952	856	893	0:SP3_SP3_SP3	S	N[6]	O	3:2:1:1:	4:4:4:	4:4:	N[6]-3:O-2:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:	S-4:C-4:	S(N[6]C[5,6]C[6])(OC)(O)2	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3)	O(SN[6]OO)(CCHH)	S(N[6]C[5,6]C[6])(OC)(O)2	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3){3|C<4>,8|H<1>}	O(SN[6]OO)(CCHH)	104.3770	0.000	1	104.3770	0.000	1	104.3770	0.000	1	105.3970	0.780	3	105.3970	0.780	3	105.3970	0.780	3
952	856	893	0:SP3_SP3_SP3	S	N[6]	O	3:2:1:1:	4:4:4:	4:4:	N[6]-3:O-2:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:C-4:	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3)	O(SN[6]OO)(CCHH)	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3){1|O<2>,2|C<4>,3|C<3>}	O(SN[6]OO)(CCHH)	105.9070	0.000	2	105.9070	0.000	2	105.9070	0.000	2	105.3970	0.780	3	105.3970	0.780	3	105.3970	0.780	3
952	856	930	0:SP3_SP2_SP2	S	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:C-3:H-1:	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	C(SN[6]OO)(CHH)(H)	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){2|H<1>,3|C<4>}	C(SN[6]OO)(CHH)(H)	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1
952	856	941	0:SP3_SP2_SP3	S	N[6]	N	3:3:2:1:	4:4:4:	4:3:	C[6a]-3:N[6]-3:N-2:O-1:	C[6]-4:C[6]-4:S-4:	S-4:C-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	N[6](C[6]C[6]HH)2(SC[6a]NO)	N(SC[6a]N[6]O)(CCH)	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	N[6](C[6]C[6]HH)2(SC[6a]NO){1|O<2>,4|H<1>}	N(SC[6a]N[6]O)(CCH)	108.2900	0.000	1	108.2900	0.000	1	108.2900	0.000	1	108.2900	0.000	1	108.2900	0.000	1	108.2900	0.000	1
952	856	956	0:SP3_SP2_SP3	S	N[6]	N	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	C-4:C-4:S-4:	S(N[6]C[6]2)(NCC)(O)2	N[6](C[6]C[6]HH)2(SNOO)	N(CC[6]HH)2(SN[6]OO)	S(N[6]C[6]2)(NCC)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|C<4>,4|H<1>}	N(CC[6]HH)2(SN[6]OO)	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1
952	856	956	0:SP3_SP3_SP3	S	N[6]	N	3:3:1:1:	4:4:4:	4:1:1:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:H-1:H-1:	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO)	N(SN[6]OO)(H)2	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO){2|C<3>,2|H<1>}	N(SN[6]OO)(H)2	112.4530	0.000	1	112.4530	0.000	1	111.5307	0.638	3	111.5307	0.638	3	111.5307	0.638	3	111.5307	0.638	3
952	856	956	0:SP3_SP3_SP3	S	N[6]	N	3:3:1:1:	4:4:4:	4:1:1:	N[6]-3:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:	S-4:H-1:H-1:	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6]HH)2(SNOO)	N(SN[6]OO)(H)2	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|N<3>,4|H<1>}	N(SN[6]OO)(H)2	111.0695	0.029	2	111.0695	0.001	2	111.5307	0.638	3	111.5307	0.638	3	111.5307	0.638	3	111.5307	0.638	3
952	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:1:	4:	4:	Cl-1:F-1:O-1:O-1:	S-4:	S-4:	S(Cl)(F)(O)2	O(SClFO)	O(SClFO)	S(Cl)(F)(O)2	O(SClFO)	O(SClFO)	118.2780	3.722	2	118.2780	13.855	2	118.2780	13.855	2	109.4833	2.507	2331	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:1:	4:	4:	F-1:F-1:O-1:O-1:	S-4:	S-4:	S(F)2(O)2	O(SFFO)	O(SFFO)	S(F)2(O)2	O(SFFO)	O(SFFO)	114.7890	0.000	1	114.7890	0.000	1	114.7890	0.000	1	109.4833	2.507	2331	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:1:	4:	4:	F-1:O-1:O-1:O-1:	S-4:	S-4:	S(F)(O)3	O(SFOO)	O(SFOO)	S(F)(O)3	O(SFOO)	O(SFOO)	114.2672	6.094	6	114.2672	37.136	6	114.2672	37.136	6	109.4833	2.507	2331	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:1:	4:	4:	O-1:O-1:O-1:O-1:	S-4:	S-4:	S(O)4	O(SO3)	O(SO3)	S(O)4	O(SO3)	O(SO3)	109.4598	1.524	2280	109.4598	2.321	2280	109.4598	2.321	2280	109.4833	2.507	2331	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	1:1:1:1:	4:	4:	O-1:O-1:O-1:S-1:	S-4:	S-4:	S(O)3(S)	O(SOOS)	O(SOOS)	S(O)3(S)	O(SOOS)	O(SOOS)	109.5341	0.852	42	109.5341	0.726	42	109.5341	0.726	42	109.4833	2.507	2331	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	C-2:O-1:O-1:O-1:	S-4:	S-4:	S(CC)(O)3	O(SCOO)	O(SCOO)	S(CC)(O)3	O(SCOO)	O(SCOO)	113.7127	0.155	3	113.7127	0.024	3	116.0276	11.831	12	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	C-2:O-1:O-1:O-1:	S-4:	S-4:	S(CF)(O)3	O(SCOO)	O(SCOO)	S(CF)(O)3	O(SCOO)	O(SCOO)	116.7992	3.685	9	116.7992	13.583	9	116.0276	11.831	12	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	N-2:F-1:O-1:O-1:	S-4:	S-4:	S(NN)(F)(O)2	O(SFNO)	O(SFNO)	S(NN)(F)(O)2	O(SFNO)	O(SFNO)	122.8230	0.000	1	122.8230	0.000	1	117.3311	19.318	7	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	N-2:F-1:O-1:O-1:	S-4:	S-4:	S(NS)(F)(O)2	O(SFNO)	O(SFNO)	S(NS)(F)(O)2	O(SFNO)	O(SFNO)	116.4158	4.018	6	116.4158	16.144	6	117.3311	19.318	7	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	N-2:O-1:O-1:O-1:	S-4:	S-4:	S(NC[6])(O)3	O(SNOO)	O(SNOO)	S(NC[6])(O)3	O(SNOO)	O(SNOO)	112.7543	0.520	3	112.7543	0.270	3	113.0057	2.959	6	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	N-2:O-1:O-1:O-1:	S-4:	S-4:	S(NC[6a])(O)3	O(SNOO)	O(SNOO)	S(NC[6a])(O)3	O(SNOO)	O(SNOO)	113.2570	2.634	3	113.2570	6.938	3	113.0057	2.959	6	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:Cl-1:O-1:O-1:	S-4:	S-4:	S(OC[6])(Cl)(O)2	O(SClOO)	O(SClOO)	S(OC[6])(Cl)(O)2	O(SClOO)	O(SClOO)	121.3800	0.000	1	121.3800	0.000	1	121.3800	0.000	1	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:F-1:O-1:O-1:	S-4:	S-4:	S(OC[6a])(F)(O)2	O(SFOO)	O(SFOO)	S(OC[6a])(F)(O)2	O(SFOO)	O(SFOO)	116.2715	5.221	2	116.2715	27.254	2	116.2715	27.254	2	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OC)(O)3	O(SO3)	O(SO3)	S(OC)(O)3	O(SO3)	O(SO3)	113.5528	1.755	74	113.5528	3.079	74	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OC[5])(O)3	O(SO3)	O(SO3)	S(OC[5])(O)3	O(SO3)	O(SO3)	113.4503	2.271	3	113.4503	5.156	3	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OC[6])(O)3	O(SO3)	O(SO3)	S(OC[6])(O)3	O(SO3)	O(SO3)	113.1823	0.906	3	113.1823	0.820	3	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OC[6a])(O)3	O(SO3)	O(SO3)	S(OC[6a])(O)3	O(SO3)	O(SO3)	114.5898	0.871	15	114.5898	0.758	15	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OCo)(O)3	O(SO3)	O(SO3)	S(OCo)(O)3	O(SO3)	O(SO3)	109.9037	0.618	6	109.9037	0.382	6	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OCu)(O)3	O(SO3)	O(SO3)	S(OCu)(O)3	O(SO3)	O(SO3)	109.3997	0.616	3	109.3997	0.380	3	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OFe)(O)3	O(SO3)	O(SO3)	S(OFe)(O)3	O(SO3)	O(SO3)	110.7413	0.924	32	110.7413	0.854	32	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OH)(O)3	O(SO3)	O(SO3)	S(OH)(O)3	O(SO3)	O(SO3)	112.4770	1.700	496	112.4770	2.889	496	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OI)(O)3	O(SO3)	O(SO3)	S(OI)(O)3	O(SO3)	O(SO3)	111.1733	1.475	3	111.1733	2.174	3	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OMg)(O)3	O(SO3)	O(SO3)	S(OMg)(O)3	O(SO3)	O(SO3)	109.6740	0.610	12	109.6740	0.372	12	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OMn)(O)3	O(SO3)	O(SO3)	S(OMn)(O)3	O(SO3)	O(SO3)	109.7230	0.835	24	109.7230	0.697	24	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(ON)(O)3	O(SO3)	O(SO3)	S(ON)(O)3	O(SO3)	O(SO3)	114.7597	0.316	6	114.7597	0.100	6	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(ON[6])(O)3	O(SO3)	O(SO3)	S(ON[6])(O)3	O(SO3)	O(SO3)	114.1123	1.019	3	114.1123	1.038	3	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(ONi)(O)3	O(SO3)	O(SO3)	S(ONi)(O)3	O(SO3)	O(SO3)	109.7725	0.852	15	109.7725	0.727	15	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	S-4:	S-4:	S(OO)(O)3	O(SO3)	O(SO3)	S(OO)(O)3	O(SO3)	O(SO3)	114.9333	1.124	12	114.9333	1.264	12	112.3921	3.650	707	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SC)(O)3	O(SOOS)	O(SOOS)	S(SC)(O)3	O(SOOS)	O(SOOS)	113.8213	0.657	6	113.8213	0.432	6	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SC[6a])(O)3	O(SOOS)	O(SOOS)	S(SC[6a])(O)3	O(SOOS)	O(SOOS)	113.9248	1.524	20	113.9248	2.323	20	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SCu)(O)3	O(SOOS)	O(SOOS)	S(SCu)(O)3	O(SOOS)	O(SOOS)	111.5483	0.622	3	111.5483	0.387	3	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SNi)(O)3	O(SOOS)	O(SOOS)	S(SNi)(O)3	O(SOOS)	O(SOOS)	110.6343	0.938	9	110.6343	0.879	9	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SRe)(O)3	O(SOOS)	O(SOOS)	S(SRe)(O)3	O(SOOS)	O(SOOS)	111.1723	2.479	3	111.1723	6.148	3	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	4:	S-2:O-1:O-1:O-1:	S-4:	S-4:	S(SS)(O)3	O(SOOS)	O(SOOS)	S(SS)(O)3	O(SOOS)	O(SOOS)	113.6541	1.524	12	113.6541	2.324	12	113.0027	3.557	53	112.5584	4.435	788	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	N-2:N-2:O-1:O-1:	S-4:	S-4:	S(NC)2(O)2	O(SNNO)	O(SNNO)	S(NC)2(O)2	O(SNNO)	O(SNNO)	119.6120	0.000	1	119.6120	0.000	1	121.6257	3.120	3	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	N-2:N-2:O-1:O-1:	S-4:	S-4:	S(NN)2(O)2	O(SNNO)	O(SNNO)	S(NN)2(O)2	O(SNNO)	O(SNNO)	122.6325	0.398	2	122.6325	0.158	2	121.6257	3.120	3	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	N-2:O-2:O-1:O-1:	S-4:	S-4:	S(NC)(OC)(O)2	O(SNOO)	O(SNOO)	S(NC)(OC)(O)2	O(SNOO)	O(SNOO)	119.7170	0.671	6	119.7170	0.451	6	119.7387	1.062	9	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	N-2:O-2:O-1:O-1:	S-4:	S-4:	S(NC[5])(OC)(O)2	O(SNOO)	O(SNOO)	S(NC[5])(OC)(O)2	O(SNOO)	O(SNOO)	117.9600	0.000	1	117.9600	0.000	1	119.7387	1.062	9	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	N-2:O-2:O-1:O-1:	S-4:	S-4:	S(NC[6])(OC)(O)2	O(SNOO)	O(SNOO)	S(NC[6])(OC)(O)2	O(SNOO)	O(SNOO)	120.6930	1.120	2	120.6930	1.255	2	119.7387	1.062	9	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:N-2:O-1:O-1:	S-4:	S-4:	S(OC[6a])(NC)(O)2	O(SNOO)	O(SNOO)	S(OC[6a])(NC)(O)2	O(SNOO)	O(SNOO)	121.2020	0.000	1	121.2020	0.000	1	120.3153	1.225	3	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:N-2:O-1:O-1:	S-4:	S-4:	S(OC[6a])(NH)(O)2	O(SNOO)	O(SNOO)	S(OC[6a])(NH)(O)2	O(SNOO)	O(SNOO)	119.8720	1.127	2	119.8720	1.270	2	120.3153	1.225	3	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OC)2(O)2	O(SO3)	O(SO3)	S(OC)2(O)2	O(SO3)	O(SO3)	119.6510	0.930	6	119.6510	0.865	6	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OC[6a])(OC)(O)2	O(SO3)	O(SO3)	S(OC[6a])(OC)(O)2	O(SO3)	O(SO3)	122.1615	0.568	10	122.1615	0.323	10	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OCu)(OH)(O)2	O(SO3)	O(SO3)	S(OCu)(OH)(O)2	O(SO3)	O(SO3)	112.6540	0.000	1	112.6540	0.000	1	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OFe)2(O)2	O(SO3)	O(SO3)	S(OFe)2(O)2	O(SO3)	O(SO3)	109.0450	0.000	1	109.0450	0.000	1	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OH)2(O)2	O(SO3)	O(SO3)	S(OH)2(O)2	O(SO3)	O(SO3)	118.2860	0.000	1	118.2860	0.000	1	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OIn[5])2(O)2	O(SO3)	O(SO3)	S(OIn[5])2(O)2	O(SO3)	O(SO3)	112.4257	1.061	3	112.4257	1.126	3	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OMn)2(O)2	O(SO3)	O(SO3)	S(OMn)2(O)2	O(SO3)	O(SO3)	109.2895	0.694	2	109.2895	0.481	2	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(OPd)2(O)2	O(SO3)	O(SO3)	S(OPd)2(O)2	O(SO3)	O(SO3)	111.7040	0.139	2	111.7040	0.019	2	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	S-4:	S-4:	S(ORh)(OC)(O)2	O(SO3)	O(SO3)	S(ORh)(OC)(O)2	O(SO3)	O(SO3)	113.3920	0.000	1	113.3920	0.000	1	117.4875	24.875	27	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:S-2:O-1:O-1:	S-4:	S-4:	S(OMn)(SS)(O)2	O(SOOS)	O(SOOS)	S(OMn)(SS)(O)2	O(SOOS)	O(SOOS)	113.0760	0.000	1	113.0760	0.000	1	114.0590	1.933	2	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	O-2:S-2:O-1:O-1:	S-4:	S-4:	S(OZn)(SS)(O)2	O(SOOS)	O(SOOS)	S(OZn)(SS)(O)2	O(SOOS)	O(SOOS)	115.0420	0.000	1	115.0420	0.000	1	114.0590	1.933	2	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	4:	S-2:O-2:O-1:O-1:	S-4:	S-4:	S(SMo)(OC)(O)2	O(SOOS)	O(SOOS)	S(SMo)(OC)(O)2	O(SOOS)	O(SOOS)	116.9940	1.731	2	116.9940	2.996	2	116.9940	2.996	2	118.2117	17.549	46	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:C-3:O-1:O-1:	S-4:	S-4:	S(OC[5])(CHH)(O)2	O(SCOO)	O(SCOO)	S(OC[5])(CHH)(O)2	O(SCOO)	O(SCOO)	118.9080	0.030	2	118.9080	0.001	2	119.3500	0.587	3	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:C-3:O-1:O-1:	S-4:	S-4:	S(OC[6])(CHH)(O)2	O(SCOO)	O(SCOO)	S(OC[6])(CHH)(O)2	O(SCOO)	O(SCOO)	120.2340	0.000	1	120.2340	0.000	1	119.3500	0.587	3	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.1150	0.000	1	120.1150	0.000	1	120.1150	0.000	1	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:N-3:O-1:O-1:	S-4:	S-4:	S(OC[6])(NHH)(O)2	O(SNOO)	O(SNOO)	S(OC[6])(NHH)(O)2	O(SNOO)	O(SNOO)	118.9030	0.000	1	118.9030	0.000	1	120.5468	1.033	6	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:N-3:O-1:O-1:	S-4:	S-4:	S(OC[6a])(NCH)(O)2	O(SNOO)	O(SNOO)	S(OC[6a])(NCH)(O)2	O(SNOO)	O(SNOO)	120.9987	0.815	3	120.9987	0.665	3	120.5468	1.033	6	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	4:	O-2:N-3:O-1:O-1:	S-4:	S-4:	S(OC[6a])(NHH)(O)2	O(SNOO)	O(SNOO)	S(OC[6a])(NHH)(O)2	O(SNOO)	O(SNOO)	120.6910	0.692	2	120.6910	0.478	2	120.5468	1.033	6	120.1446	1.023	10	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5])(CC3)(O)2	O(SCNO)	O(SCNO)	S(NC[5])(CC3)(O)2	O(SCNO)	O(SCNO)	117.9800	0.000	1	117.9800	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6])(CC3)(O)2	O(SCNO)	O(SCNO)	S(NC[6])(CC3)(O)2	O(SCNO)	O(SCNO)	116.2995	1.520	2	116.2995	2.309	2	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6])(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[6])(CCHH)(O)2	O(SCNO)	O(SCNO)	118.8100	0.000	1	118.8100	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6])(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6])(CF3)(O)2	O(SCNO)	O(SCNO)	117.4290	0.000	1	117.4290	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6])(CH3)(O)2	O(SCNO)	O(SCNO)	116.2820	0.000	1	116.2820	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a])(CCFF)(O)2	O(SCNO)	O(SCNO)	S(NC[6a])(CCFF)(O)2	O(SCNO)	O(SCNO)	116.3910	0.000	1	116.3910	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a])(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[6a])(CCHH)(O)2	O(SCNO)	O(SCNO)	119.2373	0.644	3	119.2373	0.415	3	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a])(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a])(CF3)(O)2	O(SCNO)	O(SCNO)	118.8840	3.140	3	118.8840	9.861	3	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a])(CH3)(O)2	O(SCNO)	O(SCNO)	118.4110	0.000	1	118.4110	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NN[6])(CF3)(O)2	O(SCNO)	O(SCNO)	S(NN[6])(CF3)(O)2	O(SCNO)	O(SCNO)	119.6495	0.325	2	119.6495	0.105	2	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	N-2:C-4:O-1:O-1:	S-4:	S-4:	S(NP[5])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NP[5])(CH3)(O)2	O(SCNO)	O(SCNO)	116.5680	0.000	1	116.5680	0.000	1	118.1255	3.100	17	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OAs[4])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OAs[4])(CF3)(O)2	O(SCOO)	O(SCOO)	120.3520	0.091	2	120.3520	0.008	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[3x6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OB[3x6])(CH3)(O)2	O(SCOO)	O(SCOO)	118.0343	0.374	4	118.0343	0.140	4	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[4])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[4])(CF3)(O)2	O(SCOO)	O(SCOO)	118.4890	0.000	1	118.4890	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[4x3,5,5,7x6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[4x3,5,5,7x6])(CF3)(O)2	O(SCOO)	O(SCOO)	119.2380	0.000	1	119.2380	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[5,5])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[5,5])(CF3)(O)2	O(SCOO)	O(SCOO)	119.6450	0.013	2	119.6450	0.000	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[5])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[5])(CF3)(O)2	O(SCOO)	O(SCOO)	118.3710	0.000	1	118.3710	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	O(SCOO)	O(SCOO)	120.5480	0.000	2	120.5480	0.000	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(SCOO)	120.4705	0.858	2	120.4705	0.736	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[6,6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[6,6])(CF3)(O)2	O(SCOO)	O(SCOO)	119.8280	0.000	1	119.8280	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OB[6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OB[6])(CF3)(O)2	O(SCOO)	O(SCOO)	119.6250	0.000	1	119.6250	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[4,6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[4,6])(CH3)(O)2	O(SCOO)	O(SCOO)	117.7830	0.000	1	117.7830	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[5,5,6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[5,5,6])(CH3)(O)2	O(SCOO)	O(SCOO)	118.5115	0.873	2	118.5115	0.763	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(SCOO)	119.0375	0.655	2	119.0375	0.430	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[5])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OC[5])(CF3)(O)2	O(SCOO)	O(SCOO)	122.8203	0.458	7	122.8203	0.209	7	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[5])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[5])(CH3)(O)2	O(SCOO)	O(SCOO)	119.4116	1.110	16	119.4116	1.232	16	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[5a])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OC[5a])(CF3)(O)2	O(SCOO)	O(SCOO)	123.6930	0.000	1	123.6930	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(SCOO)	119.1727	1.203	3	119.1727	1.446	3	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6])(CC3)(O)2	O(SCOO)	O(SCOO)	S(OC[6])(CC3)(O)2	O(SCOO)	O(SCOO)	118.7170	0.000	1	118.7170	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OC[6])(CF3)(O)2	O(SCOO)	O(SCOO)	121.7293	0.671	6	121.7293	0.451	6	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(SCOO)	118.9396	1.553	29	118.9396	2.411	29	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6a])(CCFF)(O)2	O(SCOO)	O(SCOO)	S(OC[6a])(CCFF)(O)2	O(SCOO)	O(SCOO)	122.1220	0.000	1	122.1220	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6a])(CCHH)(O)2	O(SCOO)	O(SCOO)	S(OC[6a])(CCHH)(O)2	O(SCOO)	O(SCOO)	118.6500	0.741	2	118.6500	0.549	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(SCOO)	122.7190	1.022	68	122.7190	1.044	68	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OC[6a])(CH3)(O)2	O(SCOO)	O(SCOO)	S(OC[6a])(CH3)(O)2	O(SCOO)	O(SCOO)	119.3586	1.461	20	119.3586	2.135	20	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OGa[6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OGa[6])(CF3)(O)2	O(SCOO)	O(SCOO)	117.0745	0.998	2	117.0745	0.995	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(ON[5])(CH3)(O)2	O(SCOO)	O(SCOO)	S(ON[5])(CH3)(O)2	O(SCOO)	O(SCOO)	120.7180	0.000	1	120.7180	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(ONb[10x3])(CF3)(O)2	O(SCOO)	O(SCOO)	S(ONb[10x3])(CF3)(O)2	O(SCOO)	O(SCOO)	116.2130	0.000	1	116.2130	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(ONb[5,5])(CF3)(O)2	O(SCOO)	O(SCOO)	S(ONb[5,5])(CF3)(O)2	O(SCOO)	O(SCOO)	117.2410	0.000	1	117.2410	0.000	1	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OP[4])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OP[4])(CF3)(O)2	O(SCOO)	O(SCOO)	121.8945	0.299	2	121.8945	0.089	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OSi[5])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OSi[5])(CF3)(O)2	O(SCOO)	O(SCOO)	118.6035	1.102	4	118.6035	1.215	4	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	O-2:C-4:O-1:O-1:	S-4:	S-4:	S(OSi[6])(CF3)(O)2	O(SCOO)	O(SCOO)	S(OSi[6])(CF3)(O)2	O(SCOO)	O(SCOO)	119.4125	1.001	2	119.4125	1.001	2	120.6842	4.577	189	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	4:	S-2:C-4:O-1:O-1:	S-4:	S-4:	S(SC[6])(CH3)(O)2	O(SCOS)	O(SCOS)	S(SC[6])(CH3)(O)2	O(SCOS)	O(SCOS)	120.0620	0.000	1	120.0620	0.000	1	120.0620	0.000	1	120.4711	4.914	207	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C-3:F-1:O-1:O-1:	S-4:	S-4:	S(CBrC)(F)(O)2	O(SCFO)	O(SCFO)	S(CBrC)(F)(O)2	O(SCFO)	O(SCFO)	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C-3:O-1:O-1:O-1:	S-4:	S-4:	S(CFF)(O)3	O(SCOO)	O(SCOO)	S(CFF)(O)3	O(SCOO)	O(SCOO)	114.7736	4.495	63	114.7736	20.204	63	114.7093	19.370	66	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C-3:O-1:O-1:O-1:	S-4:	S-4:	S(CNN)(O)3	O(SCOO)	O(SCOO)	S(CNN)(O)3	O(SCOO)	O(SCOO)	113.3577	0.567	3	113.3577	0.321	3	114.7093	19.370	66	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[5]-3:F-1:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]N[5])(F)(O)2	O(SC[5]FO)	O(SC[5]FO)	S(C[5]C[5]N[5])(F)(O)2	O(SC[5]FO)	O(SC[5]FO)	121.6375	0.022	2	121.6375	0.000	2	121.6375	0.000	2	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[5a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(Cl)(O)2	O(SC[5a]ClO)	O(SC[5a]ClO)	S(C[5a]N[5a]S[5a])(Cl)(O)2	O(SC[5a]ClO)	O(SC[5a]ClO)	120.7200	0.000	1	120.7200	0.000	1	120.7200	0.000	1	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[5a]-3:F-1:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]O[5a])(F)(O)2	O(SC[5a]FO)	O(SC[5a]FO)	S(C[5a]C[5a]O[5a])(F)(O)2	O(SC[5a]FO)	O(SC[5a]FO)	117.5287	8.428	3	117.5287	71.038	3	117.5287	71.038	3	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6a]C[6])(O)3	