3>}	O(SC[6a]N[5]O)	106.2085	2.741	2	106.2776	3.516	26	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.6135	1.217	2	105.6135	1.481	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	O(SC[6a]N[5]O)	105.7850	3.709	2	105.7850	13.760	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	105.9890	2.499	2	105.8805	6.623	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	105.8263	2.991	4	105.8805	6.623	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	106.0135	3.792	2	106.0135	14.381	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|F<1>,3|C<3>}	O(SC[6a]N[5]O)	107.3865	1.802	2	107.3865	3.249	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]N[5]O)	105.9472	1.304	8	106.0206	1.816	10	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3140	2.055	2	106.0206	1.816	10	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0010	1.211	2	106.0010	1.465	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	105.6538	2.336	4	105.8430	3.610	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	106.2215	1.117	2	105.8430	3.610	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.4435	1.057	2	106.4435	1.118	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|Pd<4>,1|H<1>,5|C<3>}	O(SC[6a]N[5]O)	107.1655	1.505	2	107.1655	2.266	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.7100	1.018	2	106.7100	1.037	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[5]O)	105.5375	1.636	2	105.5375	2.675	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0775	3.068	2	106.0775	9.413	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	O(SC[6a]N[5]O)	105.9360	0.663	2	105.9360	0.440	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.1750	1.921	2	105.6052	2.083	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.3203	1.385	4	105.6052	2.083	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	O(SC[6a]N[5]O)	105.4875	2.309	2	105.4875	5.330	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	O(SC[6a]N[5]O)	105.8635	1.562	2	105.8635	2.440	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0265	0.352	6	106.0265	0.124	6	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	105.7580	0.430	2	105.7580	0.185	2	106.1122	3.084	226	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,6]C[3,5,5,6]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,6]C[3,5,5,6]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,4|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.1460	0.513	2	106.1460	0.264	2	106.1460	0.264	2	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[6a]N[3])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[6a]N[3])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.1765	0.121	2	106.1765	0.015	2	106.1765	0.015	2	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>,4|C<4>}	O(SC[6a]N[5]O)	107.7500	2.396	2	107.7500	5.739	2	106.8868	3.194	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,4|C<4>}	O(SC[6a]N[5]O)	106.0800	0.225	2	106.9140	3.221	4	106.8868	3.194	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<4>,4|C<3>}	O(SC[6a]N[5]O)	107.7480	2.613	2	106.9140	3.221	4	106.8868	3.194	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	O(SC[6a]N[5]O)	105.9690	1.943	2	105.9690	3.776	2	106.8868	3.194	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	106.2565	2.403	2	106.2565	5.777	2	106.3702	1.949	4	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.4840	0.134	2	106.4840	0.018	2	106.3702	1.949	4	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.3805	0.422	2	106.3805	0.178	2	106.2506	0.449	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	O(SC[6a]N[5]O)	106.8605	1.150	2	106.8605	1.324	2	106.2506	0.449	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	106.1075	0.325	2	106.1075	0.105	2	106.2506	0.449	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	105.6540	0.049	2	105.6540	0.002	2	106.2506	0.449	8	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO){2|C<3>,3|C<4>}	O(SC[6a]N[5]O)	105.8280	0.174	2	105.8280	0.030	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.8020	3.711	2	105.8020	13.771	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.2030	1.588	2	107.2030	2.522	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.0230	0.485	2	106.0230	0.235	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.8470	1.030	2	105.8470	1.060	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	107.0605	4.762	2	107.0605	22.680	2	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.0699	1.293	8	105.1623	1.500	16	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.9720	2.014	2	105.1623	1.500	16	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|N<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.7195	1.814	2	105.1623	1.500	16	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.8340	0.899	2	105.1623	1.500	16	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.4930	0.663	2	105.1623	1.500	16	105.6472	2.810	28	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[5]O)	105.8495	0.243	2	105.8495	0.059	2	107.0505	3.578	6	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,3|H<1>,5|C<3>}	O(SC[6a]N[5]O)	107.6510	2.122	4	107.6510	4.502	4	107.0505	3.578	6	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.2690	0.025	2	106.2690	0.001	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,5|H<1>}	O(SC[6a]N[5]O)	106.6735	2.466	2	106.6735	6.080	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.4372	2.220	10	106.3287	4.210	12	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){3|C<4>,4|H<1>}	O(SC[6a]N[5]O)	105.7865	1.124	2	106.3287	4.210	12	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	105.9680	3.735	2	106.1587	10.886	4	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3495	4.308	2	106.1587	10.886	4	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.5675	1.906	2	106.5675	3.632	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.1110	1.703	2	106.1110	2.899	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	O(SC[6a]N[5]O)	106.2295	2.642	2	106.2295	6.983	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.4290	2.215	2	106.4290	4.905	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3500	1.854	2	106.3500	3.437	2	106.3280	3.707	30	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO)	O(SN[5]NO)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO){2|H<1>}	O(SN[5]NO)	107.6765	3.730	2	107.6765	13.913	2	107.6765	13.913	2	106.1532	3.057	318	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5]){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	104.9015	1.814	2	104.9015	3.290	2	104.9015	3.290	2	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|C<3>,6|H<1>}	O(SC[6a]N[5]O)	108.4050	4.605	2	108.4050	21.203	2	106.6350	11.904	4	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5]){1|N<3>,3|C<3>}	O(SC[6a]N[5]O)	104.8650	1.406	2	104.8650	1.976	2	106.6350	11.904	4	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<1>}	O(SC[6a]N[5]O)	105.3000	1.226	2	105.8193	1.237	6	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.3980	1.570	2	105.8193	1.237	6	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	105.7600	1.000	2	105.8193	1.237	6	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.7315	1.505	2	105.7315	2.266	2	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5]){3|H<1>}	O(SC[6a]N[5]O)	105.4505	2.153	2	105.4505	4.636	2	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.9890	0.400	2	105.9890	0.160	2	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.1395	2.228	2	105.8451	1.296	8	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.6530	1.245	2	105.8451	1.296	8	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	O(SC[6a]N[5]O)	105.7940	0.876	4	105.8451	1.296	8	105.8010	1.193	20	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,3|C<3>}	O(SC[6a]N[5]O)	103.8670	1.802	2	103.8670	3.246	2	103.8670	3.246	2	105.7177	2.837	28	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	O(SC[6a]N[5]O)	107.3865	1.037	2	107.3865	1.076	2	107.3865	1.076	2	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	O(SC[6a]N[5]O)	106.8965	0.097	2	106.8965	0.009	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	108.3925	0.589	2	108.3925	0.347	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.6160	0.597	2	106.6160	0.356	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.4690	0.000	1	106.4690	0.000	1	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO){6|C<3>}	O(SC[6a]N[5]O)	106.7060	0.058	2	106.7060	0.003	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	105.7795	0.491	2	105.7795	0.242	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.3540	1.138	2	107.4610	0.468	6	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	107.5145	0.580	4	107.4610	0.468	6	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.6590	0.291	2	107.3080	2.157	8	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5110	0.823	2	107.3080	2.157	8	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	108.0310	1.838	4	107.3080	2.157	8	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.5795	1.324	2	107.5795	1.754	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	108.0935	0.911	2	107.6280	0.684	4	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	107.1625	0.596	2	107.6280	0.684	4	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	107.9170	0.904	2	107.9170	0.817	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.4920	2.018	2	107.4920	4.073	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2310	0.341	2	106.4495	0.496	4	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.6680	1.086	2	106.4495	0.496	4	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	O(SC[6a]N[5]O)	106.3495	0.534	2	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	108.6040	1.683	2	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.4380	0.143	2	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[5]O)	107.4595	1.867	2	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	107.0325	0.483	2	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.4670	0.000	1	107.2031	1.367	11	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.7960	0.901	2	107.7960	0.812	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.8050	1.071	2	106.8050	1.146	2	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	O(SC[6a]N[5]O)	106.5627	0.840	4	106.5627	0.706	4	107.1630	1.099	58	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	107.0635	0.630	2	107.0635	0.397	2	107.0635	0.397	2	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.0645	2.726	2	107.0645	7.431	2	107.1628	2.499	12	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(SC[6a]N[5]O)	107.2575	0.035	2	107.2575	0.001	2	107.1628	2.499	12	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	O(SC[6a]N[5]O)	107.3572	1.858	6	107.3572	3.451	6	107.1628	2.499	12	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	O(SC[6a]N[5]O)	106.5830	1.365	2	106.5830	1.862	2	107.1628	2.499	12	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO){2|C<3>,2|H<1>,5|C<4>}	O(SC[6a]N[5]O)	107.4525	2.081	2	107.4525	4.331	2	107.4525	4.331	2	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.7820	2.227	2	107.7820	4.961	2	107.5464	2.601	14	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.2400	0.617	6	107.2400	0.381	6	107.5464	2.601	14	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,7|H<1>}	O(SC[6a]N[5]O)	108.5800	3.848	2	107.9460	5.719	4	107.5464	2.601	14	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	O(SC[6a]N[5]O)	107.3120	0.861	2	107.9460	5.719	4	107.5464	2.601	14	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	107.4305	2.907	2	107.4305	8.450	2	107.5464	2.601	14	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	In[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	109.6350	3.859	2	109.6350	14.895	2	109.6350	14.895	2	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO)	O(SN[5]NO)	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO){2|C<3>,2|H<1>}	O(SN[5]NO)	106.7980	0.783	2	106.7980	0.614	2	106.7980	0.614	2	107.2737	1.709	94	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO){1|C<4>,1|H<1>,3|C<3>}	O(SN[5]CO)	106.4225	0.972	4	106.4225	0.944	4	106.4225	0.944	4	106.5199	5.416	8	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO){1|C<3>}	O(SN[5]CO)	106.6172	3.416	4	106.6172	11.669	4	106.6172	11.669	4	106.5199	