O(SC[6]OO)	O(SC[6]OO)	S(C[6]C[6,6a]C[6])(O)3	O(SC[6]OO)	O(SC[6]OO)	111.8400	1.234	3	111.8400	1.522	3	112.9699	1.698	85	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(O)3	O(SC[6]OO)	O(SC[6]OO)	S(C[6]C[6]2)(O)3	O(SC[6]OO)	O(SC[6]OO)	112.9091	1.238	76	112.9091	1.532	76	112.9699	1.698	85	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]N[6])(O)3	O(SC[6]OO)	O(SC[6]OO)	S(C[6]C[6]N[6])(O)3	O(SC[6]OO)	O(SC[6]OO)	114.3043	1.407	6	114.3043	1.979	6	112.9699	1.698	85	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	O(SC[6a]ClO)	O(SC[6a]ClO)	S(C[6a]C[6a,6a]C[6a])(Cl)(O)2	O(SC[6a]ClO)	O(SC[6a]ClO)	119.4750	0.000	1	119.4750	0.000	1	120.7379	0.477	7	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(Cl)(O)2	O(SC[6a]ClO)	O(SC[6a]ClO)	S(C[6a]C[6a]2)(Cl)(O)2	O(SC[6a]ClO)	O(SC[6a]ClO)	120.9483	0.448	6	120.9483	0.200	6	120.7379	0.477	7	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:N-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(N)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[5,6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[5,6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	114.3613	0.714	6	114.3613	0.510	6	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	112.4642	1.469	48	112.4642	2.157	48	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	112.4914	0.858	770	112.4914	0.735	770	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	112.5213	1.246	3628	112.5213	1.553	3628	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]N[6a])(O)3	O(SC[6a]OO)	O(SC[6a]OO)	113.8667	0.870	3	113.8667	0.758	3	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	C[6a]-3:O-1:O-1:O-1:	S-4:	S-4:	S(C[6a]N[6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]N[6a]2)(O)3	O(SC[6a]OO)	O(SC[6a]OO)	113.4157	0.753	6	113.4157	0.567	6	112.5201	1.421	4461	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(NCH)(Cl)(O)2	O(SClNO)	O(SClNO)	S(NCH)(Cl)(O)2	O(SClNO)	O(SClNO)	122.8000	0.000	1	122.8000	0.000	1	122.8000	0.000	1	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N-3:F-1:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(F)(O)2	O(SFNO)	O(SFNO)	S(NC[6a]H)(F)(O)2	O(SFNO)	O(SFNO)	121.4955	0.436	4	121.4955	0.190	4	121.4955	0.190	4	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N-3:O-1:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(O)3	O(SNOO)	O(SNOO)	S(NC[6]H)(O)3	O(SNOO)	O(SNOO)	112.3473	0.927	6	112.3473	0.860	6	112.5461	1.146	21	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N-3:O-1:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(O)3	O(SNOO)	O(SNOO)	S(NC[6a]H)(O)3	O(SNOO)	O(SNOO)	113.9847	0.278	3	113.9847	0.077	3	112.5461	1.146	21	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N-3:O-1:O-1:O-1:	S-4:	S-4:	S(NHH)(O)3	O(SNOO)	O(SNOO)	S(NHH)(O)3	O(SNOO)	O(SNOO)	112.2858	1.009	12	112.2858	1.018	12	112.5461	1.146	21	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	N[4]-3:Cl-1:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]2)(Cl)(O)2	O(SN[4]ClO)	O(SN[4]ClO)	S(N[4]C[4]2)(Cl)(O)2	O(SN[4]ClO)	O(SN[4]ClO)	122.9290	0.000	1	122.9290	0.000	1	122.9290	0.000	1	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:1:1:1:	4:	4:	S-3:O-1:O-1:O-1:	S-4:	S-4:	S(SFe2)(O)3	O(SOOS)	O(SOOS)	S(SFe2)(O)3	O(SOOS)	O(SOOS)	112.7543	0.258	3	112.7543	0.067	3	112.7543	0.067	3	112.5957	2.064	4657	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C-3:N-2:O-1:O-1:	S-4:	S-4:	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	O(SCNO)	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	O(SCNO)	119.4700	0.000	1	119.4700	0.000	1	119.4700	0.000	1	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C-3:O-2:O-1:O-1:	S-4:	S-4:	S(CFF)(OC)(O)2	O(SCOO)	O(SCOO)	S(CFF)(OC)(O)2	O(SCOO)	O(SCOO)	122.5760	0.000	1	122.5760	0.000	1	122.5760	0.000	1	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[5a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(NH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	119.3810	0.000	1	119.3810	0.000	1	118.9692	7.096	6	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[5a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	O(SC[5a]NO)	O(SC[5a]NO)	120.3530	0.000	1	120.3530	0.000	1	118.9692	7.096	6	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[5a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(NH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	118.5203	3.296	4	118.5203	10.863	4	118.9692	7.096	6	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[5a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(OH)(O)2	O(SC[5a]OO)	O(SC[5a]OO)	S(C[5a]C[5a]S[5a])(OH)(O)2	O(SC[5a]OO)	O(SC[5a]OO)	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6]-3:C-2:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(CN)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2)(CN)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.3050	0.000	1	118.3050	0.000	1	118.3050	0.000	1	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NC)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NC)(O)2	O(SC[6]NO)	O(SC[6]NO)	114.4495	0.709	2	114.4495	0.503	2	116.1972	4.597	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NI)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NI)(O)2	O(SC[6]NO)	O(SC[6]NO)	117.2140	0.000	1	117.2140	0.000	1	116.1972	4.597	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NS)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NS)(O)2	O(SC[6]NO)	O(SC[6]NO)	118.6760	0.000	1	118.6760	0.000	1	116.1972	4.597	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)	118.8235	2.954	4	118.8235	8.728	4	118.8235	8.728	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:C-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2636	0.213	5	119.2636	0.045	5	119.6167	0.784	6	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:C-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	121.3820	0.000	1	121.3820	0.000	1	119.6167	0.784	6	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.9630	2.304	2	117.9630	5.307	2	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.3920	0.000	1	115.3920	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.4970	0.000	1	115.4970	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.8360	1.597	144	117.8360	2.552	144	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[3x6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.4750	0.671	3	118.4750	0.450	3	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.4753	0.978	3	118.4753	0.957	3	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.9606	0.814	5	117.9606	0.662	5	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.4524	0.912	151	117.4524	0.831	151	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.2280	2.112	25	117.2280	4.459	25	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.6790	1.400	111	116.6790	1.961	111	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.6803	2.496	76	117.6803	6.231	76	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.0138	0.809	24	119.0138	0.655	24	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NIr)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIr)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.0337	0.914	3	117.0337	0.835	3	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NMo)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NMo)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.3075	0.449	2	119.3075	0.202	2	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.9345	1.247	22	119.9345	1.556	22	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.9870	0.000	1	117.9870	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.9848	0.695	5	117.9848	0.483	5	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.2050	0.000	1	118.2050	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	114.9606	1.415	5	114.9606	2.002	5	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NP[3x6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NP[3x6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.6480	0.000	1	115.6480	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NP[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NP[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.0030	0.000	1	117.0030	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NPd)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NPd)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.0650	0.000	1	117.0650	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.6961	0.958	46	117.6961	0.917	46	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.4250	0.777	3	117.4250	0.603	3	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NSe)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSe)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.1540	0.000	1	117.1540	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NSi)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSi)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	114.5990	0.000	1	114.5990	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.8060	0.375	3	118.8060	0.140	3	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(NI)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NI)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.1070	0.000	1	117.1070	0.000	1	117.5797	2.720	643	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(OMg)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	113.0020	0.000	1	113.0020	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6,6a]C[6a])(ONi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	112.6240	0.048	2	112.6240	0.002	2	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	118.5820	1.973	2	118.5820	3.892	2	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	119.8213	0.683	19	119.8213	0.466	19	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OCa)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	111.1950	0.000	1	111.1950	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(OCd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OCd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	112.4270	0.000	1	112.4270	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OB[3x6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	118.6455	0.399	4	118.6455	0.159	4	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	119.9429	0.864	177	119.9429	0.746	177	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	119.3470	0.000	1	119.3470	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.3216	0.550	12	120.3216	0.302	12	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[5a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.8910	1.149	3	120.8910	1.320	3	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	119.8986	1.159	8	119.8986	1.343	8	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	119.6120	0.877	38	119.6120	0.768	38	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.3077	0.842	202	120.3077	0.709	202	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OCd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	113.2690	0.173	2	113.2690	0.030	2	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OCr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	116.5840	0.000	1	116.5840	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OCu)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OCu)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	113.6230	1.431	2	113.6230	2.048	2	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OGa[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OGa[6])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	117.1860	0.000	1	117.1860	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OH)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OH)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.7188	3.234	4	114.7188	10.456	4	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OI[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OI[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	117.7440	0.000	1	117.7440	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OIr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OIr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	115.4085	0.083	2	115.4085	0.007	2	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OLi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OLi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	112.6190	0.000	1	112.6190	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OMg)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMg)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.0510	0.000	1	114.0510	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OMn)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMn)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.0723	1.725	11	114.0723	2.974	11	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OMo)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OMo)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	116.3947	0.532	7	116.3947	0.283	7	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.3170	0.882	6	120.3170	0.777	6	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(ON[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ON[5])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	121.5662	0.404	5	121.5662	0.163	5	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(ONi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ONi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.5940	0.000	1	114.5940	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OPd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.8872	0.940	21	114.8872	0.884	21	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(ORh)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ORh)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	114.3883	1.837	3	114.3883	3.374	3	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(ORu)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(ORu)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	115.8550	0.000	1	115.8550	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OSi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OSi)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	118.4940	0.000	1	118.4940	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OSn)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OSn)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	115.7510	0.000	1	115.7510	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OSr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OSr)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	112.0260	0.000	1	112.0260	0.000	1	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(SC[6a]OO)	120.6456	0.289	5	120.6456	0.084	5	119.4340	4.178	549	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	120.2120	0.000	1	120.2120	0.000	1	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	120.3670	0.354	2	120.3670	0.125	2	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SC[6])(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6])(O)2	O(SC[6a]OS)	O(SC[6a]OS)	120.9740	0.000	2	120.9740	0.000	2	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SC[6a])(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a])(O)2	O(SC[6a]OS)	O(SC[6a]OS)	120.4430	0.488	3	120.4430	0.238	3	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SCu)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SCu)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	115.5220	0.195	2	115.5220	0.038	2	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SRu)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SRu)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	116.7260	0.723	2	116.7260	0.522	2	119.0599	4.991	12	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:N-2:O-1:O-1:	S-4:	S-4:	S(NCC)(NC)(O)2	O(SNNO)	O(SNNO)	S(NCC)(NC)(O)2	O(SNNO)	O(SNNO)	120.4140	0.000	1	120.4140	0.000	1	118.2016	2.193	5	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:N-2:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	O(SNNO)	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	O(SNNO)	118.9250	0.000	1	118.9250	0.000	1	118.2016	2.193	5	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:N-2:O-1:O-1:	S-4:	S-4:	S(NHH)(NC)(O)2	O(SNNO)	O(SNNO)	S(NHH)(NC)(O)2	O(SNNO)	O(SNNO)	117.2230	0.491	3	117.2230	0.241	3	118.2016	2.193	5	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NCH)(OC)(O)2	O(SNOO)	O(SNOO)	S(NCH)(OC)(O)2	O(SNOO)	O(SNOO)	120.5239	1.245	13	120.5239	1.550	13	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NCS)(OC)(O)2	O(SNOO)	O(SNOO)	S(NCS)(OC)(O)2	O(SNOO)	O(SNOO)	119.2380	0.000	1	119.2380	0.000	1	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NC[3]H)(OC)(O)2	O(SNOO)	O(SNOO)	S(NC[3]H)(OC)(O)2	O(SNOO)	O(SNOO)	121.3540	0.440	2	121.3540	0.193	2	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NC[5]H)(OC)(O)2	O(SNOO)	O(SNOO)	S(NC[5]H)(OC)(O)2	O(SNOO)	O(SNOO)	120.7320	0.546	6	120.7320	0.298	6	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(OC)(O)2	O(SNOO)	O(SNOO)	S(NC[6]H)(OC)(O)2	O(SNOO)	O(SNOO)	119.4616	2.014	5	119.4616	4.057	5	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	O(SNOO)	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	O(SNOO)	119.9020	0.000	1	119.9020	0.000	1	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N-3:O-2:O-1:O-1:	S-4:	S-4:	S(NHH)(OC)(O)2	O(SNOO)	O(SNOO)	S(NHH)(OC)(O)2	O(SNOO)	O(SNOO)	120.3817	0.514	3	120.3817	0.264	3	120.3711	1.523	31	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[3]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[3]C[3]2)(OC)(O)2	O(SN[3]OO)	O(SN[3]OO)	S(N[3]C[3]2)(OC)(O)2	O(SN[3]OO)	O(SN[3]OO)	119.1907	0.526	7	119.1907	0.277	7	119.1907	0.277	7	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5]-3:N-2:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(NN)(O)2	O(SN[5]NO)	O(SN[5]NO)	S(N[5]C[5]2)(NN)(O)2	O(SN[5]NO)	O(SN[5]NO)	123.2855	0.029	2	123.2855	0.001	2	123.2855	0.001	2	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[5]C[4,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	S(N[5]C[4,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	119.4810	0.574	2	119.4810	0.330	2	119.5000	0.119	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	S(N[5]C[5,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	119.6350	0.000	1	119.6350	0.000	1	119.5000	0.119	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	S(N[5]C[5]2)(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)	119.4030	0.000	1	119.4030	0.000	1	119.5000	0.119	4	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	123.7320	0.000	1	123.7320	0.000	1	122.9630	1.183	2	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[5a]-3:N-2:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]2)(NN)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NN)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	122.1940	0.000	1	122.1940	0.000	1	122.9630	1.183	2	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[6]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[6]C[5,6]C[6])(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)	S(N[6]C[5,6]C[6])(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)	119.5640	0.000	1	119.5640	0.000	1	118.8020	0.435	3	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:	N[6]-3:O-2:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)	S(N[6]C[6]2)(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)	118.4210	0.000	2	118.4210	0.000	2	118.8020	0.435	3	118.5160	4.300	1282	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C-3:C-3:O-1:O-1:	S-4:	S-4:	S(CCH)2(O)2	O(SCCO)	O(SCCO)	S(CCH)2(O)2	O(SCCO)	O(SCCO)	119.2640	0.000	1	119.2640	0.000	1	119.2640	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C-3:N-3:O-1:O-1:	S-4:	S-4:	S(CCH)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CCH)(NCH)(O)2	O(SCNO)	O(SCNO)	119.5440	0.000	1	119.5440	0.000	1	119.5440	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	119.1950	0.402	2	119.1950	0.161	2	119.1950	0.161	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[5]-3:O-1:O-1:	S-4:	S-4:	S(C[5]N[5]S[5])2(O)2	O(SC[5]2O)	O(SC[5]2O)	S(C[5]N[5]S[5])2(O)2	O(SC[5]2O)	O(SC[5]2O)	118.5410	0.000	1	118.5410	0.000	1	118.5410	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[6]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2)(C[6]C[6]2)(O)2	O(SC[5]C[6]O)	O(SC[5]C[6]O)	S(C[5]C[5]2)(C[6]C[6]2)(O)2	O(SC[5]C[6]O)	O(SC[5]C[6]O)	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.5050	0.000	1	119.5050	0.000	1	119.5103	0.877	9	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.3687	0.745	6	119.3687	0.554	6	119.5103	0.877	9	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.5670	0.000	1	118.5670	0.000	1	119.5103	0.877	9	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]S[5])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	121.3090	0.000	1	121.3090	0.000	1	119.5103	0.877	9	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2)(NCH)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2)(NCH)(O)2	