5.416	8	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	O(SN[5]CO)	107.1134	1.059	8	107.1134	1.122	8	107.1134	1.122	8	107.0812	3.445	18	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CF3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CF3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	O(SN[5]CO)	109.2930	4.332	2	109.2930	18.764	2	107.0555	5.633	10	107.0812	3.445	18	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){2|C<3>,3|H<1>}	O(SN[5]CO)	106.8468	0.965	4	106.8468	0.931	4	107.0555	5.633	10	107.0812	3.445	18	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO){3|C<3>}	O(SN[5]CO)	106.1455	2.283	4	106.1455	5.214	4	107.0555	5.633	10	107.0812	3.445	18	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	O(SN[5]CO)	106.5715	0.971	2	106.5715	0.943	2	106.5555	2.267	4	106.8432	3.946	20	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO){1|C<4>,2|C<3>,4|H<1>}	O(SN[5]CO)	106.5395	2.420	2	106.5395	5.858	2	106.5555	2.267	4	106.8432	3.946	20	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:P[5]-3:S-4:	S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	O(SN[5]CO)	109.8745	2.263	2	109.8745	5.123	2	109.8745	5.123	2	106.8432	3.946	20	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO){1|C<2>,2|C<3>}	O(SN[5]CO)	106.3508	0.943	4	106.3508	0.889	4	106.4924	3.278	14	106.8432	3.946	20	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO){1|C<3>,2|H<1>}	O(SN[5]CO)	106.5490	2.104	10	106.5490	4.426	10	106.4924	3.278	14	106.8432	3.946	20	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(CC3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CC3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	O(SN[5]CO)	108.0635	1.578	2	108.0635	2.489	2	108.0635	2.489	2	107.6930	1.270	14	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	O(SN[5]CO)	107.1760	0.721	2	107.1760	0.520	2	107.6313	1.246	12	107.6930	1.270	14	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO){2|C<3>,4|H<1>}	O(SN[5]CO)	109.7490	0.310	2	109.7490	0.096	2	107.6313	1.246	12	107.6930	1.270	14	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP2	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	O(SN[5]CO)	107.2156	0.576	8	107.2156	0.332	8	107.6313	1.246	12	107.6930	1.270	14	106.3720	2.673	735	106.3720	2.673	735
952	542	863	0:SP3_SP2_SP3	S	N[5,5]	O	3:3:1:1:	4:4:4:	4:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO)	O(SN[5,5]C[6a]O)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO){2|H<1>,4|C<3>}	O(SN[5,5]C[6a]O)	105.0875	0.288	2	105.0875	0.083	2	105.2763	0.082	4	105.2763	0.082	4	105.2763	0.082	4	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,5]	O	3:3:1:1:	4:4:4:	4:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO)	O(SN[5,5]C[6a]O)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SN[5,5]C[6a]O)	105.4650	0.141	2	105.4650	0.020	2	105.2763	0.082	4	105.2763	0.082	4	105.2763	0.082	4	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|N<3>,5|H<1>}	O(SN[5,6]C[6a]O)	106.0075	0.207	2	106.1350	0.373	10	106.1350	0.373	10	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<3>,5|H<1>}	O(SN[5,6]C[6a]O)	106.3120	0.870	2	106.1350	0.373	10	106.1350	0.373	10	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<4>,5|H<1>}	O(SN[5,6]C[6a]O)	106.1185	0.702	6	106.1350	0.373	10	106.1350	0.373	10	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(SN[5,6]C[6a]O)	105.2695	0.409	2	105.2695	0.168	2	105.2080	0.648	6	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	O(SN[5,6]C[6a]O)	105.3600	0.378	2	105.3600	0.143	2	105.2080	0.648	6	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	O(SN[5,6]C[6a]O)	104.9945	1.668	2	104.9945	2.782	2	105.2080	0.648	6	105.7874	0.655	16	105.7874	0.655	16	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:2:1:1:	4:4:4:	4:	N[5]-3:O-2:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[4,5]C[5])(OC)(O)2	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3)	O(SN[5]OO)	S(N[5]C[4,5]C[5])(OC)(O)2	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3){1|C<3>,1|C<4>,7|H<1>}	O(SN[5]OO)	110.1597	0.664	3	110.1597	0.441	3	110.1597	0.441	3	110.3196	1.755	5	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:2:1:1:	4:4:4:	4:	N[5]-3:O-2:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3)	O(SN[5]OO)	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3){1|C<3>,2|C<4>,7|H<1>}	O(SN[5]OO)	110.5595	2.439	2	110.5595	5.948	2	110.5595	5.948	2	110.3196	1.755	5	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	2:2:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S[5]-2:S[5]-2:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	O(SC[6a]N[5]O)	104.6600	0.266	2	104.6600	0.071	2	104.6600	0.071	2	104.6600	0.071	2	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.4505	0.986	2	106.4505	0.973	2	106.7797	1.779	4	106.3603	0.819	12	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO){1|P<4>,3|C<3>}	O(SC[6a]N[5]O)	107.1090	1.983	2	107.1090	3.931	2	106.7797	1.779	4	106.3603	0.819	12	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]N[5]O)	106.2680	0.581	2	106.1506	0.374	8	106.1506	0.374	8	106.3603	0.819	12	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	O(SC[6a]N[5]O)	106.1008	0.167	4	106.1506	0.374	8	106.1506	0.374	8	106.3603	0.819	12	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.1330	1.469	2	106.1506	0.374	8	106.1506	0.374	8	106.3603	0.819	12	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.2980	1.096	2	105.2980	1.201	2	105.2980	1.201	2	105.2980	1.201	2	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.9445	0.981	4	106.9445	0.963	4	106.8926	0.888	10	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.1060	1.100	2	106.8580	1.017	6	106.8926	0.888	10	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.9560	1.164	2	106.8580	1.017	6	106.8926	0.888	10	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.5120	1.462	2	106.8580	1.017	6	106.8926	0.888	10	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5485	1.710	2	106.5485	2.926	2	106.2353	1.666	12	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.6690	0.972	4	106.6690	0.945	4	106.2353	1.666	12	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	O(SC[6a]N[5]O)	105.7725	2.255	2	105.8418	2.138	6	106.2353	1.666	12	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|I<1>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.4910	1.649	2	105.8418	2.138	6	106.2353	1.666	12	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2620	1.509	2	105.8418	2.138	6	106.2353	1.666	12	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[4,5]-3:C[5]-4:S-4:	S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	105.9750	0.139	2	105.9750	0.019	2	105.9750	0.019	2	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.3065	0.562	2	106.3065	0.316	2	106.3065	0.316	2	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.2867	0.874	6	105.2867	0.764	6	105.3244	0.820	8	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.4375	1.374	2	105.4375	1.888	2	105.3244	0.820	8	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3495	2.411	2	106.3495	5.811	2	106.4359	0.980	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.6324	0.861	10	106.6324	0.742	10	106.4359	0.980	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0850	0.632	2	106.0850	0.400	2	106.4359	0.980	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.8910	0.758	2	105.8910	0.575	2	106.4359	0.980	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5,6]-4:S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO){2|C<3>,3|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.4145	1.416	2	106.4145	2.006	2	106.4145	2.006	2	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	107.2398	1.838	4	106.2011	3.036	8	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|N<4>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	105.3470	1.151	2	106.2011	3.036	8	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	104.9780	1.013	2	106.2011	3.036	8	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|Br<1>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.9095	0.172	2	105.6983	0.105	4	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.4870	0.328	2	105.6983	0.105	4	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.2225	0.169	4	106.2225	0.029	4	106.0807	1.496	16	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(SC[6a]N[5]O)	105.9075	0.863	2	106.1582	0.618	4	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.4090	0.926	2	106.1582	0.618	4	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5]O)	105.4155	0.527	2	106.1963	0.592	13	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.8185	1.109	2	106.1963	0.592	13	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.6693	0.339	7	106.1963	0.592	13	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	O(SC[6a]N[5]O)	105.6995	1.158	2	106.1963	0.592	13	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.0590	0.000	1	105.0590	0.000	1	106.1247	0.598	18	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){4|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.5545	0.531	2	106.5545	0.282	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	106.1345	1.685	2	106.5480	1.642	4	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.9615	1.184	2	106.5480	1.642	4	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.6765	1.924	2	106.0811	0.844	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.1882	0.622	6	106.0811	0.844	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.2482	0.869	6	106.0811	0.844	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.6635	1.525	2	106.0811	0.844	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0210	0.454	2	106.1625	0.764	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.2940	0.880	2	106.1625	0.764	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.5235	1.802	2	106.1625	0.764	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.2947	0.826	6	106.1625	0.764	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2887	0.958	4	106.1625	0.764	16	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]N[5]O)	105.5825	0.066	2	105.5825	0.004	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.1173	0.270	6	106.1173	0.073	6	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.1335	0.114	2	106.1335	0.013	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3415	0.448	2	106.3415	0.200	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.6710	0.867	2	106.6710	0.752	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.7005	1.156	2	106.7005	1.337	2	106.1993	0.656	54	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5,6,6]-3:C[5]-4:S-4:	S-4:	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.6255	0.818	2	105.6255	0.669	2	105.6255	0.669	2	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	3:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5,6]-3:C[5]-4:S-4:	S-4:	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	O(SC[6a]N[5]O)	106.1875	3.491	4	106.1875	12.189	4	106.1875	12.189	4	106.1987	1.150	146	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:2:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	104.6215	1.429	2	104.6215	2.042	2	104.6215	2.042	2	104.6215	2.042	2	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	105.9675	0.969	2	105.9675	0.940	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	107.6575	6.127	2	107.6575	37.541	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.4040	1.765	2	106.4040	3.115	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.5145	1.282	2	106.5145	1.643	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO){1|I<1>,2|H<1>}	O(SC[6a]N[5]O)	106.4220	0.622	2	106.4220	0.387	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO){2|C<4>}	O(SC[6a]N[5]O)	106.6730	1.764	2	106.6730	3.110	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.0155	0.622	4	106.7457	1.414	6	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.2060	2.244	2	106.7457	1.414	6	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.9875	2.702	2	105.9875	7.300	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	O(SC[6a]N[5]O)	105.9765	1.299	2	105.9765	1.687	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.6405	0.029	2	105.9200	0.108	4	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.1995	0.107	2	105.9200	0.108	4	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	105.8505	2.244	2	105.8505	5.034	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.5925	2.046	2	106.5925	4.185	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.7653	2.054	4	105.7653	4.221	4	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.6215	1.558	2	105.6215	2.427	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.2725	3.395	2	106.8358	8.830	4	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	107.3990	3.701	2	106.8358	8.830	4	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.8995	0.104	2	105.8995	0.011	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	105.7498	1.154	4	105.7332	1.223	6	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	105.7000	1.454	2	105.7332	1.223	6	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){1|S<2>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.6300	2.270	2	106.6300	5.152	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.1045	1.753	2	106.1045	3.073	2	106.2608	2.765	52	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,3|C<3>,5|H<1>}	O(SC[6a]N[5]O)	106.2870	0.236	4	106.2870	0.055	4	106.2870	0.055	4	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	O(SC[6a]N[5]O)	105.5700	0.194	2	105.5700	0.038	2	105.5700	0.038	2	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.7925	0.159	2	106.7925	0.025	2	106.2704	0.495	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	106.3970	0.669	2	106.3970	0.447	2	106.2704	0.495	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.9460	0.815	4	105.9460	0.665	4	106.2704	0.495	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.7225	0.624	2	106.7225	0.390	2	105.6562	2.395	4	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.5900	1.499	2	104.5900	2.247	2	105.6562	2.395	4	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:N[5,6]-3:S-4:	S-4:	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	109.0100	4.282	2	109.0100	18.338	2	109.0100	18.338	2	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.4105	0.902	2	105.4105	0.813	2	105.4105	0.813	2	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5]O)	105.3810	0.136	2	105.3810	0.018	2	105.8377	0.347	4	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.2945	0.435	2	106.2945	0.189	2	105.8377	0.347	4	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.1600	2.376	2	107.1600	5.645	2	106.9475	2.570	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){2|C<4>,5|H<1>}	O(SC[6a]N[5]O)	107.1700	1.984	2	107.1700	3.937	2	106.9475	2.570	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	107.4035	2.433	2	107.4035	5.920	2	106.9475	2.570	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0565	0.544	2	106.0565	0.296	2	106.9475	2.570	8	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:N[5,6]-3:S-4:	S-4:	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.3165	0.846	2	104.3165	0.716	2	104.3165	0.716	2	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	104.7975	1.232	2	104.7975	1.519	2	104.7975	1.519	2	106.2293	2.556	90	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	O(SC[6a]N[5]O)	107.0480	4.646	2	107.0480	21.582	2	107.0480	21.582	2	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5]){3|C<4>,4|H<1>}	O(SC[6a]N[5]O)	108.6762	5.053	4	108.6762	25.531	4	108.6762	25.531	4	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	104.9680	0.701	2	106.6467	19.450	8	106.6467	19.450	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	108.7945	7.324	2	106.6467	19.450	8	106.6467	19.450	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.4123	4.724	4	106.6467	19.450	8	106.6467	19.450	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	108.4410	4.057	4	108.4410	16.460	4	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.4210	3.524	4	107.4210	12.415	4	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	105.9140	0.631	2	105.8690	0.314	4	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.8240	0.731	2	105.8690	0.314	4	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.7350	0.979	4	105.7350	0.959	4	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.4355	2.005	2	106.4355	4.019	2	106.8186	6.767	18	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5]){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.1790	1.915	4	104.1790	3.668	4	105.1326	9.200	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	104.2940	1.727	2	106.0862	15.373	4	105.1326	9.200	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:2:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.8785	5.503	2	106.0862	15.373	4	105.1326	9.200	8	106.6443	11.524	40	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO)	O(SC[5a]N[5]O)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO){4|H<1>}	O(SC[5a]N[5]O)	107.5110	0.206	2	107.5110	0.043	2	107.5110	0.043	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6]N[5]O)	106.5160	0.437	2	106.5160	0.191	2	106.5350	0.152	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO){1|C<3>,1|O<2>,2|H<1>}	O(SC[6]N[5]O)	106.5540	0.515	2	106.5540	0.265	2	106.5350	0.152	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	107.1570	0.007	2	107.1570	0.000	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	O(SC[6a]N[5]O)	107.5375	1.570	2	107.5375	2.466	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	107.3390	2.176	2	107.3390	4.737	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.2345	0.778	4	106.1723	0.400	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.1100	0.563	4	106.1723	0.400	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	107.8695	1.998	6	107.8695	3.994	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.4200	1.329	2	106.4200	1.767	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.4455	0.033	2	106.5152	0.087	28	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.4311	0.236	10	106.5152	0.087	28	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.5023	0.377	8	106.5152	0.087	28	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){3|C<4>}	O(SC[6a]N[5]O)	106.6508	0.297	8	106.5152	0.087	28	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,5|C<3>}	O(SC[6a]N[5]O)	106.6085	0.261	2	106.6085	0.068	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	O(SC[6a]N[5]O)	106.6440	0.957	2	106.4120	0.269	16	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.0885	0.728	4	106.4120	0.269	16	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	O(SC[6a]N[5]O)	106.7225	0.186	4	106.4120	0.269	16	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	106.5070	0.209	2	106.4120	0.269	16	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,3|C<3>}	O(SC[6a]N[5]O)	106.2615	0.349	4	106.4120	0.269	16	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.8023	0.985	6	106.8023	0.970	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	O(SC[6a]N[5]O)	106.6265	0.681	2	106.6265	0.464	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.4619	0.372	8	106.4619	0.138	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.2975	0.332	2	106.2975	0.110	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	O(SC[6a]N[5]O)	106.5705	1.015	2	106.5705	1.030	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.4030	0.044	2	106.4030	0.002	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.9135	2.125	2	106.6937	0.449	18	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	O(SC[6a]N[5]O)	106.7030	0.259	14	106.6937	0.449	18	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	107.4090	0.013	2	106.6937	0.449	18	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.3170	0.247	2	106.3170	0.061	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(SC[6a]N[5]O)	107.3620	3.270	2	107.6557	6.623	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	O(SC[6a]N[5]O)	107.7915	3.877	2	107.6557	6.623	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	107.8135	2.671	2	107.6557	6.623	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.7710	0.279	2	106.4900	1.912	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]N[5]O)	106.8495	1.626	4	106.4900	1.912	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.4845	0.360	4	106.4845	0.129	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	O(SC[6a]N[5]O)	105.6110	0.846	2	105.6110	0.715	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[5]O)	106.2680	0.454	2	106.2479	0.407	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,2|C<3>}	O(SC[6a]N[5]O)	105.9690	0.565	4	106.2479	0.407	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	106.7855	0.892	2	106.2479	0.407	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.0145	0.291	2	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.8575	1.203	2	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.4695	0.066	2	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.4382	0.806	4	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	O(SC[6a]N[5]O)	106.5984	0.314	16	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	105.6080	0.291	2	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[5]O)	106.6492	0.521	4	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.5965	0.209	2	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.7570	0.401	4	106.5275	0.249	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO){2|C<4>}	O(SC[6a]N[5]O)	106.7045	0.006	2	106.7045	0.000	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	107.0987	0.867	12	106.9004	0.373	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	O(SC[6a]N[5]O)	106.7986	0.463	20	106.9004	0.373	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.8430	0.396	6	106.9004	0.373	38	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.0600	1.236	2	107.0600	1.528	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.1975	0.957	2	106.5613	0.800	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.2953	0.064	4	106.5613	0.800	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]N[5]O)	107.4570	1.588	2	106.5613	0.800	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	107.0140	0.361	2	107.0140	0.130	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.7685	0.488	4	106.3326	0.283	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[5]O)	106.0420	0.336	6	106.3326	0.283	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.4375	0.248	2	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.4342	0.551	24	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5048	0.452	32	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.7532	0.098	4	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.9958	0.562	4	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.3812	0.458	4	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.5635	0.451	4	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.3180	0.137	2	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.7624	0.278	8	106.5352	0.218	84	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.2750	0.406	2	106.2750	0.165	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO){4|C<3>}	O(SC[6a]N[5]O)	106.4005	0.288	2	106.4005	0.083	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.4218	0.633	40	106.4218	0.401	40	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|O<2>,4|H<1>}	O(SC[6a]N[5]O)	106.5110	1.072	4	106.5110	1.148	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	109.4942	2.319	6	109.4942	5.376	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	108.7420	2.185	2	108.7420	4.774	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	107.6138	2.112	4	107.6138	4.460	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.6640	0.373	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.1630	0.136	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	108.0318	2.036	4	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.9008	0.704	4	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.5270	1.923	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	107.0900	0.733	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|S<2>,2|H<1>}	O(SC[6a]N[5]O)	106.6555	0.391	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.4160	0.748	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.5705	0.712	4	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.6860	0.778	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.6550	0.688	8	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,3|H<1>}	O(SC[6a]N[5]O)	106.5010	0.593	