O(SC[5]NO)	O(SC[5]NO)	120.3360	0.000	1	120.3360	0.000	1	119.4347	1.672	3	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	O(SC[5]NO)	118.9840	1.458	2	118.9840	2.126	2	119.4347	1.672	3	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])2(O)2	O(SC[5a]2O)	O(SC[5a]2O)	S(C[5a]N[5a]S[5a])2(O)2	O(SC[5a]2O)	O(SC[5a]2O)	120.1000	0.000	1	120.1000	0.000	1	120.1000	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.3300	0.000	1	119.3300	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.3800	0.000	1	119.3800	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.2376	0.574	83	119.2376	0.329	83	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	120.0460	0.000	1	120.0460	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	118.5010	0.729	26	118.5010	0.532	26	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.6480	0.708	13	119.6480	0.501	13	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.6400	0.000	1	119.6400	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.8400	0.526	2	119.8400	0.277	2	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.5680	0.000	1	119.5680	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	119.7055	0.260	2	119.7055	0.067	2	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	117.9770	0.000	1	117.9770	0.000	1	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	O(SC[5a]C[6a]O)	O(SC[5a]C[6a]O)	120.4015	0.018	2	120.4015	0.000	2	119.1717	0.517	134	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]2)(NCC)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]2)(NCC)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	119.7640	0.000	1	119.7640	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(NCH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NCH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	119.9887	0.399	4	119.9887	0.159	4	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]N[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	119.1050	0.000	1	119.1050	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(NCH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NCH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	120.7410	0.000	1	120.7410	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	121.0853	0.742	3	121.0853	0.550	3	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	121.1460	0.662	2	121.1460	0.438	2	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]C[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	120.4840	0.845	3	120.4840	0.714	3	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	120.4340	0.000	1	120.4340	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(NC[6a]H)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	121.8860	0.000	1	121.8860	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(NCC)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NCC)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	119.6230	0.000	1	119.6230	0.000	1	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	120.3920	0.837	29	120.3920	0.700	29	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(NHS)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	S(C[5a]N[5a]S[5a])(NHS)(O)2	O(SC[5a]NO)	O(SC[5a]NO)	117.6235	0.839	2	117.6235	0.704	2	120.3087	0.979	49	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	O(SC[5a]N[5]O)	O(SC[5a]N[5]O)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	O(SC[5a]N[5]O)	O(SC[5a]N[5]O)	120.0700	0.000	1	120.0700	0.000	1	120.0700	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	O(SC[5a]N[5a]O)	O(SC[5a]N[5a]O)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	O(SC[5a]N[5a]O)	O(SC[5a]N[5a]O)	120.1730	0.000	1	120.1730	0.000	1	120.1730	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[5a]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	O(SC[5a]N[6]O)	O(SC[5a]N[6]O)	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	O(SC[5a]N[6]O)	O(SC[5a]N[6]O)	119.6265	0.247	2	119.6265	0.061	2	119.6265	0.061	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)2(O)2	O(SC[6]2O)	O(SC[6]2O)	S(C[6]C[6]2)2(O)2	O(SC[6]2O)	O(SC[6]2O)	118.8126	0.434	5	118.8126	0.189	5	118.8126	0.189	5	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	117.6365	0.141	2	117.6365	0.020	2	117.9810	0.285	8	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	117.9816	0.563	5	117.9816	0.317	5	117.9810	0.285	8	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.6670	0.000	1	118.6670	0.000	1	117.9810	0.285	8	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	O(SC[6]NO)	119.0538	0.463	4	119.0538	0.214	4	119.4535	0.690	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NCN)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NCN)(O)2	O(SC[6]NO)	O(SC[6]NO)	119.5860	0.000	1	119.5860	0.000	1	119.4535	0.690	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NC[6a]C)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NC[6a]C)(O)2	O(SC[6]NO)	O(SC[6]NO)	120.9200	0.000	1	120.9200	0.000	1	119.4535	0.690	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(N[5]C[5]2)(O)2	O(SC[6]N[5]O)	O(SC[6]N[5]O)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	O(SC[6]N[5]O)	O(SC[6]N[5]O)	120.3207	0.565	7	120.3207	0.319	7	120.3207	0.319	7	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(N[6]C[6]2)(O)2	O(SC[6]N[6]O)	O(SC[6]N[6]O)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	O(SC[6]N[6]O)	O(SC[6]N[6]O)	120.2922	0.422	4	120.2922	0.178	4	120.2922	0.178	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.7350	0.000	1	117.7350	0.000	1	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4062	0.796	57	118.4062	0.633	57	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.7701	0.637	50	118.7701	0.406	50	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.0579	0.378	7	118.0579	0.143	7	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.8918	0.323	4	117.8918	0.104	4	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.3350	0.000	1	118.3350	0.000	1	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.3967	0.861	16	118.3967	0.742	16	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.1080	0.000	1	118.1080	0.000	1	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.7653	0.517	3	118.7653	0.267	3	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4052	0.655	23	118.4052	0.429	23	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]N)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]N)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.2320	0.000	1	118.2320	0.000	1	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCoC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCoC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.8200	0.000	1	117.8200	0.000	1	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CN[6]S)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN[6]S)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.6575	1.186	2	117.6575	1.406	2	118.4739	0.537	167	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.8065	0.608	17	118.8065	0.370	17	118.8065	0.370	17	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.3455	0.787	37	118.3455	0.620	37	118.3805	0.650	38	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	119.6750	0.000	1	119.6750	0.000	1	118.3805	0.650	38	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	118.8920	1.150	3	118.8920	1.321	3	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	117.3310	0.000	1	117.3310	0.000	1	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	118.0332	1.089	15	118.0332	1.187	15	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a,6a]C[6a])2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	119.0427	0.971	4	119.0427	0.942	4	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	119.0680	0.378	3	119.0680	0.143	3	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a]2)2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	118.8329	0.853	160	118.8329	0.728	160	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]2O)	O(SC[6a]2O)	119.4700	0.292	3	119.4700	0.085	3	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	S(C[6a]C[6a]N[6a])2(O)2	O(SC[6a]2O)	O(SC[6a]2O)	120.4060	0.000	1	120.4060	0.000	1	118.7892	0.814	190	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.6840	0.885	2	118.6840	0.784	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.4180	0.109	2	118.4180	0.012	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.1092	0.469	6	118.1092	0.220	6	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.9585	0.569	19	118.9585	0.324	19	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.8690	0.000	1	118.8690	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.8535	0.412	2	119.8535	0.170	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.4008	0.760	10	118.4008	0.578	10	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.0320	0.000	1	118.0320	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.5115	0.474	2	119.5115	0.225	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NBH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NBH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7165	0.218	2	119.7165	0.048	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.8112	0.796	354	119.8112	0.634	354	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.6390	1.057	736	119.6390	1.117	736	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0575	0.898	11	120.0575	0.806	11	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.6665	0.193	2	119.6665	0.037	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0832	0.733	97	120.0832	0.538	97	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.2887	0.810	6	119.2887	0.655	6	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[3]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[3]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.8385	0.271	2	118.8385	0.073	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.7043	0.534	27	118.7043	0.285	27	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.0455	0.052	2	118.0455	0.003	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.2448	0.949	5	120.2448	0.900	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7534	0.399	9	119.7534	0.159	9	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0340	1.013	3	120.0340	1.026	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.1510	0.413	4	119.1510	0.171	4	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.8496	0.435	17	119.8496	0.189	17	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7429	0.859	55	119.7429	0.738	55	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]N)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5]N)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.2960	0.000	1	120.2960	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.6975	0.138	2	119.6975	0.019	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.1253	0.558	38	120.1253	0.312	38	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0260	0.000	1	120.0260	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.5970	0.000	1	119.5970	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.1122	0.805	67	120.1122	0.647	67	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.6702	0.355	18	120.6702	0.126	18	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.7710	0.000	1	120.7710	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.6164	0.850	46	119.6164	0.723	46	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Ca)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Ca)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	113.5855	0.356	2	113.5855	0.127	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Cu)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Cu)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.3785	0.978	2	117.3785	0.956	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.4211	0.869	102	119.4211	0.756	102	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]Rh)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]Rh)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.6250	0.000	1	115.6250	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.8759	0.643	20	119.8759	0.413	20	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.1920	0.694	3	120.1920	0.481	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]B)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]B)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.3950	0.000	1	119.3950	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0335	0.608	146	120.0335	0.369	146	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7855	0.510	2	119.7855	0.260	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.3603	0.335	4	120.3603	0.112	4	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.8416	0.535	5	119.8416	0.287	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Co)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Co)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.0565	0.479	2	116.0565	0.229	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.3619	0.833	604	119.3619	0.693	604	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Ir)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.4630	0.871	6	116.4630	0.759	6	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	O(SC[6a]NO)	O(SC[6a]NO)	122.4910	0.000	1	122.4910	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.9715	0.183	2	115.9715	0.034	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Pd)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Pd)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.3953	0.640	3	116.3953	0.409	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Rh)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Rh)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.2550	1.791	7	115.2550	3.209	7	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Ru)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.5245	0.824	4	117.5245	0.679	4	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.4910	0.707	33	120.4910	0.500	33	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NC[6a]Zn)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NC[6a]Zn)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.0175	0.739	2	116.0175	0.546	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCl2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCl2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.3430	0.000	1	121.3430	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.4585	0.317	2	120.4585	0.101	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCuC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCuC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.8330	0.000	1	116.8330	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NFeC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NFeC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.2230	0.772	9	115.2230	0.595	9	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NGaC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NGaC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	115.9940	0.000	1	115.9940	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.0062	0.792	219	119.0062	0.628	219	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.0949	0.784	139	120.0949	0.615	139	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.0888	0.771	4	119.0888	0.595	4	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.3265	0.711	2	119.3265	0.505	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.3444	0.613	8	120.3444	0.375	8	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.1885	0.591	4	117.1885	0.349	4	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NIrC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.1856	0.837	5	116.1856	0.700	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NIrH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.8900	0.000	1	116.8900	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NIrSi)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NIrSi)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.7456	1.060	10	116.7456	1.124	10	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[4]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[4]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.7250	0.000	1	121.7250	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.2336	0.118	5	119.2336	0.014	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.5311	0.329	14	119.5311	0.108	14	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[5a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.9290	0.000	1	120.9290	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[5a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[5a]S)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.0005	0.863	2	121.0005	0.745	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[6]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.5646	0.748	5	119.5646	0.560	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NN[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NN[6a]H)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.5567	1.569	3	120.5567	2.463	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NOS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NOS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.4410	0.072	2	121.4410	0.005	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NOsC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NOsC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.8690	0.109	2	117.8690	0.012	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NPdC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NPdC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.8152	0.344	5	116.8152	0.119	5	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRhC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRhC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.7900	0.758	3	117.7900	0.574	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRhH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRhH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	116.9360	0.000	1	116.9360	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRuC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRuC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.0473	1.333	10	117.0473	1.778	10	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRuN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRuN)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7905	0.204	2	119.7905	0.042	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.6533	0.540	7	120.6533	0.291	7	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7685	0.447	12	119.7685	0.200	12	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.7550	0.411	3	119.7550	0.169	3	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(NPdC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]N[6a])(NPdC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.3860	0.000	2	117.3860	0.000	2	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]S[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]S[6a])(NCH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.3340	0.000	1	121.3340	0.000	1	119.5408	1.164	2991	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.3682	0.139	4	118.3682	0.019	4	118.3639	0.645	92	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.1930	0.628	23	118.1930	0.394	23	118.3639	0.645	92	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.4095	0.884	63	118.4095	0.782	63	118.3639	0.645	92	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	119.1080	0.000	1	119.1080	0.000	1	118.3639	0.645	92	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.6650	0.000	1	118.6650	0.000	1	118.3639	0.645	92	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	120.5349	0.633	26	120.5349	0.401	26	120.5349	0.401	26	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.2040	0.427	6	119.2040	0.182	6	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.4030	0.000	1	119.4030	0.000	1	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1424	0.740	624	120.1424	0.548	624	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1895	0.759	2	120.1895	0.576	2	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0644	0.244	5	120.0644	0.060	5	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	121.4460	0.000	1	121.4460	0.000	1	120.1340	0.550	639	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.1050	0.000	1	120.1050	0.000	1	120.7453	0.416	39	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.6080	0.000	1	120.6080	0.000	1	120.7453	0.416	39	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	119.8450	0.000	1	119.8450	0.000	1	120.7453	0.416	39	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.7919	0.643	36	120.7919	0.414	36	120.7453	0.416	39	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	117.4820	0.562	5	117.4820	0.316	5	119.7298	0.522	484	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	118.5947	0.407	7	118.5947	0.165	7	119.7298	0.522	484	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.7694	0.676	471	119.7694	0.457	471	119.7298	0.522	484	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.2820	0.000	1	120.2820	0.000	1	119.7298	0.522	484	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	119.4843	0.936	6	119.4843	0.876	6	119.4843	0.876	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	C[6a]-3:O-3:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OPd2)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	S(C[6a]C[6a]2)(OPd2)(O)2	O(SC[6a]OO)	O(SC[6a]OO)	117.8360	0.000	1	117.8360	0.000	1	117.8360	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.3184	0.276	5	118.3184	0.076	5	118.4893	0.236	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.3440	0.000	1	119.3440	0.000	1	118.4893	0.236	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NCC)(NCH)(O)2	O(SNNO)	O(SNNO)	S(NCC)(NCH)(O)2	O(SNNO)	O(SNNO)	117.3550	1.463	3	117.3550	2.141	3	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NCC)(NHH)(O)2	O(SNNO)	O(SNNO)	S(NCC)(NHH)(O)2	O(SNNO)	O(SNNO)	118.7800	0.000	1	118.7800	0.000	1	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NCC)2(O)2	O(SNNO)	O(SNNO)	S(NCC)2(O)2	O(SNNO)	O(SNNO)	120.0830	0.000	1	120.0830	0.000	1	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NCH)2(O)2	O(SNNO)	O(SNNO)	S(NCH)2(O)2	O(SNNO)	O(SNNO)	120.1430	0.729	5	120.1430	0.532	5	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NC[6]C)(NCH)(O)2	O(SNNO)	O(SNNO)	S(NC[6]C)(NCH)(O)2	O(SNNO)	O(SNNO)	117.3490	0.011	2	117.3490	0.000	2	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(NCH)(O)2	O(SNNO)	O(SNNO)	S(NC[6a]H)(NCH)(O)2	O(SNNO)	O(SNNO)	119.5365	0.674	2	119.5365	0.454	2	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)2(O)2	O(SNNO)	O(SNNO)	S(NC[6a]H)2(O)2	O(SNNO)	O(SNNO)	119.3125	0.199	2	119.3125	0.039	2	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N-3:N-3:O-1:O-1:	S-4:	S-4:	S(NHS)2(O)2	O(SNNO)	O(SNNO)	S(NHS)2(O)2	O(SNNO)	O(SNNO)	122.9130	0.286	3	122.9130	0.082	3	119.6199	3.766	19	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.3605	0.395	2	118.3605	0.156	2	118.4220	0.093	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.2530	0.000	1	118.2530	0.000	1	118.4220	0.093	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	118.7140	0.000	1	118.7140	0.000	1	118.4220	0.093	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	121.5300	0.000	1	121.5300	0.000	1	120.5977	1.128	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	120.3253	1.218	4	120.3253	1.483	4	120.5977	1.128	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	O(SC[6a]N[4]O)	O(SC[6a]N[4]O)	120.7550	0.000	1	120.7550	0.000	1	120.5977	1.128	6	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5,5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	O(SN[5,5]C[6a]O)	O(SN[5,5]C[6a]O)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	O(SN[5,5]C[6a]O)	O(SN[5,5]C[6a]O)	120.1640	0.414	2	120.1640	0.172	2	120.1640	0.172	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	O(SN[5,6]C[6a]O)	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	O(SN[5,6]C[6a]O)	O(SN[5,6]C[6a]O)	120.6042	0.316	5	120.6042	0.100	5	120.5147	0.209	8	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	O(SN[5,6]C[6a]O)	O(SN[5,6]C[6a]O)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	O(SN[5,6]C[6a]O)	O(SN[5,6]C[6a]O)	120.3657	0.691	3	120.3657	0.477	3	120.5147	0.209	8	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1620	0.000	2	120.1620	0.000	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.3940	0.000	1	120.3940	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.9900	0.000	1	119.9900	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2430	0.000	1	120.2430	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2980	0.000	1	120.2980	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0670	1.080	2	120.0670	1.167	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2637	0.973	3	120.2637	0.947	3	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0528	0.717	67	120.0528	0.514	67	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	118.3020	0.000	1	118.3020	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.4765	1.094	2	120.4765	1.197	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	118.9805	0.436	2	118.9805	0.190	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1620	1.203	2	120.1620	1.448	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	121.1018	1.028	6	121.1018	1.057	6	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	121.1810	0.000	1	121.1810	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.9880	0.442	3	119.9880	0.195	3	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.8521	0.677	97	119.8521	0.459	97	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	121.4810	0.000	1	121.4810	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	118.2005	1.262	2	118.2005	1.593	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.8822	0.931	4	119.8822	0.867	4	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.7920	0.000	1	120.7920	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.9740	0.458	2	119.9740	0.210	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.7118	1.041	5	119.7118	1.083	5	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0835	0.428	2	120.0835	0.183	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2338	0.817	27	120.2338	0.667	27	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0610	0.818	20	120.0610	0.669	20	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2191	0.556	84	120.2191	0.310	84	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1101	0.828	22	120.1101	0.685	22	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.4193	0.475	7	120.4193	0.225	7	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	119.8290	0.293	2	119.8290	0.086	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	117.4560	0.182	2	117.4560	0.033	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	118.1660	1.349	2	118.1660	1.820	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.0060	0.000	1	120.0060	0.000	1	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.2470	0.653	2	120.2470	0.427	2	120.0430	0.598	378	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(NCC)(O)2	O(SN[5]NO)	O(SN[5]NO)	S(N[5]C[5]2)(NCC)(O)2	O(SN[5]NO)	O(SN[5]NO)	120.9250	0.000	1	120.9250	0.000	1	119.1953	3.454	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	O(SN[5]NO)	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	O(SN[5]NO)	118.7405	2.507	2	118.7405	6.284	2	119.1953	3.454	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(NC[6a]H)(O)2	O(SN[5]NO)	O(SN[5]NO)	S(N[5]C[5]2)(NC[6a]H)(O)2	O(SN[5]NO)	O(SN[5]NO)	118.3750	0.000	1	118.3750	0.000	1	119.1953	3.454	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.2100	0.000	1	120.2100	0.000	1	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.3102	0.797	4	120.3102	0.635	4	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.2613	0.996	4	120.2613	0.992	4	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	119.9630	0.000	1	119.9630	0.000	1	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.0197	0.455	59	120.0197	0.207	59	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.8880	0.486	23	120.8880	0.236	23	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.1641	0.547	23	120.1641	0.299	23	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.2006	0.690	243	120.2006	0.476	243	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	121.4657	0.440	3	121.4657	0.193	3	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.8110	0.000	1	120.8110	0.000	1	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[5a]O)	O(SC[6a]N[5a]O)	120.9650	0.717	25	120.9650	0.515	25	120.2737	0.485	387	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	121.0543	0.816	3	121.0543	0.666	3	121.4542	1.198	29	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	119.1130	0.546	2	119.1130	0.298	2	121.4542	1.198	29	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	O(SN[5a]NO)	121.6993	0.909	24	121.6993	0.827	24	121.4542	1.198	29	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])2(O)2	O(SN[5a]2O)	O(SN[5a]2O)	S(N[5a]C[5a,6a]N[5a])2(O)2	O(SN[5a]2O)	O(SN[5a]2O)	124.3150	0.000	1	124.3150	0.000	1	124.1570	0.050	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[5a]-3:N[5a]-3:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]2)2(O)2	O(SN[5a]2O)	O(SN[5a]2O)	S(N[5a]C[5a]2)2(O)2	O(SN[5a]2O)	O(SN[5a]2O)	123.9990	0.000	1	123.9990	0.000	1	124.1570	0.050	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	121.1750	0.000	1	121.1750	0.000	1	120.3108	0.240	5	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	120.0530	0.059	3	120.0530	0.003	3	120.3108	0.240	5	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6,6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	O(SN[6,6]C[6a]O)	O(SN[6,6]C[6a]O)	120.2200	0.000	1	120.2200	0.000	1	120.3108	0.240	5	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CCH)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CCH)(O)2	O(SN[6]CO)	O(SN[6]CO)	119.2980	0.000	1	119.2980	0.000	1	119.2980	0.000	1	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]B[5a,6]C[5a,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.5500	0.000	1	119.5500	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.4610	0.000	1	119.4610	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.4373	0.185	3	120.4373	0.034	3	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.4490	0.618	3	119.4490	0.382	3	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.6073	0.540	3	119.6073	0.291	3	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.9881	0.726	34	119.9881	0.527	34	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5,6]N[6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.3822	1.565	4	119.3822	2.450	4	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.8800	0.000	1	120.8800	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6,6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.6260	0.000	1	119.6260	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.9286	0.238	5	119.9286	0.057	5	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.0406	0.939	29	119.0406	0.882	29	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[3,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.6570	0.000	1	120.6570	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[5,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.8069	0.594	13	119.8069	0.353	13	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.7525	1.441	11	119.7525	2.078	11	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.7490	0.653	144	119.7490	0.427	144	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.1263	0.979	9	120.1263	0.958	9	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	118.6565	0.887	2	118.6565	0.788	2	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	120.2200	0.000	1	120.2200	0.000	1	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.7457	1.057	3	119.7457	1.116	3	119.7180	0.644	269	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(NCC)(O)2	O(SN[6]NO)	O(SN[6]NO)	S(N[6]C[6]2)(NCC)(O)2	O(SN[6]NO)	O(SN[6]NO)	121.5710	0.000	1	121.5710	0.000	1	120.2242	1.028	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6]-3:N-3:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(NHH)(O)2	O(SN[6]NO)	O(SN[6]NO)	S(N[6]C[6]2)(NHH)(O)2	O(SN[6]NO)	O(SN[6]NO)	119.7753	0.577	3	119.7753	0.333	3	120.2242	1.028	4	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	120.2430	0.000	1	120.2430	0.000	1	119.3175	1.713	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:3:1:1:	4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]N[6a]O)	O(SC[6a]N[6a]O)	118.3920	0.000	1	118.3920	0.000	1	119.3175	1.713	2	119.6452	1.092	6052	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CBrS)(CF3)(O)2	O(SCCO)	O(SCCO)	S(CBrS)(CF3)(O)2	O(SCCO)	O(SCCO)	121.8580	0.491	2	121.8580	0.241	2	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[5]C)(CCFF)(O)2	O(SCCO)	O(SCCO)	S(CC[5]C)(CCFF)(O)2	O(SCCO)	O(SCCO)	119.3790	0.000	1	119.3790	0.000	1	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[5]C)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[5]C)(CH3)(O)2	O(SCCO)	O(SCCO)	118.9575	0.685	4	118.9575	0.470	4	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[5]H)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[5]H)(CH3)(O)2	O(SCCO)	O(SCCO)	116.9792	1.065	4	116.9792	1.134	4	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	O(SCCO)	118.0235	0.945	4	118.0235	0.893	4	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]C)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]C)(CH3)(O)2	O(SCCO)	O(SCCO)	118.1700	0.637	5	118.1700	0.405	5	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]S)(CF3)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]S)(CF3)(O)2	O(SCCO)	O(SCCO)	119.4420	0.416	2	119.4420	0.173	2	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C-3:C-4:O-1:O-1:	S-4:	S-4:	S(CP[5]C)(CF3)(O)2	O(SCCO)	O(SCCO)	S(CP[5]C)(CF3)(O)2	O(SCCO)	O(SCCO)	120.0530	0.167	2	120.0530	0.028	2	118.6990	2.177	24	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5,6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	117.7430	0.000	1	117.7430	0.000	1	117.7430	0.000	1	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5]2)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	118.0540	0.000	1	118.0540	0.000	1	118.8540	0.481	3	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	O(SC[5]CO)	O(SC[5]CO)	119.2540	0.049	2	119.2540	0.002	2	118.8540	0.481	3	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:B-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(BC[5]HH)(O)2	O(SC[5a]BO)	O(SC[5a]BO)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	O(SC[5a]BO)	O(SC[5a]BO)	117.3490	0.000	1	117.3490	0.000	1	117.3490	0.000	1	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	117.6555	0.059	2	117.6555	0.003	2	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	118.2835	0.372	4	118.2835	0.138	4	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	117.4770	0.000	1	117.4770	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	117.8010	0.557	2	117.8010	0.310	2	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]2)(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a]2)(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	118.0430	0.000	1	118.0430	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]N[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a]N[5a])(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	119.2750	0.390	2	119.2750	0.152	2	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a]S[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	118.6080	0.000	1	118.6080	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	119.7099	0.552	9	119.7099	0.304	9	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(CC[5]HH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	119.6820	0.000	1	119.6820	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]2)(CH3)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	117.7720	3.043	2	117.7720	9.262	2	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(CCFH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	120.7260	0.000	1	120.7260	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	119.0837	0.293	7	119.0837	0.086	7	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	O(SC[5a]CO)	O(SC[5a]CO)	120.8230	0.000	1	120.8230	0.000	1	118.9551	1.196	34	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	O(SC[5a]C[5]O)	O(SC[5a]C[5]O)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	O(SC[5a]C[5]O)	O(SC[5a]C[5]O)	118.6500	0.000	1	118.6500	0.000	1	118.8435	0.075	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	O(SC[5a]C[5]O)	O(SC[5a]C[5]O)	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	O(SC[5a]C[5]O)	O(SC[5a]C[5]O)	119.0370	0.000	1	119.0370	0.000	1	118.8435	0.075	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[5a]-3:C[6]-4:O-1:O-1:	S-4:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	O(SC[5a]C[6]O)	O(SC[5a]C[6]O)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	O(SC[5a]C[6]O)	O(SC[5a]C[6]O)	118.2716	0.123	8	118.2716	0.015	8	118.2716	0.015	8	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(CC[6a]CN)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2)(CC[6a]CN)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.9260	0.000	1	118.9260	0.000	1	118.1838	0.302	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(CF3)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2)(CF3)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.2580	0.000	1	118.2580	0.000	1	118.1838	0.302	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	117.6820	0.000	1	117.6820	0.000	1	118.1838	0.302	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]N[6])(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]N[6])(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	117.8690	0.000	1	117.8690	0.000	1	118.1838	0.302	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2)(NCuCC)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2)(NCuCC)(O)2	O(SC[6]NO)	O(SC[6]NO)	119.2810	0.000	1	119.2810	0.000	1	119.2810	0.000	1	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.5365	0.904	2	118.5365	0.818	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	116.6750	0.000	1	116.6750	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2110	0.000	1	119.2110	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.4248	1.153	4	117.4248	1.330	4	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CBr2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBr2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.5620	0.000	1	119.5620	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CBrCC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.5090	0.000	1	119.5090	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CBrCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2607	0.304	3	119.2607	0.092	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.8440	0.850	10	118.8440	0.723	10	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCCF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.1470	0.000	1	120.1470	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.5568	0.871	42	118.5568	0.759	42	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2275	0.424	2	119.2275	0.179	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCCP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.9260	0.000	1	118.9260	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCFF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.7833	0.686	3	120.7833	0.470	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCFH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.8310	0.000	1	119.8310	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.0962	0.397	6	120.0962	0.158	6	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4852	0.555	110	118.4852	0.308	110	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCHN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.1470	0.000	1	119.1470	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.9493	0.522	21	118.9493	0.273	21	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]FF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.1750	0.000	1	120.1750	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[3]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.8782	0.393	5	118.8782	0.154	5	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.3920	0.000	1	118.3920	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4450	0.177	2	118.4450	0.031	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.1070	0.317	3	118.1070	0.101	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.6675	0.502	8	119.6675	0.252	8	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]FF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.6500	0.000	1	119.6500	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]FN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.7720	0.000	1	120.7720	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.3933	0.859	26	118.3933	0.738	26	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]HN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.5070	0.000	1	119.5070	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2820	0.522	6	119.2820	0.273	6	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.2698	0.874	16	118.2698	0.763	16	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.9020	0.000	1	118.9020	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.3340	0.000	1	119.3340	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4263	0.964	4	118.4263	0.929	4	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.6180	0.144	2	118.6180	0.021	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.2756	0.422	12	118.2756	0.178	12	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.4790	