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	107.0135	2.272	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.0487	0.491	4	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	108.0670	1.305	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.7482	0.571	6	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|Cl<1>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	105.8925	0.588	4	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	106.7585	0.354	2	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	107.1442	1.647	60	106.9417	1.888	116	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3902	0.913	6	106.3902	0.834	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.6305	0.428	2	107.8410	4.476	12	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	108.0831	2.249	10	107.8410	4.476	12	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	106.0834	0.372	8	106.0834	0.138	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.0595	0.305	2	106.0595	0.093	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.5410	0.607	2	106.8094	0.230	14	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	106.8542	0.472	12	106.8094	0.230	14	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.7370	0.427	2	106.7760	0.455	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.7857	0.747	8	106.7760	0.455	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	106.3960	0.436	4	106.3960	0.190	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	O(SC[6a]N[5]O)	105.6270	0.734	4	105.6270	0.539	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	105.8995	0.756	2	105.8995	0.571	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	106.2040	0.083	2	106.2040	0.007	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.5310	0.083	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	O(SC[6a]N[5]O)	106.1280	0.474	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.7133	0.595	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.4004	0.569	34	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.6997	0.218	10	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	O(SC[6a]N[5]O)	106.5660	0.610	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]N[5]O)	106.0460	0.218	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	107.4352	1.651	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	O(SC[6a]N[5]O)	106.5315	0.423	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	O(SC[6a]N[5]O)	106.3820	0.724	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	O(SC[6a]N[5]O)	106.8980	0.387	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	O(SC[6a]N[5]O)	106.4970	0.308	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.6515	0.145	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.0629	0.339	28	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.5330	0.093	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[5]O)	106.3380	0.082	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.6600	0.457	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	O(SC[6a]N[5]O)	106.1970	0.212	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	O(SC[6a]N[5]O)	107.8473	3.220	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[5]O)	106.2758	0.455	19	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.8455	0.453	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.0880	0.085	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.6630	0.540	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.5068	0.266	4	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.6171	0.629	14	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	O(SC[6a]N[5]O)	106.4558	0.601	6	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.6380	0.185	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|H<1>}	O(SC[6a]N[5]O)	107.2975	0.030	2	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){4|H<1>}	O(SC[6a]N[5]O)	106.7518	0.353	6	106.4664	0.534	173	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO){2|C<3>,2|N<3>,4|H<1>}	O(SC[6a]N[5]O)	107.9865	0.164	4	107.9865	0.027	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.5350	0.700	2	105.5350	0.490	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2405	1.309	4	106.7045	1.547	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.1965	1.142	2	106.7045	1.547	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	107.4225	1.161	4	106.7045	1.547	10	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.6823	2.270	4	107.3984	4.204	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	107.1145	2.108	4	107.3984	4.204	8	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	107.4065	1.528	2	107.4742	2.370	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	107.5420	2.181	2	107.4742	2.370	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.9985	1.272	2	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	O(SC[6a]N[5]O)	106.5560	0.964	2	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3210	0.380	11	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	106.8250	0.072	2	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.2375	0.512	4	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.5323	1.897	4	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2295	0.323	2	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	107.4945	1.759	2	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.2615	0.891	4	106.4201	0.770	33	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	O(SC[6a]N[5]O)	106.0545	0.578	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.9655	0.411	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,4|C<3>}	O(SC[6a]N[5]O)	107.8058	1.756	6	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,5|C<3>}	O(SC[6a]N[5]O)	108.3380	1.143	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.3665	0.525	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|C<3>}	O(SC[6a]N[5]O)	109.0545	3.064	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	O(SC[6a]N[5]O)	106.6055	1.123	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.0790	0.237	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	O(SC[6a]N[5]O)	105.8305	0.249	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.5058	0.476	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.4663	0.658	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.6248	0.413	4	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	O(SC[6a]N[5]O)	106.4755	0.596	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.6285	0.456	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.1680	0.980	2	106.8997	1.395	46	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.4535	0.701	2	106.4535	0.491	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.1930	0.438	4	106.4950	0.414	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	107.0990	0.632	2	106.4950	0.414	6	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.8820	0.317	2	105.8820	0.100	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.0375	0.206	2	105.6398	0.255	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.2420	0.298	2	105.6398	0.255	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	O(SC[6a]N[5]O)	106.4600	1.099	2	106.4600	1.207	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.9015	1.611	4	106.9015	2.596	4	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.5975	0.049	2	105.5975	0.002	2	106.6703	1.053	862	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	O(SC[6a]N[5]O)	105.6545	0.896	2	105.6545	0.803	2	105.6545	0.803	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	106.7775	0.800	2	106.7775	0.640	2	106.7775	0.640	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO){3|H<1>,4|C<3>}	O(SC[6a]N[5]O)	107.7905	3.471	2	107.7905	12.049	2	107.7905	12.049	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(SC[6a]N[5]O)	106.5555	2.109	2	106.5555	4.449	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.1320	0.188	2	106.1320	0.035	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	105.9800	0.338	4	105.9800	0.114	4	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(SC[6a]N[5]O)	106.0900	1.304	2	106.0900	1.700	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.8580	0.605	2	106.6532	0.484	6	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.4985	0.067	2	106.6532	0.484	6	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.6030	1.383	2	106.6532	0.484	6	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(SC[6a]N[5]O)	107.1205	2.221	2	107.1205	4.933	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	105.7745	1.020	2	106.6629	1.744	12	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.4603	0.184	4	106.6629	1.744	12	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	108.2070	2.021	2	106.6629	1.744	12	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	106.4075	0.373	2	106.6629	1.744	12	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.6680	2.679	2	106.6629	1.744	12	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.1898	2.085	4	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	108.6685	4.382	2	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	O(SC[6a]N[5]O)	106.7518	1.079	4	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	106.8612	1.939	10	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.1990	0.113	2	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.2225	1.633	2	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	107.0574	1.032	12	106.9791	2.646	36	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|C<3>}	O(SC[6a]N[5]O)	106.1715	0.779	2	106.1715	0.606	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[5]O)	105.6300	0.079	2	105.6300	0.006	2	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	O(SC[6a]N[5]O)	109.1290	2.051	2	107.4103	3.084	6	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,1|O<2>,2|C<3>,5|H<1>}	O(SC[6a]N[5]O)	106.5510	0.885	4	107.4103	3.084	6	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	O(SC[6a]N[5]O)	107.5623	0.512	4	107.5623	0.262	4	106.8144	1.987	80	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|H<1>,6|C<4>}	O(SC[6a]N[5]O)	106.6960	0.232	2	106.6960	0.054	2	107.2082	0.819	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,3|C<4>,3|H<1>}	O(SC[6a]N[5]O)	107.7205	1.163	2	107.7205	1.353	2	107.2082	0.819	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.6150	0.010	2	106.6792	0.461	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(SC[6a]N[5]O)	106.7435	1.169	2	106.6792	0.461	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(SC[6a]N[5]O)	108.3305	1.429	2	108.3305	2.042	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.6715	1.061	2	106.6715	1.127	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	109.1580	2.731	2	109.1580	7.458	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(SC[6a]N[5]O)	106.5275	0.544	2	106.5275	0.296	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]N[5]O)	108.1117	3.145	10	108.1117	9.891	10	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	106.6465	0.660	2	106.6465	0.435	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,5|C<4>}	O(SC[6a]N[5]O)	107.1903	2.226	6	107.1903	4.957	6	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.2400	0.052	2	106.2400	0.003	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[5]O)	109.2460	2.751	2	107.7512	2.935	6	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	107.0037	0.368	4	107.7512	2.935	6	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,3|H<1>}	O(SC[6a]N[5]O)	106.2795	0.707	4	106.2142	0.377	6	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|N<2>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.0835	0.576	2	106.2142	0.377	6	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3811	0.594	10	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3438	0.287	6	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	107.2165	1.107	2	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.3705	0.231	2	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|O<2>,4|H<1>}	O(SC[6a]N[5]O)	106.5425	1.582	2	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<4>,4|H<1>}	O(SC[6a]N[5]O)	106.2320	0.049	2	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|O<2>,4|H<1>}	O(SC[6a]N[5]O)	106.4780	1.030	4	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	106.2045	0.429	2	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.3468	0.370	4	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	O(SC[6a]N[5]O)	106.9884	0.851	7	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|H<1>,4|C<4>}	O(SC[6a]N[5]O)	107.1028	0.442	4	106.5697	0.472	45	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.8350	1.000	2	106.9712	0.453	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,5|H<1>}	O(SC[6a]N[5]O)	107.1075	0.534	2	106.9712	0.453	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]N[5]O)	106.3860	1.587	2	106.3860	2.518	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<2>,3|C<3>,4|H<1>}	O(SC[6a]N[5]O)	107.7320	0.824	2	107.7320	0.680	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|C<4>,5|H<1>}	O(SC[6a]N[5]O)	106.6715	1.955	2	106.6715	3.823	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(SC[6a]N[5]O)	106.1470	0.499	2	106.2387	0.101	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	106.3305	0.141	2	106.2387	0.101	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	O(SC[6a]N[5]O)	105.8775	0.203	2	105.8775	0.041	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	O(SC[6a]N[5]O)	106.1450	0.188	2	106.1450	0.035	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(SC[6a]N[5]O)	105.1945	0.030	2	105.5440	0.310	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[5]O)	105.8935	0.664	2	105.5440	0.310	4	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	O(SC[6a]N[5]O)	106.1805	0.015	2	106.1805	0.000	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	O(SC[6a]N[5]O)	108.4020	4.913	2	108.4020	24.137	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[5]O)	105.8370	0.911	2	105.8370	0.829	2	106.8293	2.269	117	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:P[5]-4:S-4:	S-4:	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(SC[6a]N[5]O)	106.4455	0.646	2	106.4455	0.417	2	106.4455	0.417	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	In[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	O(SC[6a]N[5]O)	108.4495	2.801	2	108.4495	7.845	2	108.4495	7.845	2	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO)	O(SN[5]NO)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO){4|H<1>}	O(SN[5]NO)	109.3275	4.757	2	109.3275	22.626	2	109.1248	11.976	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(NC[6a]H)(O)2	N[5](C[5]C[5]HH)2(SNOO)	O(SN[5]NO)	S(N[5]C[5]2)(NC[6a]H)(O)2	N[5](C[5]C[5]HH)2(SNOO){4|H<1>}	O(SN[5]NO)	108.9220	3.625	2	108.9220	13.138	2	109.1248	11.976	4	106.7135	1.320	1083	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:3:1:1:	6:4:4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	In[3x5]-6:C[5]-4:S-4:	S-4:	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO)	O(SC[6a]N[5]O)	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>,4|C<3>}	O(SC[6a]N[5]O)	109.3013	1.591	4	109.3013	2.532	4	109.3013	2.532	4	109.3013	2.532	4	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	3:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO){1|H<1>,1|O<2>,3|C<3>}	O(SN[5]CO)	106.7375	0.998	2	106.7375	0.995	2	106.7375	0.995	2	106.7375	0.995	2	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO){1|C<4>,3|C<3>,3|H<1>}	O(SN[5]CO)	106.6465	2.319	2	106.6465	5.376	2	106.9603	1.356	6	106.8573	1.152	10	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	O(SN[5]CO)	107.1172	0.608	4	107.1172	0.370	4	106.9603	1.356	6	106.8573	1.152	10	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO){3|H<1>,4|C<3>}	O(SN[5]CO)	106.6730	1.286	2	106.6730	1.653	2	106.6730	1.653	2	106.8573	1.152	10	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	3:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-3:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	O(SN[5]CO)	106.7325	1.331	2	106.7325	1.773	2	106.7325	1.773	2	106.8573	1.152	10	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:2:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:N[5]-2:S-4:	S-4:	S(N[5]C[5]N[5])(CH3)(O)2	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO)	O(SN[5]CO)	S(N[5]C[5]N[5])(CH3)(O)2	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO){1|C<3>,2|C<4>}	O(SN[5]CO)	108.7310	5.300	2	108.7310	28.095	2	108.7310	28.095	2	108.7310	28.095	2	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[3,5,5]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SCOO)	O(SN[5]CO)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SCOO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	O(SN[5]CO)	106.6975	0.609	2	106.6975	0.371	2	106.6975	0.371	2	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO){2|C<3>,3|C<4>,3|H<1>}	O(SN[5]CO)	106.5985	1.159	2	106.5985	1.343	2	106.5985	1.343	2	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	O(SN[5]CO)	106.2810	0.143	2	106.2810	0.020	2	106.2810	0.020	2	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:P[5]-3:S-4:	S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	O(SN[5]CO)	110.6307	1.237	6	110.6307	1.531	6	110.6307	1.531	6	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO){1|Pd<4>,1|H<1>,1|N<3>,4|C<3>}	O(SN[5]CO)	110.7990	2.134	2	110.7990	4.554	2	107.8910	7.246	6	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO){1|C<4>,2|H<1>}	O(SN[5]CO)	106.0505	0.359	2	106.0505	0.129	2	107.8910	7.246	6	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO){1|C<3>,1|H<1>}	O(SN[5]CO)	106.8235	2.362	2	106.8235	5.581	2	107.8910	7.246	6	108.3491	5.779	18	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	O(SN[5]CO)	108.0517	0.634	6	108.0517	0.402	6	107.4184	0.864	14	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO){2|C<4>,4|C<3>}	O(SN[5]CO)	107.5595	0.981	2	107.5595	0.962	2	107.4184	0.864	14	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(SN[5]CO)	106.3785	1.026	2	106.3785	1.053	2	107.4184	0.864	14	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO){1|H<1>,2|C<4>,3|C<3>}	O(SN[5]CO)	107.0465	0.552	2	107.0465	0.305	2	107.4184	0.864	14	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO){1|C<4>,1|H<1>,4|C<3>}	O(SN[5]CO)	106.7895	1.108	2	106.7895	1.228	2	107.4184	0.864	14	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,5|H<1>}	O(SN[5]CO)	107.1730	0.797	4	107.1730	0.635	4	107.1730	0.635	4	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SN[5]CO)	107.9540	1.902	2	108.3653	2.413	6	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	O(SN[5]CO)	108.3390	2.185	2	108.3653	2.413	6	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|O<2>,3|H<1>}	O(SN[5]CO)	108.8030	1.718	2	108.3653	2.413	6	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	O(SN[5]CO)	107.4965	0.197	2	107.4965	0.039	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3,5]HH)2(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3,5]HH)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	O(SN[5]CO)	106.9085	0.226	2	106.9085	0.051	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	O(SN[5]CO)	106.4875	0.896	2	106.4875	0.803	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO){2|C<3>,2|H<1>}	O(SN[5]CO)	106.7430	0.161	2	106.7430	0.026	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)2(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)2(SCOO){2|H<1>,2|O<2>}	O(SN[5]CO)	106.6030	0.684	8	106.6030	0.468	8	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO){1|C<3>,1|C<4>,2|H<1>}	O(SN[5]CO)	106.0685	0.747	2	106.0685	0.559	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO){1|C<3>,1|H<1>,2|C<4>}	O(SN[5]CO)	106.3625	0.588	2	106.3625	0.345	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO){1|N<3>,1|O<2>,4|H<1>}	O(SN[5]CO)	106.6095	0.161	2	106.6095	0.026	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	O(SN[5]CO)	106.8130	0.590	6	106.8130	0.349	6	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	O(SN[5]CO)	106.5490	0.824	2	106.5490	0.680	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	863	0:SP3_SP2_SP3	S	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	O(SN[5]CO)	107.7500	0.868	2	107.7500	0.754	2	106.9959	1.042	38	107.1142	0.974	56	106.6788	1.852	1474	106.6655	1.848	1494
952	542	893	0:SP3_SP2_SP3	S	N[5]	O	3:2:1:1:	4:3:4:	4:4:	N[5]-3:O-2:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:C-4:	S(N[5]C[5]2)(OC)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3)	O(SN[5]OO)(CCHH)	S(N[5]C[5]2)(OC)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3){1|C<4>,1|H<1>}	O(SN[5]OO)(CCHH)	99.7995	0.000	1	99.7995	0.000	1	99.7995	0.000	1	99.7995	0.000	1	99.7995	0.000	1	99.7995	0.000	1
952	542	893	0:SP3_SP3_SP3	S	N[5]	O	3:2:1:1:	4:4:4:	4:4:	N[5]-3:O-2:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:	S-4:C-4:	S(N[5]C[4,5]C[5])(OC)(O)2	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3)	O(SN[5]OO)(CCHH)	S(N[5]C[4,5]C[5])(OC)(O)2	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3){1|C<3>,1|C<4>,7|H<1>}	O(SN[5]OO)(CCHH)	101.7235	0.486	2	101.7235	0.236	2	101.7235	0.236	2	102.2147	0.842	3	102.2147	0.842	3	102.2147	0.842	3
952	542	893	0:SP3_SP3_SP3	S	N[5]	O	3:2:1:1:	4:4:4:	4:4:	N[5]-3:O-2:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	S-4:C-4:	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3)	O(SN[5]OO)(CCHH)	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3){1|C<3>,2|C<4>,7|H<1>}	O(SN[5]OO)(CCHH)	103.1970	0.000	1	103.1970	0.000	1	103.1970	0.000	1	102.2147	0.842	3	102.2147	0.842	3	102.2147	0.842	3
952	542	941	0:SP3_SP2_SP2	S	N[5]	N	3:2:1:1:	3:3:4:	4:2:	N[5]-3:N-2:O-1:O-1:	C[5]-3:C[5]-3:S-4:	S-4:N-2:	S(N[5]C[5]2)(NN)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SNOO)	N(SN[5]OO)(NN)	S(N[5]C[5]2)(NN)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SNOO){2|H<1>}	N(SN[5]OO)(NN)	103.8440	0.049	2	103.8440	0.002	2	103.8440	0.002	2	103.8440	0.002	2	103.8440	0.002	2	103.8440	0.002	2
952	542	956	0:SP3_SP2_SP2	S	N[5]	N	3:3:1:1:	4:3:4:	4:3:1:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	S-4:C-3:H-1:	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO)	N(SN[5]OO)(CN[5]O)(H)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO){2|H<1>}	N(SN[5]OO)(CN[5]O)(H)	105.2670	0.000	1	105.2670	0.000	1	105.2670	0.000	1	105.2670	0.000	1	105.2670	0.000	1	105.2670	0.000	1
952	542	956	0:SP3_SP2_SP3	S	N[5]	N	3:3:1:1:	4:4:4:	3:4:1:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:S-4:H-1:	S(N[5]C[5]2)(NC[6a]H)(O)2	N[5](C[5]C[5]HH)2(SNOO)	N(C[6a]C[6a]2)(SN[5]OO)(H)	S(N[5]C[5]2)(NC[6a]H)(O)2	N[5](C[5]C[5]HH)2(SNOO){4|H<1>}	N(C[6a]C[6a]2)(SN[5]OO)(H)	106.6650	0.000	1	106.6650	0.000	1	106.6650	0.000	1	106.6650	0.000	1	108.6430	7.825	2	108.6430	7.825	2
952	542	956	0:SP3_SP2_SP3	S	N[5]	N	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:C-4:C-4:	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO)	N(SN[5]OO)(CH3)2	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO){2|C<3>,2|H<1>}	N(SN[5]OO)(CH3)2	110.6210	0.000	1	110.6210	0.000	1	110.6210	0.000	1	110.6210	0.000	1	108.6430	7.825	2	108.6430	7.825	2
952	542	956	0:SP3_SP3_SP3	S	N[5]	N	3:3:1:1:	4:4:4:	4:4:1:	N[5]-3:N-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	S-4:C-4:H-1:	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO)	N(SN[5]OO)(CH3)(H)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO){4|H<1>}	N(SN[5]OO)(CH3)(H)	101.7150	0.000	1	101.7150	0.000	1	101.7150	0.000	1	101.7150	0.000	1	101.7150	0.000	1	101.7150	0.000	1
952	610	727	0:SP3_SP2_SP3	S	B	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:B-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(BC[5]HH)(O)2	B(C[5]N[5]2)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	B(C[5]N[5]2)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO){2|C<3>}	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1
952	610	863	0:SP3_SP2_SP3	S	B	O	3:4:1:1:	3:4:1:1:	4:	C[5a]-3:B-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(BC[5]HH)(O)2	B(C[5]N[5]2)(SC[5a]OO)(H)2	O(SC[5a]BO)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	B(C[5]N[5]2)(SC[5a]OO)(H)2	O(SC[5a]BO)	111.1675	1.432	2	111.1675	2.050	2	111.1675	2.050	2	111.1675	2.050	2	111.1675	2.050	2	111.1675	2.050	2