1.150	2	118.4790	1.322	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.5950	0.511	2	118.5950	0.261	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2210	0.082	2	119.2210	0.007	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.5854	0.500	16	118.5854	0.250	16	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.3400	0.313	2	119.3400	0.098	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.9025	0.383	4	119.9025	0.147	4	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.3847	0.857	11	118.3847	0.734	11	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.9770	0.000	1	119.9770	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2990	0.000	1	119.2990	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2C)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.7187	0.234	3	119.7187	0.055	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCl2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.5305	0.450	2	119.5305	0.203	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CClHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CClHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.4090	0.098	2	119.4090	0.010	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CF3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CF3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.6193	1.028	3	120.6193	1.057	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.2125	0.677	122	118.2125	0.459	122	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHN)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.0103	0.571	9	119.0103	0.326	9	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CHHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.1350	0.000	1	118.1350	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.7110	0.758	8	118.7110	0.575	8	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CHII)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHII)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.6270	0.166	3	118.6270	0.028	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CIIS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CIIS)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.2840	0.037	2	119.2840	0.001	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CN[5]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.8300	0.000	1	118.8300	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CPdCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CPdCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.0887	0.295	3	119.0887	0.087	3	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CPdHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CPdHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	116.4510	0.033	2	116.4510	0.001	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CRhCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CRhCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.8940	0.679	2	117.8940	0.461	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CRuHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CRuHP)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.9875	0.704	2	117.9875	0.495	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CSnHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CSnHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.7250	0.000	1	118.7250	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.3330	0.000	1	119.3330	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	116.8655	0.651	2	116.8655	0.424	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.1400	0.000	1	119.1400	0.000	1	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	119.5339	0.977	9	119.5339	0.954	9	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.3110	0.410	2	120.3110	0.168	2	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	117.5767	0.776	7	117.5767	0.602	7	118.5863	0.720	531	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[3]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	119.1674	0.764	8	119.1674	0.583	8	118.9209	0.416	21	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[3]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	118.7692	0.537	13	118.7692	0.288	13	118.9209	0.416	21	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	118.8240	0.000	1	118.8240	0.000	1	118.4745	0.128	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	118.3580	0.334	3	118.3580	0.111	3	118.4745	0.128	4	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.2588	0.526	5	119.2588	0.276	5	118.7819	0.461	81	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.7940	0.000	1	119.7940	0.000	1	118.7819	0.461	81	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.5880	0.556	52	118.5880	0.310	52	118.7819	0.461	81	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.0965	0.807	22	119.0965	0.651	22	118.7819	0.461	81	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.5440	0.000	1	118.5440	0.000	1	118.7819	0.461	81	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.3260	0.365	11	118.3260	0.133	11	118.6052	0.478	84	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.6205	0.759	61	118.6205	0.576	61	118.6052	0.478	84	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.7832	0.477	12	118.7832	0.227	12	118.6052	0.478	84	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	119.4897	0.612	3	119.4897	0.375	3	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NMnCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NMnCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.1105	0.192	2	118.1105	0.037	2	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NNiCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NNiCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	121.2160	0.000	1	121.2160	0.000	1	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NReCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NReCC)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	120.7382	0.423	5	120.7382	0.179	5	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRh2C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRh2C)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	118.4260	0.000	1	118.4260	0.000	1	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(NRu3)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	S(C[6a]C[6a]2)(NRu3)(O)2	O(SC[6a]NO)	O(SC[6a]NO)	117.4580	0.000	1	117.4580	0.000	1	119.6524	1.750	13	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N[5]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	S(C[6a]C[6a]2)(N[5]C[5]2H)(O)2	O(SC[6a]N[5]O)	O(SC[6a]N[5]O)	120.1997	0.535	3	120.1997	0.286	3	120.1997	0.286	3	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:N[6]-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	S(C[6a]C[6a]2)(N[6]C[6]2H)(O)2	O(SC[6a]N[6]O)	O(SC[6a]N[6]O)	119.6560	0.000	1	119.6560	0.000	1	119.6560	0.000	1	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	C[6a]-3:S-4:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	O(SC[6a]OS)	O(SC[6a]OS)	130.7245	4.436	2	130.7245	19.675	2	130.7245	19.675	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NB[5]S)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NB[5]S)(CF3)(O)2	O(SCNO)	O(SCNO)	121.2760	0.088	2	121.2760	0.008	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[3x6]S)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[3x6]S)(CH3)(O)2	O(SCNO)	O(SCNO)	117.3495	0.537	2	117.3495	0.288	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5,5]H)(CHHS)(O)2	O(SCNO)	O(SCNO)	S(NC[5,5]H)(CHHS)(O)2	O(SCNO)	O(SCNO)	118.6440	0.000	1	118.6440	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]C)(CC3)(O)2	O(SCNO)	O(SCNO)	S(NC[5]C)(CC3)(O)2	O(SCNO)	O(SCNO)	119.0300	0.000	1	119.0300	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]C)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5]C)(CH3)(O)2	O(SCNO)	O(SCNO)	118.9610	0.425	3	118.9610	0.181	3	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]H)(CC3)(O)2	O(SCNO)	O(SCNO)	S(NC[5]H)(CC3)(O)2	O(SCNO)	O(SCNO)	118.5476	0.864	5	118.5476	0.747	5	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[5]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	117.9290	0.000	1	117.9290	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]H)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5]H)(CH3)(O)2	O(SCNO)	O(SCNO)	119.1366	0.349	8	119.1366	0.122	8	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5]Pd)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5]Pd)(CH3)(O)2	O(SCNO)	O(SCNO)	116.0830	0.000	1	116.0830	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]C)(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]C)(CCHH)(O)2	O(SCNO)	O(SCNO)	119.4820	0.000	1	119.4820	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]C)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]C)(CF3)(O)2	O(SCNO)	O(SCNO)	122.1770	0.000	1	122.1770	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]C)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]C)(CH3)(O)2	O(SCNO)	O(SCNO)	119.4436	0.199	8	119.4436	0.040	8	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]C[6])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]C[6])(CH3)(O)2	O(SCNO)	O(SCNO)	119.2565	0.612	2	119.2565	0.374	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	O(SCNO)	119.6135	0.500	6	119.6135	0.250	6	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[5a]S)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[5a]S)(CH3)(O)2	O(SCNO)	O(SCNO)	120.3465	0.279	4	120.3465	0.078	4	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6]2)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6]2)(CH3)(O)2	O(SCNO)	O(SCNO)	118.4750	0.000	1	118.4750	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(CC3)(O)2	O(SCNO)	O(SCNO)	S(NC[6]H)(CC3)(O)2	O(SCNO)	O(SCNO)	119.2195	1.070	2	119.2195	1.145	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[6]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	119.0160	0.000	1	119.0160	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6]H)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6]H)(CH3)(O)2	O(SCNO)	O(SCNO)	118.5303	0.265	3	118.5303	0.070	3	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]2)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]2)(CF3)(O)2	O(SCNO)	O(SCNO)	122.0810	0.263	2	122.0810	0.069	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]2)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]2)(CH3)(O)2	O(SCNO)	O(SCNO)	119.1522	0.570	4	119.1522	0.325	4	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]C)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]C)(CF3)(O)2	O(SCNO)	O(SCNO)	121.9277	0.264	6	121.9277	0.070	6	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	O(SCNO)	119.1958	0.528	29	119.1958	0.279	29	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]C[4])(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]C[4])(CH3)(O)2	O(SCNO)	O(SCNO)	119.4630	0.000	1	119.4630	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]C[6])(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]C[6])(CF3)(O)2	O(SCNO)	O(SCNO)	122.8640	0.000	1	122.8640	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	O(SCNO)	119.4745	0.372	4	119.4745	0.138	4	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]H)(CF3)(O)2	O(SCNO)	O(SCNO)	121.7385	0.069	2	121.7385	0.005	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]H)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]H)(CH3)(O)2	O(SCNO)	O(SCNO)	118.8135	0.595	24	118.8135	0.354	24	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]Pd)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]Pd)(CF3)(O)2	O(SCNO)	O(SCNO)	118.9960	0.933	2	118.9960	0.871	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]Rh)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]Rh)(CF3)(O)2	O(SCNO)	O(SCNO)	118.7896	0.507	8	118.7896	0.257	8	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]Ru)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]Ru)(CH3)(O)2	O(SCNO)	O(SCNO)	116.2490	0.000	1	116.2490	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]S)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]S)(CF3)(O)2	O(SCNO)	O(SCNO)	122.8627	0.223	3	122.8627	0.050	3	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NC[6a]S)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NC[6a]S)(CH3)(O)2	O(SCNO)	O(SCNO)	119.6810	0.665	2	119.6810	0.442	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NClS)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NClS)(CH3)(O)2	O(SCNO)	O(SCNO)	119.6185	0.132	2	119.6185	0.017	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NIrC)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NIrC)(CF3)(O)2	O(SCNO)	O(SCNO)	118.4278	0.648	11	118.4278	0.420	11	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NIrC)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NIrC)(CH3)(O)2	O(SCNO)	O(SCNO)	116.9092	0.374	5	116.9092	0.140	5	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NNiC)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NNiC)(CF3)(O)2	O(SCNO)	O(SCNO)	117.2385	0.616	2	117.2385	0.379	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NPdH)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NPdH)(CF3)(O)2	O(SCNO)	O(SCNO)	117.4980	0.000	1	117.4980	0.000	1	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NRhC)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NRhC)(CF3)(O)2	O(SCNO)	O(SCNO)	118.7047	0.273	3	118.7047	0.075	3	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NRuC)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NRuC)(CF3)(O)2	O(SCNO)	O(SCNO)	118.5245	0.648	2	118.5245	0.420	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NSbH)(CF3)(O)2	O(SCNO)	O(SCNO)	S(NSbH)(CF3)(O)2	O(SCNO)	O(SCNO)	120.0055	1.302	2	120.0055	1.695	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N-3:C-4:O-1:O-1:	S-4:	S-4:	S(NSiH)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NSiH)(CH3)(O)2	O(SCNO)	O(SCNO)	118.4065	0.039	2	118.4065	0.002	2	119.2044	1.601	172	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[3]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[3]C[3]2)(CC3)(O)2	O(SN[3]CO)	O(SN[3]CO)	S(N[3]C[3]2)(CC3)(O)2	O(SN[3]CO)	O(SN[3]CO)	117.4920	0.275	3	117.4920	0.076	3	117.4017	0.144	7	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[3]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[3]C[3]2)(CCHH)(O)2	O(SN[3]CO)	O(SN[3]CO)	S(N[3]C[3]2)(CCHH)(O)2	O(SN[3]CO)	O(SN[3]CO)	117.5657	0.112	3	117.5657	0.012	3	117.4017	0.144	7	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[3]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[3]C[3]2)(CH3)(O)2	O(SN[3]CO)	O(SN[3]CO)	S(N[3]C[3]2)(CH3)(O)2	O(SN[3]CO)	O(SN[3]CO)	116.6390	0.000	1	116.6390	0.000	1	117.4017	0.144	7	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[4]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]2)(CC3)(O)2	O(SN[4]CO)	O(SN[4]CO)	S(N[4]C[4]2)(CC3)(O)2	O(SN[4]CO)	O(SN[4]CO)	119.2470	0.000	1	119.2470	0.000	1	118.9415	0.187	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[4]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[4]C[4]2)(CH3)(O)2	O(SN[4]CO)	O(SN[4]CO)	S(N[4]C[4]2)(CH3)(O)2	O(SN[4]CO)	O(SN[4]CO)	118.6360	0.000	1	118.6360	0.000	1	118.9415	0.187	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.5810	0.000	1	119.5810	0.000	1	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	118.9755	0.199	4	118.9755	0.040	4	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.3343	0.157	3	119.3343	0.025	3	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]C[5])(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.2470	0.000	1	119.2470	0.000	1	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.2362	0.430	5	119.2362	0.185	5	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6]P[5])(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	121.1038	0.185	4	121.1038	0.034	4	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.2590	0.317	7	119.2590	0.101	7	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.7010	0.000	1	119.7010	0.000	1	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.3000	0.000	2	119.3000	0.000	2	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5])(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	122.2990	0.000	1	122.2990	0.000	1	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.2383	0.777	6	119.2383	0.604	6	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.1224	0.936	5	119.1224	0.876	5	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.3820	0.471	2	119.3820	0.222	2	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5]2)(CF3)(O)2	O(SN[5]CO)	O(SN[5]CO)	122.4160	0.288	2	122.4160	0.083	2	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]2)(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	119.3855	0.573	29	119.3855	0.328	29	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5]C[5]N[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	S(N[5]C[5]N[5])(CH3)(O)2	O(SN[5]CO)	O(SN[5]CO)	117.5690	0.000	1	117.5690	0.000	1	119.5017	0.824	74	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	118.9258	0.536	5	118.9258	0.287	5	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	120.6510	0.000	1	120.6510	0.000	1	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	119.3516	0.700	9	119.3516	0.490	9	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	119.4295	0.843	8	119.4295	0.711	8	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	120.3160	0.000	1	120.3160	0.000	1	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]2)(CF3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a]2)(CF3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	124.3610	0.000	1	124.3610	0.000	1	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]2)(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a]2)(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	120.0345	0.551	2	120.0345	0.303	2	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]N[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a]N[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	119.8840	0.000	1	119.8840	0.000	1	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[5a]C[5a]O[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	S(N[5a]C[5a]O[5a])(CH3)(O)2	O(SN[5a]CO)	O(SN[5a]CO)	119.5200	0.000	1	119.5200	0.000	1	119.6217	1.362	29	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6,6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6,6]C[6,6]2)(CF3)(O)2	O(SN[6,6]CO)	O(SN[6,6]CO)	S(N[6,6]C[6,6]2)(CF3)(O)2	O(SN[6,6]CO)	O(SN[6,6]CO)	122.9335	0.059	2	122.9335	0.003	2	122.9335	0.003	2	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6]C[6])(CC3)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6,6]C[6])(CC3)(O)2	O(SN[6]CO)	O(SN[6]CO)	118.9980	0.649	2	118.9980	0.421	2	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[6])(CC3)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC3)(O)2	O(SN[6]CO)	O(SN[6]CO)	120.0900	0.000	1	120.0900	0.000	1	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	O(SN[6]CO)	O(SN[6]CO)	118.4020	0.000	1	118.4020	0.000	1	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	O(SN[6]CO)	O(SN[6]CO)	118.8317	0.559	3	118.8317	0.312	3	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CCCH)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CCCH)(O)2	O(SN[6]CO)	O(SN[6]CO)	120.0560	0.000	1	120.0560	0.000	1	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CCHH)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CCHH)(O)2	O(SN[6]CO)	O(SN[6]CO)	119.3070	0.918	2	119.3070	0.842	2	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CC[6a]HH)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CC[6a]HH)(O)2	O(SN[6]CO)	O(SN[6]CO)	119.0670	0.482	2	119.0670	0.233	2	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CF3)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	O(SN[6]CO)	O(SN[6]CO)	122.3322	0.845	10	122.3322	0.714	10	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	3:4:1:1:	4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:	S-4:	S(N[6]C[6]2)(CH3)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	O(SN[6]CO)	O(SN[6]CO)	118.4111	0.814	10	118.4111	0.663	10	119.9131	3.396	32	118.8739	1.392	1136	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(CCFF)(Cl)(O)2	O(SClCO)	O(SClCO)	S(CCFF)(Cl)(O)2	O(SClCO)	O(SClCO)	121.8625	1.119	2	121.8625	1.253	2	121.8625	1.253	2	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:F-1:O-1:O-1:	S-4:	S-4:	S(CCHH)(F)(O)2	O(SCFO)	O(SCFO)	S(CCHH)(F)(O)2	O(SCFO)	O(SCFO)	117.7531	2.933	8	117.7531	8.605	8	116.8212	14.759	10	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:F-1:O-1:O-1:	S-4:	S-4:	S(CC[5]HH)(F)(O)2	O(SCFO)	O(SCFO)	S(CC[5]HH)(F)(O)2	O(SCFO)	O(SCFO)	113.0935	6.153	2	113.0935	37.854	2	116.8212	14.759	10	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC3)(O)3	O(SCOO)	O(SCOO)	S(CC3)(O)3	O(SCOO)	O(SCOO)	112.8557	3.357	6	112.8557	11.272	6	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CCCH)(O)3	O(SCOO)	O(SCOO)	S(CCCH)(O)3	O(SCOO)	O(SCOO)	112.7899	0.479	9	112.7899	0.230	9	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CCFF)(O)3	O(SCOO)	O(SCOO)	S(CCFF)(O)3	O(SCOO)	O(SCOO)	114.4768	1.627	12	114.4768	2.647	12	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CCHH)(O)3	O(SCOO)	O(SCOO)	S(CCHH)(O)3	O(SCOO)	O(SCOO)	112.5711	0.997	307	112.5711	0.994	307	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(O)3	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(O)3	O(SCOO)	O(SCOO)	112.4371	1.293	131	112.4371	1.671	131	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC[5,5]HH)(O)3	O(SCOO)	O(SCOO)	S(CC[5,5]HH)(O)3	O(SCOO)	O(SCOO)	112.3593	0.987	6	112.3593	0.973	6	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC[6]2H)(O)3	O(SCOO)	O(SCOO)	S(CC[6]2H)(O)3	O(SCOO)	O(SCOO)	113.5403	1.360	9	113.5403	1.849	9	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC[6]HH)(O)3	O(SCOO)	O(SCOO)	S(CC[6]HH)(O)3	O(SCOO)	O(SCOO)	112.1167	1.444	3	112.1167	2.085	3	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(O)3	O(SCOO)	O(SCOO)	S(CC[6a]HH)(O)3	O(SCOO)	O(SCOO)	112.5187	0.798	42	112.5187	0.636	42	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CF3)(O)3	O(SCOO)	O(SCOO)	S(CF3)(O)3	O(SCOO)	O(SCOO)	114.8852	1.797	9537	114.8852	3.229	9537	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CFFS)(O)3	O(SCOO)	O(SCOO)	S(CFFS)(O)3	O(SCOO)	O(SCOO)	115.5860	0.736	3	115.5860	0.542	3	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CH3)(O)3	O(SCOO)	O(SCOO)	S(CH3)(O)3	O(SCOO)	O(SCOO)	112.2845	1.409	249	112.2845	1.986	249	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CHHN)(O)3	O(SCOO)	O(SCOO)	S(CHHN)(O)3	O(SCOO)	O(SCOO)	112.9550	0.998	27	112.9550	0.996	27	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CN[5]3)(O)3	O(SCOO)	O(SCOO)	S(CN[5]3)(O)3	O(SCOO)	O(SCOO)	115.4740	0.688	29	115.4740	0.474	29	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CN[5]HH)(O)3	O(SCOO)	O(SCOO)	S(CN[5]HH)(O)3	O(SCOO)	O(SCOO)	115.2418	2.235	6	115.2418	4.993	6	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CN[5a]3)(O)3	O(SCOO)	O(SCOO)	S(CN[5a]3)(O)3	O(SCOO)	O(SCOO)	114.6177	0.237	3	114.6177	0.056	3	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C-4:O-1:O-1:O-1:	S-4:	S-4:	S(CN[6]HH)(O)3	O(SCOO)	O(SCOO)	S(CN[6]HH)(O)3	O(SCOO)	O(SCOO)	112.4500	0.397	3	112.4500	0.158	3	114.7033	3.495	10382	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C[4]-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,5]C[4]H)(Cl)(O)2	O(SC[4]ClO)	O(SC[4]ClO)	S(C[4]C[4,5]C[4]H)(Cl)(O)2	O(SC[4]ClO)	O(SC[4]ClO)	119.7710	0.000	1	119.7710	0.000	1	119.7710	0.000	1	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C[4]-4:F-1:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,6]C[4]H)(F)(O)2	O(SC[4]FO)	O(SC[4]FO)	S(C[4]C[4,6]C[4]H)(F)(O)2	O(SC[4]FO)	O(SC[4]FO)	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C[5]-4:Cl-1:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(Cl)(O)2	O(SC[5]ClO)	O(SC[5]ClO)	S(C[5]C[5]2Fe)(Cl)(O)2	O(SC[5]ClO)	O(SC[5]ClO)	120.7887	0.263	4	120.7887	0.069	4	120.7887	0.069	4	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C[5]-4:O-1:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(O)3	O(SC[5]OO)	O(SC[5]OO)	S(C[5]C[5]2Fe)(O)3	O(SC[5]OO)	O(SC[5]OO)	112.8951	1.047	24	112.8951	1.097	24	112.8951	1.097	24	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	C[6]-4:F-1:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(F)(O)2	O(SC[6]FO)	O(SC[6]FO)	S(C[6]C[6]2H)(F)(O)2	O(SC[6]FO)	O(SC[6]FO)	118.1720	0.000	1	118.1720	0.000	1	118.1720	0.000	1	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	N-4:O-1:O-1:O-1:	S-4:	S-4:	S(NC3)(O)3	O(SNOO)	O(SNOO)	S(NC3)(O)3	O(SNOO)	O(SNOO)	115.6980	0.000	1	115.6980	0.000	1	115.5331	1.232	7	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	N-4:O-1:O-1:O-1:	S-4:	S-4:	S(NC[6]HH)(O)3	O(SNOO)	O(SNOO)	S(NC[6]HH)(O)3	O(SNOO)	O(SNOO)	115.4383	1.610	3	115.4383	2.591	3	115.5331	1.232	7	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	N-4:O-1:O-1:O-1:	S-4:	S-4:	S(NH3)(O)3	O(SNOO)	O(SNOO)	S(NH3)(O)3	O(SNOO)	O(SNOO)	115.5730	1.037	3	115.5730	1.076	3	115.5331	1.232	7	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	O-4:O-1:O-1:O-1:	S-4:	S-4:	S(OH3)(O)3	O(SO3)	O(SO3)	S(OH3)(O)3	O(SO3)	O(SO3)	111.0360	0.035	3	111.0360	0.001	3	111.0360	0.001	3	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	P-4:O-1:O-1:O-1:	S-4:	S-4:	S(PC3)(O)3	O(SOOP)	O(SOOP)	S(PC3)(O)3	O(SOOP)	O(SOOP)	114.6147	0.177	3	114.6147	0.031	3	114.4715	0.064	6	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	P-4:O-1:O-1:O-1:	S-4:	S-4:	S(PCCN)(O)3	O(SOOP)	O(SOOP)	S(PCCN)(O)3	O(SOOP)	O(SOOP)	114.3283	0.257	3	114.3283	0.066	3	114.4715	0.064	6	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:1:1:1:	4:	4:	S-4:O-1:O-1:O-1:	S-4:	S-4:	S(SO3)(O)3	O(SOOS)	O(SOOS)	S(SO3)(O)3	O(SOOS)	O(SOOS)	113.8518	0.846	50	113.8518	0.716	50	113.8518	0.716	50	114.7009	3.525	10491	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:C-2:O-1:O-1:	S-4:	S-4:	S(CC3)(CC)(O)2	O(SCCO)	O(SCCO)	S(CC3)(CC)(O)2	O(SCCO)	O(SCCO)	118.8970	0.000	1	118.8970	0.000	1	118.8970	0.000	1	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CC3)(NC)(O)2	O(SCNO)	O(SCNO)	S(CC3)(NC)(O)2	O(SCNO)	O(SCNO)	118.2792	0.839	4	118.2792	0.703	4	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CCFF)(NS)(O)2	O(SCNO)	O(SCNO)	S(CCFF)(NS)(O)2	O(SCNO)	O(SCNO)	118.7335	0.800	2	118.7335	0.640	2	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(NC)(O)2	O(SCNO)	O(SCNO)	S(CCHH)(NC)(O)2	O(SCNO)	O(SCNO)	116.1860	0.000	1	116.1860	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(NN)(O)2	O(SCNO)	O(SCNO)	S(CCHH)(NN)(O)2	O(SCNO)	O(SCNO)	120.1050	0.000	1	120.1050	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CC[5a]HH)(NH)(O)2	O(SCNO)	O(SCNO)	S(CC[5a]HH)(NH)(O)2	O(SCNO)	O(SCNO)	118.9420	0.000	1	118.9420	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(NC)(O)2	O(SCNO)	O(SCNO)	S(CC[6a]HH)(NC)(O)2	O(SCNO)	O(SCNO)	118.9400	0.000	1	118.9400	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NAs)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NAs)(O)2	O(SCNO)	O(SCNO)	117.5350	0.000	1	117.5350	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NBr)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NBr)(O)2	O(SCNO)	O(SCNO)	119.7540	0.000	1	119.7540	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NC)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NC)(O)2	O(SCNO)	O(SCNO)	119.8342	2.039	6	119.8342	4.157	6	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NI)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NI)(O)2	O(SCNO)	O(SCNO)	118.5005	0.333	2	118.5005	0.111	2	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NN)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NN)(O)2	O(SCNO)	O(SCNO)	123.0210	0.000	1	123.0210	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NP)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NP)(O)2	O(SCNO)	O(SCNO)	117.0358	0.427	5	117.0358	0.182	5	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CF3)(NS)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NS)(O)2	O(SCNO)	O(SCNO)	118.5524	1.053	467	118.5524	1.108	467	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CH3)(NC)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NC)(O)2	O(SCNO)	O(SCNO)	117.3411	1.697	7	117.3411	2.878	7	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CH3)(NN)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NN)(O)2	O(SCNO)	O(SCNO)	119.7200	0.000	1	119.7200	0.000	1	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:N-2:O-1:O-1:	S-4:	S-4:	S(CH3)(NS)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NS)(O)2	O(SCNO)	O(SCNO)	115.7184	0.705	20	115.7184	0.497	20	118.4371	1.510	521	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(OC)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(OC)(O)2	O(SCOO)	O(SCOO)	118.9305	0.264	2	118.9305	0.070	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(OCu)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(OCu)(O)2	O(SCOO)	O(SCOO)	113.8720	0.000	1	113.8720	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(OH)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(OH)(O)2	O(SCOO)	O(SCOO)	117.5185	3.193	2	117.5185	10.193	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(ONi)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(ONi)(O)2	O(SCOO)	O(SCOO)	113.7250	0.000	1	113.7250	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(OPd)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(OPd)(O)2	O(SCOO)	O(SCOO)	114.6057	0.534	3	114.6057	0.285	3	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(OSn)(O)2	O(SCOO)	O(SCOO)	S(CCHH)(OSn)(O)2	O(SCOO)	O(SCOO)	114.6595	0.067	2	114.6595	0.005	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(OB)(O)2	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(OB)(O)2	O(SCOO)	O(SCOO)	117.1000	0.000	1	117.1000	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(SCOO)	119.0963	0.998	3	119.0963	0.995	3	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(OC[6,6])(O)2	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(OC[6,6])(O)2	O(SCOO)	O(SCOO)	120.2687	0.363	6	120.2687	0.132	6	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(SCOO)	119.5183	0.367	7	119.5183	0.135	7	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(SCOO)	118.5592	1.037	17	118.5592	1.076	17	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)(OC)(O)2	O(SCOO)	O(SCOO)	S(CC[6a]CH)(OC)(O)2	O(SCOO)	O(SCOO)	118.6760	0.153	2	118.6760	0.023	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(OC[6a])(O)2	O(SCOO)	O(SCOO)	S(CC[6a]HH)(OC[6a])(O)2	O(SCOO)	O(SCOO)	119.3570	0.965	3	119.3570	0.930	3	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(SCOO)	119.4499	0.633	8	119.4499	0.401	8	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OBi)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OBi)(O)2	O(SCOO)	O(SCOO)	116.7840	0.000	1	116.7840	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)	122.6039	0.629	19	122.6039	0.395	19	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OCa)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OCa)(O)2	O(SCOO)	O(SCOO)	115.2915	0.517	2	115.2915	0.267	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OCo)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OCo)(O)2	O(SCOO)	O(SCOO)	116.4901	1.044	14	116.4901	1.089	14	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OCr)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OCr)(O)2	O(SCOO)	O(SCOO)	116.7190	0.061	2	116.7190	0.004	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OCu)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OCu)(O)2	O(SCOO)	O(SCOO)	116.3210	0.731	5	116.3210	0.535	5	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OFe)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OFe)(O)2	O(SCOO)	O(SCOO)	116.7591	0.947	122	116.7591	0.897	122	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OGa)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OGa)(O)2	O(SCOO)	O(SCOO)	118.7860	0.317	2	118.7860	0.100	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OH)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OH)(O)2	O(SCOO)	O(SCOO)	118.4987	2.777	7	118.4987	7.712	7	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OIr)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OIr)(O)2	O(SCOO)	O(SCOO)	116.7777	1.116	15	116.7777	1.245	15	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OLi)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OLi)(O)2	O(SCOO)	O(SCOO)	116.2765	0.285	2	116.2765	0.081	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OMn)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OMn)(O)2	O(SCOO)	O(SCOO)	116.6757	0.863	32	116.6757	0.746	32	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OMo)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OMo)(O)2	O(SCOO)	O(SCOO)	118.0004	0.937	14	118.0004	0.877	14	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(ONi)(O)2	O(SCOO)	O(SCOO)	S(CF3)(ONi)(O)2	O(SCOO)	O(SCOO)	116.7580	0.437	4	116.7580	0.191	4	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OOs)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OOs)(O)2	O(SCOO)	O(SCOO)	116.8097	0.911	3	116.8097	0.831	3	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OP)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OP)(O)2	O(SCOO)	O(SCOO)	122.9030	0.000	1	122.9030	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OPd)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OPd)(O)2	O(SCOO)	O(SCOO)	116.6840	1.212	31	116.6840	1.468	31	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OPt)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OPt)(O)2	O(SCOO)	O(SCOO)	116.6830	0.836	2	116.6830	0.699	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(ORe)(O)2	O(SCOO)	O(SCOO)	S(CF3)(ORe)(O)2	O(SCOO)	O(SCOO)	116.2193	1.078	4	116.2193	1.161	4	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(ORh)(O)2	O(SCOO)	O(SCOO)	S(CF3)(ORh)(O)2	O(SCOO)	O(SCOO)	116.4666	0.537	5	116.4666	0.288	5	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(ORu)(O)2	O(SCOO)	O(SCOO)	S(CF3)(ORu)(O)2	O(SCOO)	O(SCOO)	116.8926	0.746	21	116.8926	0.556	21	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OSb)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OSb)(O)2	O(SCOO)	O(SCOO)	117.8972	0.873	5	117.8972	0.762	5	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OSi)(O)2	O(SCOO)	O(SCOO)	120.2408	0.732	6	120.2408	0.536	6	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OSn)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OSn)(O)2	O(SCOO)	O(SCOO)	117.7725	0.535	14	117.7725	0.286	14	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OW)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OW)(O)2	O(SCOO)	O(SCOO)	117.0338	0.503	5	117.0338	0.253	5	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CF3)(OZn)(O)2	O(SCOO)	O(SCOO)	S(CF3)(OZn)(O)2	O(SCOO)	O(SCOO)	115.8980	0.000	1	115.8980	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(SCOO)	119.1216	0.917	44	119.1216	0.840	44	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(OH)(O)2	O(SCOO)	O(SCOO)	S(CH3)(OH)(O)2	O(SCOO)	O(SCOO)	117.6570	0.000	1	117.6570	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)	120.9650	1.219	2	120.9650	1.486	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(OO)(O)2	O(SCOO)	O(SCOO)	S(CH3)(OO)(O)2	O(SCOO)	O(SCOO)	120.6340	0.199	2	120.6340	0.040	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(OPd)(O)2	O(SCOO)	O(SCOO)	S(CH3)(OPd)(O)2	O(SCOO)	O(SCOO)	114.6610	0.000	1	114.6610	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CH3)(OSn)(O)2	O(SCOO)	O(SCOO)	S(CH3)(OSn)(O)2	O(SCOO)	O(SCOO)	114.9240	0.600	4	114.9240	0.361	4	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CHHS)(OC)(O)2	O(SCOO)	O(SCOO)	S(CHHS)(OC)(O)2	O(SCOO)	O(SCOO)	119.9960	0.000	1	119.9960	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CN[5]HH)(OIr)(O)2	O(SCOO)	O(SCOO)	S(CN[5]HH)(OIr)(O)2	O(SCOO)	O(SCOO)	114.8750	0.000	1	114.8750	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CN[5]HH)(OPd)(O)2	O(SCOO)	O(SCOO)	S(CN[5]HH)(OPd)(O)2	O(SCOO)	O(SCOO)	114.4560	0.000	1	114.4560	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CN[5]HH)(ORu)(O)2	O(SCOO)	O(SCOO)	S(CN[5]HH)(ORu)(O)2	O(SCOO)	O(SCOO)	114.9175	0.245	2	114.9175	0.060	2	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CN[5a]N[5]2)(OFe)(O)2	O(SCOO)	O(SCOO)	S(CN[5a]N[5]2)(OFe)(O)2	O(SCOO)	O(SCOO)	117.4780	0.000	1	117.4780	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:O-2:O-1:O-1:	S-4:	S-4:	S(CN[5a]N[5]2)(OMn)(O)2	O(SCOO)	O(SCOO)	S(CN[5a]N[5]2)(OMn)(O)2	O(SCOO)	O(SCOO)	117.2030	0.000	1	117.2030	0.000	1	117.6008	3.474	458	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:S-2:O-1:O-1:	S-4:	S-4:	S(CCHH)(SC)(O)2	O(SCOS)	O(SCOS)	S(CCHH)(SC)(O)2	O(SCOS)	O(SCOS)	120.1220	0.000	1	120.1220	0.000	1	119.6115	0.521	2	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C-4:S-2:O-1:O-1:	S-4:	S-4:	S(CH3)(SS)(O)2	O(SCOS)	O(SCOS)	S(CH3)(SS)(O)2	O(SCOS)	O(SCOS)	119.1010	0.000	1	119.1010	0.000	1	119.6115	0.521	2	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C[5]-4:N-2:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(NN)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2Fe)(NN)(O)2	O(SC[5]NO)	O(SC[5]NO)	120.9035	0.258	2	120.9035	0.067	2	120.9035	0.067	2	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:	C[5]-4:O-2:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(OPd)(O)2	O(SC[5]OO)	O(SC[5]OO)	S(C[5]C[5]2Fe)(OPd)(O)2	O(SC[5]OO)	O(SC[5]OO)	115.5580	0.000	1	115.5580	0.000	1	115.5580	0.000	1	118.0532	2.614	985	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CCFF)(CBrS)(O)2	O(SCCO)	O(SCCO)	S(CCFF)(CBrS)(O)2	O(SCCO)	O(SCCO)	120.2695	1.059	2	120.2695	1.121	2	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CCHH)(CCC)(O)2	O(SCCO)	O(SCCO)	S(CCHH)(CCC)(O)2	O(SCCO)	O(SCCO)	118.8500	0.000	1	118.8500	0.000	1	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CCHH)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CCHH)(CCH)(O)2	O(SCCO)	O(SCCO)	118.3920	0.000	1	118.3920	0.000	1	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CC[5a]HH)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CC[5a]HH)(CCH)(O)2	O(SCCO)	O(SCCO)	117.8230	0.000	1	117.8230	0.000	1	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]HH)(CCH)(O)2	O(SCCO)	O(SCCO)	117.7820	0.000	1	117.7820	0.000	1	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CF3)(CCS)(O)2	O(SCCO)	O(SCCO)	S(CF3)(CCS)(O)2	O(SCCO)	O(SCCO)	120.1671	0.561	53	120.1671	0.314	53	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CF3)(CHS)(O)2	O(SCCO)	O(SCCO)	S(CF3)(CHS)(O)2	O(SCCO)	O(SCCO)	119.6705	1.033	2	119.6705	1.067	2	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CH3)(CCC)(O)2	O(SCCO)	O(SCCO)	S(CH3)(CCC)(O)2	O(SCCO)	O(SCCO)	117.7362	0.431	5	117.7362	0.185	5	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CH3)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CH3)(CCH)(O)2	O(SCCO)	O(SCCO)	116.5050	0.000	1	116.5050	0.000	1	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CHHP)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CHHP)(CCH)(O)2	O(SCCO)	O(SCCO)	117.9460	0.262	2	117.9460	0.068	2	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C-3:O-1:O-1:	S-4:	S-4:	S(CHHS)(CCH)(O)2	O(SCCO)	O(SCCO)	S(CHHS)(CCH)(O)2	O(SCCO)	O(SCCO)	118.9690	0.053	3	118.9690	0.003	3	119.7162	1.105	72	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	118.7090	0.420	6	118.7090	0.177	6	119.0831	0.613	8	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	O(SC[6a]CO)	O(SC[6a]CO)	120.2055	0.216	2	120.2055	0.047	2	119.0831	0.613	8	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC3)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CC3)(NCH)(O)2	O(SCNO)	O(SCNO)	118.6436	0.773	19	118.6436	0.598	19	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC3)(NHH)(O)2	O(SCNO)	O(SCNO)	S(CC3)(NHH)(O)2	O(SCNO)	O(SCNO)	117.5810	0.000	1	117.5810	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CCCH)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CCCH)(NCH)(O)2	O(SCNO)	O(SCNO)	118.1460	0.000	1	118.1460	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CCHH)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CCHH)(NCC)(O)2	O(SCNO)	O(SCNO)	119.3940	0.559	2	119.3940	0.312	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CCHH)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CCHH)(NCH)(O)2	O(SCNO)	O(SCNO)	119.0390	0.000	1	119.0390	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	118.6910	1.469	3	118.6910	2.157	3	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(NC[6]2)(O)2	O(SCNO)	O(SCNO)	S(CC[5,5,6]HH)(NC[6]2)(O)2	O(SCNO)	O(SCNO)	118.7700	0.308	2	118.7700	0.095	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(NC[6a]H)(O)2	O(SCNO)	O(SCNO)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	O(SCNO)	O(SCNO)	119.2688	0.851	6	119.2688	0.724	6	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5]HH)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CC[5]HH)(NCH)(O)2	O(SCNO)	O(SCNO)	119.4700	0.444	2	119.4700	0.197	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5]HH)(NN[6]H)(O)2	O(SCNO)	O(SCNO)	S(CC[5]HH)(NN[6]H)(O)2	O(SCNO)	O(SCNO)	119.1230	0.000	1	119.1230	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5a]HH)(NC[6a]H)(O)2	O(SCNO)	O(SCNO)	S(CC[5a]HH)(NC[6a]H)(O)2	O(SCNO)	O(SCNO)	119.5940	0.000	1	119.5940	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[5a]HH)(NHH)(O)2	O(SCNO)	O(SCNO)	S(CC[5a]HH)(NHH)(O)2	O(SCNO)	O(SCNO)	119.2600	0.000	1	119.2600	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[6]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CC[6]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	118.4550	0.198	2	118.4550	0.039	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CC[6a]CH)(NCC)(O)2	O(SCNO)	O(SCNO)	118.7277	0.346	3	118.7277	0.120	3	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	