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	2:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	N[6a]-2:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.8110	0.884	2	103.8110	0.781	2	103.8110	0.781	2	103.8110	0.781	2	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:2:4:	3:2:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])2(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]N[6a])2(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]OO){1|C<3>,1|H<1>}	104.0420	0.000	1	104.0420	0.000	1	104.0420	0.000	1	104.0420	0.000	1	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:2:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	102.3560	0.000	1	105.0210	5.389	3	105.0210	5.389	3	105.0235	3.593	4	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:2:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.6030	0.000	1	105.0210	5.389	3	105.0210	5.389	3	105.0235	3.593	4	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:2:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.1040	0.000	1	105.0210	5.389	3	105.0210	5.389	3	105.0235	3.593	4	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:2:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.0310	0.000	1	105.0310	0.000	1	105.0310	0.000	1	105.0235	3.593	4	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:F-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	C[6a](C[6a]C[6a]H)2(SC[6a]FO)	S(C[6a]C[6a]2)2(F)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]FO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]FO){1|C<3>,2|H<1>}	112.1040	0.000	1	112.1040	0.000	1	112.1040	0.000	1	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,1|S<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.9940	0.000	1	105.9940	0.000	1	108.8737	6.498	3	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	110.3135	0.746	2	110.3135	0.557	2	108.8737	6.498	3	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	107.0510	0.000	1	107.0510	0.000	1	107.0510	0.000	1	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])2(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])2(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	104.5708	1.517	4	104.5708	2.301	4	104.5708	2.301	4	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	110.0830	0.000	1	110.0830	0.000	1	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]OO){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.1290	0.000	1	106.1290	0.000	1	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.1470	0.000	1	103.1470	0.000	1	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.2960	0.000	1	103.8150	1.196	9	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.8100	1.365	5	103.8150	1.196	9	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.6630	0.953	3	103.8150	1.196	9	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.9160	1.433	3	106.9160	2.053	3	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<2>}	104.0880	0.000	1	104.0880	0.000	1	104.9081	4.571	16	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.2210	0.000	1	103.2210	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	102.8260	0.000	1	104.7993	3.901	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.7860	1.400	2	104.7993	3.901	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]OO){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	108.1115	0.937	2	108.1115	0.878	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]OO){6|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.5018	1.056	4	105.5018	1.116	4	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.0245	0.913	2	106.0245	0.833	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.4383	1.196	3	104.4383	1.430	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.9940	0.000	1	104.4730	0.543	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|H<1>,2|C<3>}	103.9520	0.000	1	104.4730	0.543	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|N<2>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.4610	0.000	1	105.4610	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.8725	0.654	6	103.8725	0.428	6	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	107.1870	0.000	1	107.1870	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,2|H<1>}	99.5625	0.000	1	99.5625	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.6094	1.222	5	105.4668	1.399	11	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.3480	1.252	6	105.4668	1.399	11	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C)2(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.4175	1.668	2	104.4175	2.782	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(SC[6a]OO){1|C<4>,3|C<3>}	102.8480	0.000	1	102.8480	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,2|H<1>}	102.4660	0.000	1	102.4660	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.7700	0.000	1	105.0062	1.275	8	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	102.9280	0.000	1	105.0062	1.275	8	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.2253	0.864	6	105.0062	1.275	8	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<5>}	109.3880	0.000	1	109.6713	0.109	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,2|C<4>}	109.8130	0.314	2	109.6713	0.109	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.3960	1.273	2	106.5780	0.909	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.9420	0.000	1	106.5780	0.909	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.5670	1.036	4	106.5670	1.073	4	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.0760	0.144	2	105.0760	0.021	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.7230	0.875	2	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.5010	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|I<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	103.2660	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.0440	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	104.5425	1.518	8	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.4075	0.948	2	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	102.6870	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.2025	1.808	70	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|H<1>,2|C<3>}	105.2755	0.012	2	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|N<2>,2|H<1>}	105.1680	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|H<1>,2|C<3>}	103.4490	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]H)2(SC[6a]OO){2|Br<1>,1|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){2|Br<1>,1|C<3>}	104.9780	0.000	1	105.0486	2.887	91	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.8230	0.000	1	105.8230	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	104.5990	0.000	1	104.5990	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>}	104.7690	0.000	1	105.3587	0.620	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.6535	0.848	2	105.3587	0.620	3	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]OO){2|H<1>,3|C<3>}	106.7160	0.000	1	106.7160	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.8310	0.000	1	105.8310	0.000	1	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)2(O)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>}	104.7180	0.672	2	104.7180	0.451	2	105.1740	2.985	161	105.2452	3.569	186	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:N-2:N-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	S(C[6a]C[6a]2)2(NS)(N)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	99.5840	0.000	1	99.5840	0.000	1	99.5840	0.000	1	103.3819	4.568	8	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:1:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:N-2:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	C[6a](C[6a]C[6a]H)2(SC[6a]NO)	S(C[6a]C[6a]2)2(NC)(O)	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]NO){1|C<3>,2|H<1>}	103.9244	1.607	7	103.9244	2.582	7	103.9244	2.582	7	103.3819	4.568	8	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	S(C[6a]C[6a]2)2(NC)(NS)	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	102.3630	0.000	1	102.3630	0.000	1	103.9940	5.320	2	103.9940	5.320	2	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:2:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:N-2:N-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(NS)2	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	C[6a](C[6a]C[6a]H)2(SC[6a]NN)	S(C[6a]C[6a]2)2(NS)2	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]NN){1|C<3>,2|H<1>}	105.6250	0.000	1	105.6250	0.000	1	103.9940	5.320	2	103.9940	5.320	2	105.1626	3.817	204	105.1626	3.817	204
952	643	643	0:SP3_SP2_SP2	S	C[6a]	C[6a]	3:3:4:2:	3:3:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(CC3)(OC)	C[6a](C[6a]C[6a]H)2(SC[6a]CO)	C[6a](C[6a]C[6a]H)2(SC[6a]CO)	S(C[6a]C[6a]2)2(CC3)(OC)	C[6a](C[6a]C[6a]H)2(SC[6a]CO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]CO){1|C<3>,2|H<1>}	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	105.1626	3.817	204	105.1626	3.817	204
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	2:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	S[6a]-2:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]OO){1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	103.7020	0.000	1	103.7020	0.000	1	103.7020	0.000	1	103.7020	0.000	1	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	2:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-2:N[5a]-2:S-4:	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[5a]OO)	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO){1|C<3>,1|H<1>}	103.1730	0.000	1	103.1730	0.000	1	103.1730	0.000	1	103.7613	0.342	3	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	2:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	103.7680	0.000	1	103.7680	0.000	1	104.0555	0.165	2	103.7613	0.342	3	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	2:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	104.3430	0.000	1	104.3430	0.000	1	104.0555	0.165	2	103.7613	0.342	3	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	102.4070	0.000	1	102.4070	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	105.9200	0.000	1	105.9200	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	103.1230	0.000	1	103.1230	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	105.6470	0.000	1	105.6470	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	105.1230	0.000	1	105.1230	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>}	103.8490	0.000	1	103.8490	0.000	1	104.3448	2.055	6	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:O[5a]-2:S-4:	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO)	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	102.7400	0.000	1	102.7400	0.000	1	102.7400	0.000	1	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S[5a]-2:S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	106.7160	0.000	1	106.7160	0.000	1	106.0870	0.791	2	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:S[5a]-2:S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	105.4580	0.000	1	105.4580	0.000	1	106.0870	0.791	2	104.5537	2.415	9	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5a]-3:C[5a]-3:S-4:	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]C)(SC[6a]OO){2|C<4>,2|H<1>}	104.6110	0.000	1	104.6110	0.000	1	104.6110	0.000	1	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:N[5a]-3:S-4:	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	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>}	106.7790	0.000	1	106.7790	0.000	1	106.7790	0.000	1	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	104.6010	0.552	2	104.6010	0.304	2	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	105.9050	0.260	2	105.9050	0.068	2	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	103.4380	0.300	3	103.4380	0.090	3	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	103.4530	0.000	1	105.4456	1.850	8	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|F<1>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	106.6930	0.000	1	105.4456	1.850	8	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]OO){3|C<3>}	105.5698	1.211	6	105.4456	1.850	8	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	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>}	106.8650	0.000	1	106.8650	0.000	1	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	106.6125	1.033	2	106.6125	1.067	2	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	105.3960	0.000	1	105.3960	0.000	1	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	106.5435	1.668	2	106.5435	2.782	2	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	104.7003	0.955	6	104.7375	0.692	60	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,1|F<1>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	