O(SCNO)	118.8220	0.625	3	118.8220	0.391	3	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	O(SCNO)	118.7398	1.009	4	118.7398	1.018	4	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(NC[6a]2)(O)2	O(SCNO)	O(SCNO)	S(CC[6a]HH)(NC[6a]2)(O)2	O(SCNO)	O(SCNO)	118.5040	0.000	1	118.5040	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CF3)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NCC)(O)2	O(SCNO)	O(SCNO)	122.6055	0.482	4	122.6055	0.232	4	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CF3)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NCH)(O)2	O(SCNO)	O(SCNO)	122.0817	0.540	8	122.0817	0.292	8	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CF3)(NFS)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NFS)(O)2	O(SCNO)	O(SCNO)	124.8185	0.254	2	124.8185	0.064	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CF3)(NHS)(O)2	O(SCNO)	O(SCNO)	S(CF3)(NHS)(O)2	O(SCNO)	O(SCNO)	123.8480	0.000	1	123.8480	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CFFP)(NHH)(O)2	O(SCNO)	O(SCNO)	S(CFFP)(NHH)(O)2	O(SCNO)	O(SCNO)	120.7570	0.000	1	120.7570	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NBH)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NBH)(O)2	O(SCNO)	O(SCNO)	119.1130	0.000	1	119.1130	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NCC)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NCC)(O)2	O(SCNO)	O(SCNO)	119.2191	0.433	17	119.2191	0.187	17	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NCH)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NCH)(O)2	O(SCNO)	O(SCNO)	119.1105	0.616	25	119.1105	0.379	25	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NCN)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NCN)(O)2	O(SCNO)	O(SCNO)	119.8950	0.000	1	119.8950	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NCS)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NCS)(O)2	O(SCNO)	O(SCNO)	119.5730	0.428	8	119.5730	0.183	8	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NHH)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NHH)(O)2	O(SCNO)	O(SCNO)	119.1020	0.000	1	119.1020	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NHP)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NHP)(O)2	O(SCNO)	O(SCNO)	118.5310	0.000	1	118.5310	0.000	1	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N-3:O-1:O-1:	S-4:	S-4:	S(CH3)(NHS)(O)2	O(SCNO)	O(SCNO)	S(CH3)(NHS)(O)2	O(SCNO)	O(SCNO)	119.0800	0.453	2	119.0800	0.205	2	119.4731	1.996	125	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C-4:N[6]-3:O-1:O-1:	S-4:	S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	O(SN[6]CO)	O(SN[6]CO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	O(SN[6]CO)	O(SN[6]CO)	119.3587	0.241	3	119.3587	0.058	3	119.3587	0.058	3	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	O(SC[3,3]C[6a]O)	O(SC[3,3]C[6a]O)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	O(SC[3,3]C[6a]O)	O(SC[3,3]C[6a]O)	119.0626	0.360	10	119.0626	0.130	10	119.0626	0.130	10	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,4]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	O(SC[3,4]C[6a]O)	O(SC[3,4]C[6a]O)	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	O(SC[3,4]C[6a]O)	O(SC[3,4]C[6a]O)	119.2415	0.001	2	119.2415	0.000	2	119.2415	0.000	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[3,5]C[6a]O)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[3,5]C[6a]O)	O(SC[3,5]C[6a]O)	117.7953	0.811	4	117.7953	0.657	4	117.9207	0.842	15	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	O(SC[3,5]C[6a]O)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	O(SC[3,5]C[6a]O)	O(SC[3,5]C[6a]O)	117.9664	0.986	11	117.9664	0.972	11	117.9207	0.842	15	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[3,6]C[6a]O)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[3,6]C[6a]O)	O(SC[3,6]C[6a]O)	119.2660	0.000	1	119.2660	0.000	1	119.3650	0.020	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	O(SC[3,6]C[6a]O)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	O(SC[3,6]C[6a]O)	O(SC[3,6]C[6a]O)	119.4640	0.000	1	119.4640	0.000	1	119.3650	0.020	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	118.7940	0.000	1	118.7940	0.000	1	119.1169	0.278	7	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	118.2490	0.000	1	118.2490	0.000	1	119.1169	0.278	7	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	119.2710	0.161	2	119.2710	0.026	2	119.1169	0.278	7	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	119.6360	0.420	2	119.6360	0.176	2	119.1169	0.278	7	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[3]O)	O(SC[6a]C[3]O)	118.9610	0.000	1	118.9610	0.000	1	119.1169	0.278	7	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3]-4:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	O(SC[3]N[6]O)	O(SC[3]N[6]O)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	O(SC[3]N[6]O)	O(SC[3]N[6]O)	117.9260	0.000	1	117.9260	0.000	1	117.9260	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3x3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	O(SC[3x3]C[6a]O)	O(SC[3x3]C[6a]O)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	O(SC[3x3]C[6a]O)	O(SC[3x3]C[6a]O)	118.7230	0.000	1	118.7230	0.000	1	118.7230	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[3x6]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	O(SC[3x6]NO)	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	O(SC[3x6]NO)	117.8850	0.074	2	117.8850	0.005	2	117.8850	0.005	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	O(SC[4,5]C[6a]O)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	O(SC[4,5]C[6a]O)	O(SC[4,5]C[6a]O)	117.9255	1.561	2	117.9255	2.435	2	118.2310	0.940	4	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	O(SC[4,5]C[6a]O)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	O(SC[4,5]C[6a]O)	O(SC[4,5]C[6a]O)	118.5365	0.112	2	118.5365	0.013	2	118.2310	0.940	4	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	O(SC[4,6]C[6a]O)	O(SC[4,6]C[6a]O)	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	O(SC[4,6]C[6a]O)	O(SC[4,6]C[6a]O)	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	118.2790	0.000	1	118.2790	0.000	1	118.5230	0.730	4	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	118.0140	0.139	2	118.0140	0.019	2	118.5230	0.730	4	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[4]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	O(SC[6a]C[4]O)	O(SC[6a]C[4]O)	119.7850	0.000	1	119.7850	0.000	1	118.5230	0.730	4	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	O(SC[5,5,6]C[6a]O)	O(SC[5,5,6]C[6a]O)	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	O(SC[5,5,6]C[6a]O)	O(SC[5,5,6]C[6a]O)	120.3180	0.000	1	120.3180	0.000	1	120.3180	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[5,5]C[6a]O)	O(SC[5,5]C[6a]O)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[5,5]C[6a]O)	O(SC[5,5]C[6a]O)	119.1760	0.000	1	119.1760	0.000	1	119.1760	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[5,6,6]C[6a]O)	O(SC[5,6,6]C[6a]O)	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	O(SC[5,6,6]C[6a]O)	O(SC[5,6,6]C[6a]O)	118.4200	0.000	1	118.4200	0.000	1	118.4200	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	119.5580	0.000	1	119.5580	0.000	1	118.5591	0.204	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	118.4050	0.000	1	118.4050	0.000	1	118.5591	0.204	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	118.4150	0.189	3	118.4150	0.036	3	118.5591	0.204	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	118.4737	0.487	4	118.4737	0.238	4	118.5591	0.204	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	O(SC[5,6]C[6a]O)	O(SC[5,6]C[6a]O)	118.5235	0.380	2	118.5235	0.144	2	118.5591	0.204	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	O(SC[5]C[6]O)	O(SC[5]C[6]O)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	O(SC[5]C[6]O)	O(SC[5]C[6]O)	118.1320	0.296	2	118.1320	0.087	2	118.1320	0.087	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.0227	0.358	3	119.0227	0.128	3	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.4380	0.000	1	119.4380	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.5462	0.617	5	118.5462	0.381	5	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	117.9910	0.000	1	117.9910	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.9660	0.000	1	118.9660	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.3240	0.000	1	118.3240	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	117.8620	0.000	1	117.8620	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.8280	0.000	1	118.8280	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	118.7200	0.407	2	118.7200	0.166	2	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.1430	0.222	4	119.1430	0.049	4	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	120.4900	0.000	1	120.4900	0.000	1	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[5]O)	O(SC[6a]C[5]O)	119.0766	0.444	5	119.0766	0.197	5	118.8882	0.363	26	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	O(SC[5]NO)	119.9108	0.345	10	119.9108	0.119	10	119.7222	0.646	17	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(NC[3]H)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2Fe)(NC[3]H)(O)2	O(SC[5]NO)	O(SC[5]NO)	119.7610	0.000	1	119.7610	0.000	1	119.7222	0.646	17	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(NC[5]H)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2Fe)(NC[5]H)(O)2	O(SC[5]NO)	O(SC[5]NO)	119.4830	0.000	1	119.4830	0.000	1	119.7222	0.646	17	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	O(SC[5]NO)	120.0178	0.305	4	120.0178	0.093	4	119.7222	0.646	17	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2H)(NC[6a]C)(O)2	O(SC[5]NO)	O(SC[5]NO)	S(C[5]C[5]2H)(NC[6a]C)(O)2	O(SC[5]NO)	O(SC[5]NO)	116.8540	0.000	1	116.8540	0.000	1	119.7222	0.646	17	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	O(SC[5]N[6]O)	O(SC[5]N[6]O)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	O(SC[5]N[6]O)	O(SC[5]N[6]O)	119.9240	0.000	1	119.9240	0.000	1	119.3525	0.653	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[5]-4:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	O(SC[5]N[6]O)	O(SC[5]N[6]O)	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	O(SC[5]N[6]O)	O(SC[5]N[6]O)	118.7810	0.000	1	118.7810	0.000	1	119.3525	0.653	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	118.8760	0.000	1	118.8760	0.000	1	119.1042	0.351	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	119.0075	0.376	4	119.0075	0.142	4	119.1042	0.351	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	O(SC[6,6]C[6a]O)	O(SC[6,6]C[6a]O)	119.2067	0.766	6	119.2067	0.587	6	119.1042	0.351	11	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(CCH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2H)(CCH)(O)2	O(SC[6]CO)	O(SC[6]CO)	117.1630	0.434	2	117.1630	0.188	2	117.1630	0.188	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	117.2782	0.452	4	117.2782	0.205	4	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.3130	0.710	3	118.3130	0.504	3	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	119.5410	0.841	2	119.5410	0.708	2	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.3440	0.000	1	118.3440	0.000	1	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.9610	0.000	1	118.9610	0.000	1	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.5613	0.277	4	118.5613	0.077	4	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	119.5510	0.755	2	119.5510	0.570	2	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.8534	0.172	5	118.8534	0.030	5	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.5460	0.675	2	118.5460	0.455	2	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	119.4236	0.202	5	119.4236	0.041	5	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	O(SC[6a]C[6]O)	O(SC[6a]C[6]O)	118.5300	0.404	3	118.5300	0.163	3	118.6829	0.604	32	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(NCH)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2H)(NCH)(O)2	O(SC[6]NO)	O(SC[6]NO)	118.2700	0.000	1	118.2700	0.000	1	119.4490	2.780	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:N-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2Ru)(NHH)(O)2	O(SC[6]NO)	O(SC[6]NO)	S(C[6]C[6]2Ru)(NHH)(O)2	O(SC[6]NO)	O(SC[6]NO)	120.6280	0.000	1	120.6280	0.000	1	119.4490	2.780	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	C[6]-4:N[6]-3:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	O(SC[6]N[6]O)	O(SC[6]N[6]O)	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	O(SC[6]N[6]O)	O(SC[6]N[6]O)	119.1980	0.000	1	119.1980	0.000	1	119.1980	0.000	1	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:3:1:1:	4:	4:	N[3]-4:C[6a]-3:O-1:O-1:	S-4:	S-4:	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)	119.6385	0.409	2	119.6385	0.168	2	119.6385	0.168	2	119.2274	1.351	368	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC3)2(O)2	O(SCCO)	O(SCCO)	S(CC3)2(O)2	O(SCCO)	O(SCCO)	118.2920	0.000	1	118.2920	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCCH)(CC3)(O)2	O(SCCO)	O(SCCO)	S(CCCH)(CC3)(O)2	O(SCCO)	O(SCCO)	117.9440	0.000	1	117.9440	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCCH)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CCCH)(CH3)(O)2	O(SCCO)	O(SCCO)	117.6630	0.000	1	117.6630	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCHH)(CCHS)(O)2	O(SCCO)	O(SCCO)	S(CCHH)(CCHS)(O)2	O(SCCO)	O(SCCO)	119.2485	0.882	2	119.2485	0.778	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCHH)(CFHH)(O)2	O(SCCO)	O(SCCO)	S(CCHH)(CFHH)(O)2	O(SCCO)	O(SCCO)	118.6030	0.000	1	118.6030	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCHH)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CCHH)(CH3)(O)2	O(SCCO)	O(SCCO)	117.8628	0.958	9	117.8628	0.917	9	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCHH)2(O)2	O(SCCO)	O(SCCO)	S(CCHH)2(O)2	O(SCCO)	O(SCCO)	117.6126	0.599	10	117.6126	0.359	10	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CCHS)(CF3)(O)2	O(SCCO)	O(SCCO)	S(CCHS)(CF3)(O)2	O(SCCO)	O(SCCO)	121.8779	0.497	12	121.8779	0.247	12	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[5]HH)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[5]HH)(CH3)(O)2	O(SCCO)	O(SCCO)	117.7000	0.143	2	117.7000	0.020	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[5a]HH)2(O)2	O(SCCO)	O(SCCO)	S(CC[5a]HH)2(O)2	O(SCCO)	O(SCCO)	117.5180	0.000	1	117.5180	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6,6]HH)(CCHH)(O)2	O(SCCO)	O(SCCO)	S(CC[6,6]HH)(CCHH)(O)2	O(SCCO)	O(SCCO)	116.2270	0.062	2	116.2270	0.004	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6]HS)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[6]HS)(CH3)(O)2	O(SCCO)	O(SCCO)	117.7700	1.007	2	117.7700	1.014	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]CF)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]CF)(CH3)(O)2	O(SCCO)	O(SCCO)	118.4230	0.000	1	118.4230	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)(CCCH)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]CH)(CCCH)(O)2	O(SCCO)	O(SCCO)	117.8990	0.000	1	117.8990	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]CH)(CH3)(O)2	O(SCCO)	O(SCCO)	117.6590	0.000	1	117.6590	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)(CHHS)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]CH)(CHHS)(O)2	O(SCCO)	O(SCCO)	118.1277	0.352	4	118.1277	0.124	4	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]CH)2(O)2	O(SCCO)	O(SCCO)	S(CC[6a]CH)2(O)2	O(SCCO)	O(SCCO)	117.6690	0.281	2	117.6690	0.079	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]C[6]H)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]C[6]H)(CH3)(O)2	O(SCCO)	O(SCCO)	116.8760	0.000	1	116.8760	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(CCHH)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]HH)(CCHH)(O)2	O(SCCO)	O(SCCO)	116.7550	0.209	2	116.7550	0.044	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)(CHHO)(O)2	O(SCCO)	O(SCCO)	S(CC[6a]HH)(CHHO)(O)2	O(SCCO)	O(SCCO)	117.1690	0.000	1	117.1690	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CC[6a]HH)2(O)2	O(SCCO)	O(SCCO)	S(CC[6a]HH)2(O)2	O(SCCO)	O(SCCO)	117.1461	0.673	7	117.1461	0.452	7	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CH3)2(O)2	O(SCCO)	O(SCCO)	S(CH3)2(O)2	O(SCCO)	O(SCCO)	115.9777	0.626	3	115.9777	0.392	3	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CHHO)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CHHO)(CH3)(O)2	O(SCCO)	O(SCCO)	119.0740	0.000	1	119.0740	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CHHP)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CHHP)(CH3)(O)2	O(SCCO)	O(SCCO)	117.7030	0.000	1	117.7030	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CHHP)(CHHS)(O)2	O(SCCO)	O(SCCO)	S(CHHP)(CHHS)(O)2	O(SCCO)	O(SCCO)	119.1920	0.038	2	119.1920	0.001	2	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CHHP)2(O)2	O(SCCO)	O(SCCO)	S(CHHP)2(O)2	O(SCCO)	O(SCCO)	118.3950	0.000	1	118.3950	0.000	1	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	S-4:	S-4:	S(CHHS)(CH3)(O)2	O(SCCO)	O(SCCO)	S(CHHS)(CH3)(O)2	O(SCCO)	O(SCCO)	118.2583	0.296	4	118.2583	0.088	4	118.3588	3.063	76	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[3]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]2H)(CH3)(O)2	O(SC[3]CO)	O(SC[3]CO)	S(C[3]C[3]2H)(CH3)(O)2	O(SC[3]CO)	O(SC[3]CO)	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:O-1:O-1:	S-4:	S-4:	S(C[3]C[3]O[3]C)2(O)2	O(SC[3]2O)	O(SC[3]2O)	S(C[3]C[3]O[3]C)2(O)2	O(SC[3]2O)	O(SC[3]2O)	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[4]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[4]C[4]N[4]S)(CH3)(O)2	O(SC[4]CO)	O(SC[4]CO)	S(C[4]C[4]N[4]S)(CH3)(O)2	O(SC[4]CO)	O(SC[4]CO)	118.4790	0.191	4	118.4790	0.037	4	119.0550	1.686	5	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[4]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[4]C[6a]C[4]2)(CF3)(O)2	O(SC[4]CO)	O(SC[4]CO)	S(C[4]C[6a]C[4]2)(CF3)(O)2	O(SC[4]CO)	O(SC[4]CO)	121.3590	0.000	1	121.3590	0.000	1	119.0550	1.686	5	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5,5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	O(SC[5,5]CO)	O(SC[5,5]CO)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	O(SC[5,5]CO)	O(SC[5,5]CO)	119.0360	0.000	1	119.0360	0.000	1	119.0360	0.000	1	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5,6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	118.0805	0.467	4	118.0805	0.218	4	118.1064	0.167	5	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5,6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	O(SC[5,6]CO)	O(SC[5,6]CO)	118.2100	0.000	1	118.2100	0.000	1	118.1064	0.167	5	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	117.0810	0.000	1	117.0810	0.000	1	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2Fe)(CF3)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5]2Fe)(CF3)(O)2	O(SC[5]CO)	O(SC[5]CO)	121.2490	0.000	1	121.2490	0.000	1	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]2H)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5]2H)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	117.5185	0.814	2	117.5185	0.662	2	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[5]O[5]H)(CCHH)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[5]O[5]H)(CCHH)(O)2	O(SC[5]CO)	O(SC[5]CO)	120.3090	0.337	4	120.3090	0.114	4	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[6a]C[5]2)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[6a]C[5]2)(CH3)(O)2	O(SC[5]CO)	O(SC[5]CO)	117.8970	0.000	1	117.8970	0.000	1	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[5]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	O(SC[5]CO)	O(SC[5]CO)	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	O(SC[5]CO)	O(SC[5]CO)	118.3880	0.000	1	118.3880	0.000	1	119.0888	2.500	10	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6,6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6,6]C[6,6]2H)(CH3)(O)2	O(SC[6,6]CO)	O(SC[6,6]CO)	S(C[6,6]C[6,6]2H)(CH3)(O)2	O(SC[6,6]CO)	O(SC[6,6]CO)	118.1000	0.000	1	118.1000	0.000	1	118.2850	0.068	2	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6,6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	O(SC[6,6]CO)	O(SC[6,6]CO)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	O(SC[6,6]CO)	O(SC[6,6]CO)	118.4700	0.000	1	118.4700	0.000	1	118.2850	0.068	2	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.6290	0.000	1	118.6290	0.000	1	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2C)(CC[6a]HH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.6770	0.000	1	118.6770	0.000	1	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2C)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2C)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.3560	0.000	1	118.3560	0.000	1	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.1423	0.357	9	118.1423	0.128	9	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(CC[6a]HH)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	O(SC[6]CO)	O(SC[6]CO)	118.6275	0.241	2	118.6275	0.058	2	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2H)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2H)(CH3)(O)2	O(SC[6]CO)	O(SC[6]CO)	116.5320	0.000	1	116.5320	0.000	1	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	C[6]-4:C-4:O-1:O-1:	S-4:	S-4:	S(C[6]C[6]2S)(CF3)(O)2	O(SC[6]CO)	O(SC[6]CO)	S(C[6]C[6]2S)(CF3)(O)2	O(SC[6]CO)	O(SC[6]CO)	121.3830	0.639	2	121.3830	0.409	2	118.5586	1.449	17	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	N-4:C-4:O-1:O-1:	S-4:	S-4:	S(NIr2H)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NIr2H)(CH3)(O)2	O(SCNO)	O(SCNO)	117.3187	0.382	3	117.3187	0.146	3	117.8615	1.276	4	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	863	0:SP3_SP2_SP2	S	O	O	4:4:1:1:	4:	4:	N-4:C-4:O-1:O-1:	S-4:	S-4:	S(NReCC)(CH3)(O)2	O(SCNO)	O(SCNO)	S(NReCC)(CH3)(O)2	O(SCNO)	O(SCNO)	119.4900	0.000	1	119.4900	0.000	1	117.8615	1.276	4	118.4801	2.496	122	115.4995	12.603	28475	115.4995	12.603	28475