105.0203	0.461	3	104.7375	0.692	60	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	104.7558	0.854	48	104.7375	0.692	60	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	104.2360	0.512	3	104.7375	0.692	60	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(SC[6a]OO){2|C<3>}	105.8720	1.472	2	105.8720	2.167	2	104.9332	1.098	83	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	105.5790	0.000	1	105.5790	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	104.2730	0.000	1	104.2730	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]OO){2|C<4>}	106.3210	0.000	1	106.3210	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC[6a]OO){1|C<4>,1|H<1>}	105.5060	0.000	1	105.5060	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	105.4480	0.000	1	105.4480	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(SC[6a]OO){1|H<1>}	104.0090	0.000	1	104.0090	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	105.4880	0.000	1	105.4880	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(SC[6a]OO){1|C<4>,4|C<3>}	104.8520	0.000	1	104.8520	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	106.9120	0.000	1	106.9120	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO){1|C<4>}	104.7910	0.478	2	104.7910	0.228	2	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	105.1130	0.000	1	105.1130	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	105.8270	0.000	1	105.8270	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	103.7820	0.000	1	103.7820	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	106.3795	0.407	2	106.2447	0.137	3	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	105.9750	0.000	1	106.2447	0.137	3	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){1|C<4>,4|C<3>}	103.9470	0.000	1	104.1340	0.070	2	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])2(SC[6a]OO){5|C<3>}	104.3210	0.000	1	104.1340	0.070	2	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,2|C<3>}	105.1650	0.000	1	105.1650	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(SC[6a]OO){2|C<3>}	106.8290	0.000	1	106.8290	0.000	1	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	103.9250	0.290	2	103.9250	0.084	2	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	105.2400	0.000	1	105.3933	1.180	3	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){2|H<1>}	105.4700	1.525	2	105.3933	1.180	3	105.2199	0.971	26	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	104.8420	0.000	1	104.8420	0.000	1	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	103.0260	0.000	1	103.0260	0.000	1	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	104.5390	0.000	2	104.5390	0.000	2	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	107.1900	0.000	1	107.1900	0.000	1	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	103.6290	0.000	1	103.6290	0.000	1	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	104.8660	0.000	1	104.8660	0.000	1	104.6616	1.706	7	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a,6]-3:C[5a]-3:S-4:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	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>}	102.8450	0.000	1	102.8450	0.000	1	102.8450	0.000	1	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	727	0:SP3_SP2_SP2	S	C[6a]	C[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	N[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[5a]OO){1|C<3>,2|H<1>}	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>}	103.1040	0.443	2	103.1040	0.196	2	103.1040	0.196	2	104.9442	1.183	121	104.8822	1.268	134	104.8822	1.268	134
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:2:4:	3:4:2:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6]-3:S-4:N[6]-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]OO)	C[6](C[6]N[6]H)(SC[6a]OO)(N[6]C[6])	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]OO){1|C<3>,1|H<1>}	C[6](C[6]N[6]H)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|H<1>,1|O<1>}	103.9050	0.000	1	103.9050	0.000	1	103.9050	0.000	1	103.9050	0.000	1	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6a]-3:C[6]-3:S-4:	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC[6a]OO)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	103.7280	0.000	1	103.7280	0.000	1	103.7280	0.000	1	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO)	C[6](C[6]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(SC[6a]OO){1|C<3>,2|H<1>}	105.9030	0.000	1	105.9030	0.000	1	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO){1|C<3>,1|C<4>,1|S<4>}	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	110.1270	0.000	1	109.4200	1.000	2	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO)	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]OO){1|C<3>,1|C<4>,1|S<5>}	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	108.7130	0.000	1	109.4200	1.000	2	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[5,6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	105.0580	0.000	1	105.0580	0.000	1	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	101.8910	0.000	1	101.8910	0.000	1	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(SC[6a]OO){6|C<3>}	103.5620	0.000	1	103.5620	0.000	1	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(SC[6a]OO){1|C<3>,2|H<1>}	106.3734	0.704	10	106.3734	0.496	10	106.1868	3.561	16	106.0421	3.694	17	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[3]C[6])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	101.2070	0.000	1	101.2070	0.000	1	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	103.6230	0.000	1	103.6230	0.000	1	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	106.3070	0.000	1	106.3070	0.000	1	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	104.9575	0.452	2	105.5497	1.154	3	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	106.7340	0.000	1	105.5497	1.154	3	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	104.9190	0.000	1	104.9190	0.000	1	104.6721	3.410	7	104.6721	3.410	7	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,6]-4:C[6]-3:S-4:	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6a]O[6])(SC[6a]OO)	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	105.5855	0.110	2	105.5855	0.012	2	105.5855	0.012	2	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[3,6]H)(SC[6a]OO)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	102.5860	0.000	1	102.5860	0.000	1	105.6354	2.995	5	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6,6]-4:C[6]-3:S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6])(SC[6a]OO)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	106.3978	0.344	4	106.3978	0.118	4	105.6354	2.995	5	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]O)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]O)(SC[6a]OO){3|C<4>,4|C<3>}	104.5810	0.000	1	104.5810	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	103.8635	1.887	2	103.8635	3.562	2	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO){2|C<3>}	109.4860	0.000	1	109.4860	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,3|C<4>}	105.9570	0.000	1	105.9570	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	102.9550	0.000	1	105.1500	9.636	2	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,3|H<1>}	107.3450	0.000	1	105.1500	9.636	2	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]N[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]C)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	102.7250	0.000	1	102.7250	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]O[6]C)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]C)(SC[6a]OO){1|Cl<1>,1|C<3>}	102.8840	0.000	1	102.8840	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	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>}	107.2650	0.000	1	107.2650	0.000	1	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	762	0:SP3_SP2_SP2	S	C[6a]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C[6]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6]-4:C[6]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO){4|C<3>}	107.0275	1.600	4	107.0275	2.558	4	105.6454	5.393	14	105.6373	4.105	21	105.6024	3.865	46	105.6024	3.865	46
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SClOO){1|F<1>,1|H<1>,3|C<3>}	Cl(SC[6a]OO)	102.4590	0.000	1	102.4590	0.000	1	102.4590	0.000	1	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SClOO){1|H<1>,2|C<3>}	Cl(SC[6a]OO)	101.7940	0.000	1	101.7940	0.000	1	102.1993	0.431	6	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(SClOO){1|C<3>,2|H<1>}	Cl(SC[6a]OO)	103.2470	0.000	1	103.2470	0.000	1	102.1993	0.431	6	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,1|H<1>,1|N<2>}	Cl(SC[6a]OO)	101.4970	0.000	1	102.0387	0.263	4	102.1993	0.431	6	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,1|H<1>,1|N<3>}	Cl(SC[6a]OO)	102.2350	0.000	1	102.0387	0.263	4	102.1993	0.431	6	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	790	0:SP3_SP-NON_SP2	S	C[6a]	Cl	3:1:1:1:	3:3:4:	4:	C[6a]-3:Cl-1:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO)	Cl(SC[6a]OO)	S(C[6a]C[6a]2)(Cl)(O)2	C[6a](C[6a]C[6a]H)2(SClOO){1|C<3>,2|H<1>}	Cl(SC[6a]OO)	102.2115	0.631	2	102.0387	0.263	4	102.1993	0.431	6	102.2364	0.369	7	102.2364	0.369	7	102.2364	0.369	7
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:N[5a]-2:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	104.6070	0.000	1	104.6070	0.000	1	104.6070	0.000	1	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5a]OO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){2|H<1>}	105.1790	0.000	1	105.1790	0.000	1	105.1790	0.000	1	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	102.2030	0.000	1	102.2030	0.000	1	102.2030	0.000	1	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	102.5920	0.000	1	103.1005	0.517	2	103.6797	1.265	3	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	103.6090	0.000	1	103.1005	0.517	2	103.6797	1.265	3	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO){1|H<1>,2|C<3>}	104.8380	0.000	1	104.8380	0.000	1	103.6797	1.265	3	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:O[5a]-2:S-4:	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	106.3040	0.000	1	106.3040	0.000	1	106.3040	0.000	1	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|N<3>}	105.6500	0.000	1	105.6500	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	102.9340	0.000	1	102.9340	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	104.8100	0.000	1	104.0970	0.442	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<4>,1|H<1>}	103.4950	0.000	1	104.0970	0.442	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|H<1>,1|O<2>}	103.9860	0.000	1	104.0970	0.442	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	101.9570	0.000	1	101.9570	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|C<4>}	103.0250	0.000	1	103.0250	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	103.1333	1.387	3	103.1333	1.924	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<2>,1|H<1>}	103.1090	0.000	1	104.3133	1.094	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	104.9155	0.110	2	104.3133	1.094	3	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	103.8225	1.720	2	103.8225	2.960	2	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	103.8500	0.000	1	103.8500	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	103.9270	0.000	1	103.9270	0.000	1	103.7423	1.275	17	103.8730	1.490	24	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5a]OO){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO){1|H<1>}	103.2060	0.000	1	103.2060	0.000	1	103.2060	0.000	1	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	103.6760	0.000	1	103.6760	0.000	1	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	105.0155	0.525	2	105.0155	0.276	2	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	104.8077	1.146	3	104.8077	1.314	3	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	104.6350	0.000	1	104.8015	0.055	2	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	104.9680	0.000	1	104.8015	0.055	2	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO){1|C<3>,1|C<4>}	105.4020	0.000	1	105.4020	0.000	1	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	104.7780	1.074	4	105.0466	0.644	12	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	105.8790	0.000	1	105.0466	0.644	12	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|S<2>}	105.8810	0.000	1	105.0466	0.644	12	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Se<2>,1|C<3>}	105.6930	0.000	1	105.0466	0.644	12	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	104.7988	0.554	5	105.0466	0.644	12	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|Br<1>}	105.3000	0.000	1	104.3155	1.938	2	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|C<3>}	103.3310	0.000	1	104.3155	1.938	2	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.1685	1.034	2	103.6033	1.102	3	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){4|C<3>}	104.4730	0.000	1	103.6033	1.102	3	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	102.8450	0.000	1	102.8450	0.000	1	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO){2|H<1>}	103.7720	0.000	1	103.7720	0.000	1	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|H<1>}	105.8160	0.000	1	104.8596	0.392	5	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|N<3>}	104.0900	0.000	1	104.8596	0.392	5	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|H<1>,1|S<4>}	104.7640	0.000	1	104.8596	0.392	5	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|C<4>}	104.9690	0.000	1	104.8596	0.392	5	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|H<1>}	104.6590	0.000	1	104.8596	0.392	5	104.6682	0.853	33	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5a]-3:C[5a]-3:S-4:	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.1020	0.000	1	103.1020	0.000	1	103.1020	0.000	1	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.7600	0.000	1	105.7600	0.000	1	105.7635	0.000	2	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.7670	0.000	1	105.7670	0.000	1	105.7635	0.000	2	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.3700	0.000	1	103.3700	0.000	1	103.3700	0.000	1	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.8900	0.000	1	105.8900	0.000	1	104.3955	2.964	4	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0150	0.000	1	103.8973	2.958	3	104.3955	2.964	4	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	101.9170	0.000	1	103.8973	2.958	3	104.3955	2.964	4	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.7600	0.000	1	103.8973	2.958	3	104.3955	2.964	4	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.3490	0.000	1	105.6267	0.064	3	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.6890	0.000	1	105.6267	0.064	3	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.8420	0.000	1	105.6267	0.064	3	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8310	0.000	1	103.8310	0.000	1	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.3020	0.000	1	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5075	0.180	2	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	106.3450	0.000	1	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.6160	0.000	1	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.4890	0.639	6	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.7217	0.355	3	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.6430	0.000	1	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.4390	0.000	1	104.8412	0.740	16	104.9085	0.738	20	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.2830	0.000	1	103.2830	0.000	1	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.5160	0.781	3	105.4485	0.425	4	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.2460	0.000	1	105.4485	0.425	4	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.8790	1.440	2	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.3930	0.000	1	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0010	0.000	1	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.2660	0.000	1	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.0622	1.022	5	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.3570	0.000	1	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.4660	0.000	1	104.6293	0.879	12	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8860	0.511	2	103.8860	0.261	2	104.6527	0.933	19	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8493	0.995	3	103.8493	0.990	3	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8240	0.000	1	104.4968	0.274	4	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.7210	0.331	3	104.4968	0.274	4	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	103.6800	0.000	1	104.9046	0.614	30	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	106.3420	0.000	1	104.9046	0.614	30	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	104.8970	0.726	28	104.9046	0.614	30	104.7749	0.666	37	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5a]OO){1|C<3>,2|H<1>}	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>}	106.3220	0.000	1	106.3220	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>}	105.4130	1.694	2	105.4130	2.870	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.4950	0.000	1	103.4950	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.6230	0.000	1	103.6230	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.6810	0.000	1	104.6810	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.7890	0.000	1	105.7890	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.5195	0.685	2	103.5195	0.469	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0560	1.807	2	105.0560	3.267	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.5667	0.860	8	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.6388	0.485	6	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.1522	0.921	22	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0630	0.000	1	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.8381	0.512	7	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	104.5731	0.606	36	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	105.1725	0.629	11	104.9030	0.585	91	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.7440	0.000	1	105.7440	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.4802	0.278	4	105.4802	0.077	4	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.2810	0.000	1	104.3213	0.024	3	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.3415	0.216	2	104.3213	0.024	3	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5817	0.641	3	104.1131	0.345	7	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8660	0.000	1	104.1131	0.345	7	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.6335	0.169	2	104.1131	0.345	7	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.9140	0.000	1	104.1131	0.345	7	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0180	0.000	1	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5480	0.000	1	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.2986	0.714	22	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.9455	0.794	2	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	104.6090	0.861	16	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	105.5045	1.628	4	105.0389	0.800	46	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5740	0.000	1	104.5740	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.7900	0.000	1	103.7900	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.9530	0.000	1	104.9530	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	104.1670	0.074	2	104.1670	0.005	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	104.1270	0.706	2	104.1270	0.498	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	104.8960	0.247	2	104.8960	0.061	2	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	103.8650	0.000	1	103.8650	0.000	1	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	104.4323	0.863	3	104.1800	0.867	5	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	103.8015	1.225	2	104.1800	0.867	5	104.8524	0.721	178	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP2	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	104.2990	0.000	1	104.2990	0.000	1	104.2990	0.000	1	104.7950	0.779	297	104.7260	0.887	321	104.7260	0.887	321
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	103.3755	0.513	2	102.6800	1.583	3	102.6800	1.583	3	102.6800	1.583	3	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|S<2>}	101.2890	0.000	1	102.6800	1.583	3	102.6800	1.583	3	102.6800	1.583	3	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	103.8550	0.215	2	103.8550	0.046	2	103.5780	0.253	3	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:C[5a]-3:S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	103.0240	0.000	1	103.0240	0.000	1	103.5780	0.253	3	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5,5a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.8160	0.000	1	104.8160	0.000	1	104.8160	0.000	1	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	106.1580	0.000	1	106.1580	0.000	1	105.4665	0.956	2	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.7750	0.000	1	104.7750	0.000	1	105.4665	0.956	2	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	106.0150	0.000	1	104.4290	5.031	2	104.4290	5.031	2	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5,5a]-3:S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	102.8430	0.000	1	104.4290	5.031	2	104.4290	5.031	2	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.2165	0.821	2	105.2165	0.674	2	105.2907	0.353	3	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.4390	0.000	1	105.4390	0.000	1	105.2907	0.353	3	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[5a]OO){1|C<3>,1|H<1>}	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>}	103.1700	0.000	1	103.1700	0.000	1	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.2152	0.473	4	104.2152	0.223	4	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	104.7470	0.000	1	104.3085	0.634	17	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	104.1920	0.000	1	104.3085	0.634	17	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	103.3480	0.000	1	104.3085	0.634	17	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	104.3541	0.831	14	104.3085	0.634	17	104.2398	0.573	22	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.5230	0.000	1	103.8715	0.243	2	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.2200	0.000	1	103.8715	0.243	2	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5520	0.004	2	104.5520	0.000	2	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0910	0.632	2	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.9620	0.000	1	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.1642	0.595	10	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	105.0040	0.000	1	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.3793	0.739	3	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	104.7273	1.125	9	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	104.0285	0.349	2	104.6975	0.895	28	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.5160	0.000	1	103.5160	0.000	1	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.3610	0.247	2	104.2084	0.531	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.9245	1.059	2	104.2084	0.531	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.2130	1.107	2	104.2084	0.531	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.3635	0.832	6	104.2084	0.531	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.8700	0.672	2	104.2084	0.531	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.6660	0.000	1	104.3522	0.540	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	104.5199	0.730	11	104.3522	0.540	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	103.7730	0.491	2	104.3522	0.540	14	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	104.3230	0.000	1	104.3230	0.000	1	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	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>}	103.2810	0.000	1	103.2810	0.000	1	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	104.9220	0.000	1	104.9220	0.000	1	104.4417	0.701	64	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	106.2930	0.000	1	106.2930	0.000	1	106.9813	0.582	4	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104
952	643	813	0:SP3_SP2_SP3	S	C[6a]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[5a]-3:N[5a]-3:S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SN[5a]OO){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	107.2107	0.746	3	107.2107	0.557	3	106.9813	0.582	4	104.5216	0.978	101	104.4685	1.076	104	104.4685	1.076	104