952	863	892	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:N-4:O-1:O-1:	S-4:	C-4:S-4:H-1:H-1:	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)2	106.8870	3.401	2	106.8870	11.568	2	106.3360	3.684	6	106.3360	3.684	6	104.2076	5.989	13	104.2076	5.989	13
952	863	892	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:N-4:O-1:O-1:	S-4:	C-4:S-4:H-1:H-1:	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NCHH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)2	106.0605	1.408	4	106.0605	1.981	4	106.3360	3.684	6	106.3360	3.684	6	104.2076	5.989	13	104.2076	5.989	13
952	863	892	0:SP3_SP2_SP3	S	O	N	4:1:1:1:	4:	4:1:1:1:	N-4:O-1:O-1:O-1:	S-4:	S-4:H-1:H-1:H-1:	S(NH3)(O)3	O(SNOO)	N(SO3)(H)3	S(NH3)(O)3	O(SNOO)	N(SO3)(H)3	102.3257	0.993	3	102.3257	0.985	3	102.3257	0.985	3	102.3257	0.985	3	104.2076	5.989	13	104.2076	5.989	13
952	863	892	0:SP3_SP2_SP3	S	O	N	4:1:1:1:	4:	4:4:1:1:	N-4:O-1:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:H-1:	S(NC[6]HH)(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)(H)2	S(NC[6]HH)(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)(H)2	102.5207	0.661	3	102.5207	0.438	3	102.5207	0.438	3	102.5207	0.438	3	104.2076	5.989	13	104.2076	5.989	13
952	863	892	0:SP3_SP2_SP3	S	O	N	4:1:1:1:	4:	4:4:4:4:	N-4:O-1:O-1:O-1:	S-4:	C-4:C-4:C-4:S-4:	S(NC3)(O)3	O(SNOO)	N(CCHH)3(SO3)	S(NC3)(O)3	O(SNOO)	N(CCHH)3(SO3)	102.1440	0.000	1	102.1440	0.000	1	102.1440	0.000	1	102.1440	0.000	1	104.2076	5.989	13	104.2076	5.989	13
952	863	893	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	3:4:	O-2:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(F)(O)2	O(SFOO)	O(C[6a]C[6a]2)(SFOO)	S(OC[6a])(F)(O)2	O(SFOO)	O(C[6a]C[6a]2)(SFOO)	107.0532	2.154	4	107.0532	4.638	4	107.0532	4.638	4	104.3776	7.137	19	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[5,6a]C[6a])(SO3)	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[5,6a]C[6a])(SO3)	103.5446	3.739	3	103.5446	13.979	3	103.6641	5.592	15	104.3776	7.137	19	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[6,6a]C[6a])(SO3)	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[6,6a]C[6a])(SO3)	103.4328	2.141	6	103.4328	4.583	6	103.6641	5.592	15	104.3776	7.137	19	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[6a]2)(SO3)	S(OC[6a])(O)3	O(SO3)	O(C[6a]C[6a]2)(SO3)	103.9552	2.304	6	103.9552	5.308	6	103.6641	5.592	15	104.3776	7.137	19	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	3:4:	O-2:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(NC)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	S(OC[6a])(NC)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	107.2220	4.561	2	107.2220	20.801	2	106.7137	6.821	6	107.4551	7.308	26	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	3:4:	O-2:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(NH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	S(OC[6a])(NH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	106.4595	2.044	4	106.4595	4.177	4	106.7137	6.821	6	107.4551	7.308	26	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:2:1:1:	4:	3:4:	O-2:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(OC)(O)2	O(SO3)	O(C[6a]C[6a]2)(SO3)	S(OC[6a])(OC)(O)2	O(SO3)	O(C[6a]C[6a]2)(SO3)	107.6775	2.756	20	107.6775	7.595	20	107.6775	7.595	20	107.4551	7.308	26	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	3:4:	O-2:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(NCH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	S(OC[6a])(NCH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	107.1737	3.175	6	107.1737	10.084	6	106.7137	9.523	10	106.7137	9.523	10	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:3:1:1:	4:	3:4:	O-2:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(NHH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	S(OC[6a])(NHH)(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	106.0238	3.272	4	106.0238	10.706	4	106.7137	9.523	10	106.7137	9.523	10	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5])(SCOO)	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5])(SCOO)	108.8550	3.673	2	108.8550	13.489	2	107.7114	9.973	20	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5,6]C[5])(SCOO)	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5,6]C[5])(SCOO)	108.9110	4.588	2	108.9110	21.047	2	107.7114	9.973	20	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5]2)(SCOO)	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[5]2)(SCOO)	108.9149	2.766	8	108.9149	7.651	8	107.7114	9.973	20	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5])(SCOO)	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5])(SCOO)	105.9223	2.896	8	105.9223	8.388	8	107.7114	9.973	20	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(OC[5a])(CF3)(O)2	O(SCOO)	O(C[5a]C[5a]N[5a])(SCOO)	S(OC[5a])(CF3)(O)2	O(SCOO)	O(C[5a]C[5a]N[5a])(SCOO)	108.3630	3.022	2	108.3630	9.134	2	108.3630	9.134	2	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[5,6,6]C[6])(SCOO)	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[5,6,6]C[6])(SCOO)	111.6225	1.136	2	111.6225	1.291	2	108.9787	13.850	6	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[6]2)(SCOO)	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[6]2)(SCOO)	109.8950	1.397	2	109.8950	1.952	2	108.9787	13.850	6	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6]2)(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6]2)(SCOO)	105.4185	5.000	2	105.4185	25.000	2	108.9787	13.850	6	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CCFF)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CCFF)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	109.7770	2.684	2	109.7770	7.205	2	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CCHH)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CCHH)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	107.7275	1.238	4	107.7275	1.533	4	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]C[6a])(SCOO)	111.9700	1.061	2	111.9700	1.125	2	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6,6a]C[6a])(SCOO)	110.0898	1.731	10	110.0898	2.996	10	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a,6a]C[6a])(SCOO)	109.1978	2.102	41	109.1978	4.417	41	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a,6a]N[6a])(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a,6a]N[6a])(SCOO)	111.4443	0.379	4	111.4443	0.144	4	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	109.4650	2.500	79	109.4650	6.249	79	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a]N[6a])(SCOO)	S(OC[6a])(CF3)(O)2	O(SCOO)	O(C[6a]C[6a]N[6a])(SCOO)	109.6530	1.891	4	109.6530	3.577	4	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]C[6a])(SCOO)	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]C[6a])(SCOO)	109.4910	1.041	2	109.4910	1.083	2	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]N[6a])(SCOO)	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[5a,6a]N[6a])(SCOO)	105.5775	4.441	2	105.5775	19.725	2	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CH3)(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	106.4733	3.134	36	106.4733	9.820	36	108.8587	7.628	186	108.7502	7.997	214	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	2:4:2:1:	4:	3:4:	O-2:C-4:N-2:O-1:	S-4:	C[6a]-3:S-4:	S(OC[6a])(CF3)(NS)(O)	O(SCNO)	O(C[6a]C[6a]2)(SCNO)	S(OC[6a])(CF3)(NS)(O)	O(SCNO)	O(C[6a]C[6a]2)(SCNO)	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C-3:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CFF)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	S(CFF)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	111.1310	3.244	2	111.1310	10.525	2	111.1310	10.525	2	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5]2)(SC[6a]OO)	105.8173	2.307	4	105.8173	5.324	4	105.8173	5.324	4	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(OC[5a])(O)2	O(SC[6a]OO)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5a])(O)2	O(SC[6a]OO)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	106.1528	2.600	6	106.1528	6.758	6	106.1528	6.758	6	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	106.5055	4.098	2	106.5055	16.791	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	106.5790	3.111	2	106.5790	9.680	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	105.8008	2.739	34	105.8008	7.503	34	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	106.9990	4.707	2	106.9990	22.151	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	107.0795	1.488	2	107.0795	2.216	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	105.8240	3.588	2	105.8240	12.873	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	105.4548	3.772	6	105.4548	14.231	6	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	105.0175	3.595	4	105.0175	12.920	4	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	105.8073	3.183	12	105.8073	10.130	12	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	106.4242	2.829	20	106.4242	8.005	20	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	106.6444	2.789	34	106.6444	7.776	34	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	104.5400	4.649	2	104.5400	21.609	2	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	106.1742	2.878	321	106.1742	8.284	321	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	O(SC[6a]OO)	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	106.6619	2.952	10	106.6619	8.715	10	106.1759	8.246	453	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	3:4:	N-3:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	O(C[6a]C[6a]2)(SNOO)	106.0050	3.421	2	106.0050	11.703	2	106.0050	11.703	2	106.1930	8.259	467	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:2:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NC[5,6])	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NC[5,6])	104.9415	5.351	2	104.9415	28.630	2	105.4232	58.386	8	105.4232	58.386	8	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:2:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NC[6])	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NC[6])	105.5838	8.712	6	105.5838	75.891	6	105.4232	58.386	8	105.4232	58.386	8	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:3:	C[6]-3:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)(CCN)	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)(CCN)	108.9460	6.275	4	108.9460	39.371	4	108.9460	39.371	4	106.4168	9.458	77	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCC)	105.8347	3.398	12	105.8347	11.547	12	106.2782	7.968	73	106.4168	9.458	77	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCH)	105.1145	3.764	2	105.1145	14.167	2	106.2782	7.968	73	106.4168	9.458	77	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[5]H)	104.9485	4.102	2	104.9485	16.826	2	106.2782	7.968	73	106.4168	9.458	77	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6a]C)	106.4591	2.690	57	106.4591	7.237	57	106.2782	7.968	73	106.4168	9.458	77	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	3:2:2:1:	4:	3:4:	C[6a]-3:O-2:O-2:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	O(SC[6a]OO)	O(C[6a]C[6a]2)(SC[6a]OO)	111.3980	0.000	1	111.3980	0.000	1	111.3980	0.000	1	111.3980	0.000	1	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5]C)(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5]C)(SCOO)	108.9130	3.073	2	108.9130	9.444	2	109.0262	5.860	16	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6]H)(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6]H)(SCOO)	109.1630	2.847	2	109.1630	8.104	2	109.0262	5.860	16	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	109.6221	2.124	8	109.6221	4.513	8	109.0262	5.860	16	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6a]C[5])(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[6a]C[5])(SCOO)	109.0870	2.830	2	109.0870	8.008	2	109.0262	5.860	16	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6a]C)(SCOO)	106.5580	3.957	2	106.5580	15.658	2	109.0262	5.860	16	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a,6a]C[6a])(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a,6a]C[6a])(SCOO)	108.3810	1.731	8	108.3810	2.997	8	107.9404	3.062	40	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	107.9715	1.611	26	107.9715	2.594	26	107.9404	3.062	40	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	3:4:	C-4:O-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(CC[6a]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	S(CC[6a]HH)(OC[6a])(O)2	O(SCOO)	O(C[6a]C[6a]2)(SCOO)	107.2183	2.404	6	107.2183	5.777	6	107.9404	3.062	40	108.2506	4.015	56	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:2:	C-4:O-2:O-1:O-1:	S-4:	S-4:N-2:	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)(NC)	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)(NC)	105.9245	5.778	2	105.9245	33.383	2	105.9245	33.383	2	105.9245	33.383	2	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:3:	C-4:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CCC)	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CCC)	109.1528	2.693	10	109.1528	7.253	10	109.1511	6.361	18	109.1511	6.361	18	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:3:	C-4:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CCH)	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CCH)	109.0800	3.172	2	109.0800	10.062	2	109.1511	6.361	18	109.1511	6.361	18	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:3:	C-4:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CClO)	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CClO)	108.9303	3.265	4	108.9303	10.661	4	109.1511	6.361	18	109.1511	6.361	18	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP2	S	O	O	4:2:1:1:	4:	4:3:	C-4:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CFO)	S(CF3)(OC)(O)2	O(SCOO)	O(SCOO)(CFO)	109.6550	0.318	2	109.6550	0.101	2	109.1511	6.361	18	109.1511	6.361	18	107.0166	9.794	899	107.0166	9.794	899
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	I-3:S-4:	S(OI)(O)3	O(SO3)	O(IC[6a]O)(SO3)	S(OI)(O)3	O(SO3)	O(IC[6a]O)(SO3)	107.6657	2.777	3	107.6657	7.712	3	107.6657	7.712	3	104.6968	13.159	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	N-3:S-4:	S(ON)(O)3	O(SO3)	O(NC[5]H)(SO3)	S(ON)(O)3	O(SO3)	O(NC[5]H)(SO3)	103.4359	3.612	6	103.4359	13.045	6	103.4359	13.045	6	104.6968	13.159	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	3:4:	O-2:O-1:O-1:O-1:	S-4:	N[6]-3:S-4:	S(ON[6])(O)3	O(SO3)	O(N[6]C[6]2)(SO3)	S(ON[6])(O)3	O(SO3)	O(N[6]C[6]2)(SO3)	104.2500	3.709	3	104.2500	13.757	3	104.2500	13.757	3	104.6968	13.159	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:1:	O-2:O-1:O-1:O-1:	S-4:	S-4:H-1:	S(OH)(O)3	O(SO3)	O(SO3)(H)	S(OH)(O)3	O(SO3)	O(SO3)(H)	106.2281	2.225	497	106.2281	4.951	497	106.2281	4.951	497	106.2281	4.951	497	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:2:	O-2:O-1:O-1:O-1:	S-4:	S-4:O-2:	S(OO)(O)3	O(SO3)	O(SO3)(OS)	S(OO)(O)3	O(SO3)	O(SO3)(OS)	103.2246	3.960	12	103.2246	15.681	12	103.2246	15.681	12	103.2246	15.681	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:Cl-1:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(Cl)(O)2	O(SClOO)	O(C[6]C[6]2H)(SClOO)	S(OC[6])(Cl)(O)2	O(SClOO)	O(C[6]C[6]2H)(SClOO)	109.4890	4.135	2	109.4890	17.100	2	109.4890	17.100	2	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:O-1:O-1:O-1:	S-4:	C-4:S-4:	S(OC)(O)3	O(SO3)	O(CCHH)(SO3)	S(OC)(O)3	O(SO3)	O(CCHH)(SO3)	105.0812	2.820	27	105.0812	7.952	27	104.9148	7.708	74	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:O-1:O-1:O-1:	S-4:	C-4:S-4:	S(OC)(O)3	O(SO3)	O(CC[6a]HH)(SO3)	S(OC)(O)3	O(SO3)	O(CC[6a]HH)(SO3)	104.3647	2.583	6	104.3647	6.672	6	104.9148	7.708	74	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:O-1:O-1:O-1:	S-4:	C-4:S-4:	S(OC)(O)3	O(SO3)	O(CH3)(SO3)	S(OC)(O)3	O(SO3)	O(CH3)(SO3)	104.8858	2.828	41	104.8858	7.999	41	104.9148	7.708	74	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:O-1:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(O)3	O(SO3)	O(C[5]C[5]2H)(SO3)	S(OC[5])(O)3	O(SO3)	O(C[5]C[5]2H)(SO3)	105.1377	1.934	3	105.1377	3.740	3	105.1377	3.740	3	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:1:1:1:	4:	4:4:	O-2:O-1:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(O)3	O(SO3)	O(C[6]C[6]2H)(SO3)	S(OC[6])(O)3	O(SO3)	O(C[6]C[6]2H)(SO3)	105.4400	4.189	3	105.4400	17.550	3	105.4400	17.550	3	105.0538	8.193	82	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:1:	O-2:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(OCu)(OH)(O)2	O(SO3)	O(SO3)(H)	S(OCu)(OH)(O)2	O(SO3)	O(SO3)(H)	107.4630	0.651	2	107.4630	0.423	2	107.9302	2.773	6	107.9302	2.773	6	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:1:	O-2:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(OH)2(O)2	O(SO3)	O(SO3)(H)	S(OH)2(O)2	O(SO3)	O(SO3)(H)	108.1637	2.065	4	108.1637	4.263	4	107.9302	2.773	6	107.9302	2.773	6	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	106.2085	4.172	4	106.2085	17.406	4	106.2347	9.319	18	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC)(OC)(O)2	O(SNOO)	O(CC[4]HH)(SNOO)	S(NC)(OC)(O)2	O(SNOO)	O(CC[4]HH)(SNOO)	106.2330	3.254	8	106.2330	10.585	8	106.2347	9.319	18	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[5])(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC[5])(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	105.7480	4.005	2	105.7480	16.040	2	106.2347	9.319	18	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[6])(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC[6])(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	106.5075	2.258	4	106.5075	5.100	4	106.2347	9.319	18	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	O-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(OC)2(O)2	O(SO3)	O(CCCH)(SO3)	S(OC)2(O)2	O(SO3)	O(CCCH)(SO3)	108.2030	3.789	4	108.2030	14.353	4	107.6707	8.163	42	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	O-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(OC)2(O)2	O(SO3)	O(CCHH)(SO3)	S(OC)2(O)2	O(SO3)	O(CCHH)(SO3)	108.2008	3.442	12	108.2008	11.847	12	107.6707	8.163	42	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	O-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(OC)2(O)2	O(SO3)	O(CH3)(SO3)	S(OC)2(O)2	O(SO3)	O(CH3)(SO3)	107.7440	2.773	4	107.7440	7.688	4	107.6707	8.163	42	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	O-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(OC[6a])(OC)(O)2	O(SO3)	O(CCHH)(SO3)	S(OC[6a])(OC)(O)2	O(SO3)	O(CCHH)(SO3)	107.5046	2.363	20	107.5046	5.582	20	107.6707	8.163	42	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	O-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(ORh)(OC)(O)2	O(SO3)	O(CH3)(SO3)	S(ORh)(OC)(O)2	O(SO3)	O(CH3)(SO3)	104.9410	3.492	2	104.9410	12.192	2	107.6707	8.163	42	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	4:4:	S-2:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(SMo)(OC)(O)2	O(SOOS)	O(SOOS)(CH3)	S(SMo)(OC)(O)2	O(SOOS)	O(SOOS)(CH3)	106.1280	4.469	4	106.1280	19.969	4	106.1280	19.969	4	107.1704	9.264	64	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:2:1:1:	4:	6:4:	O-2:O-2:O-1:O-1:	S-4:	In[5]-6:S-4:	S(OIn[5])2(O)2	O(SO3)	O(In[5]N[5,6]2O3)(SO3)	S(OIn[5])2(O)2	O(SO3)	O(In[5]N[5,6]2O3)(SO3)	109.1997	2.704	12	109.1997	7.310	12	109.1997	7.310	12	109.1997	7.310	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:3:1:1:	4:	4:4:	O-2:C-3:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(CHH)(O)2	O(SCOO)	O(C[5]C[5]2H)(SCOO)	S(OC[5])(CHH)(O)2	O(SCOO)	O(C[5]C[5]2H)(SCOO)	106.9785	2.836	4	106.9785	8.045	4	106.9785	8.045	4	107.4237	6.163	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:3:1:1:	4:	4:4:	O-2:C-3:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CHH)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CHH)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	107.7980	2.462	2	107.7980	6.062	2	107.7980	6.062	2	107.4237	6.163	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:3:1:1:	4:	4:4:	O-2:C[6a]-3:O-1:O-1:	S-4:	C[4,5,5,6,6]-4:S-4:	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]OO)	O(C[4,5,5,6,6]C[4,4,5,3x6]2C[5,5])(SC[6a]OO)	S(OC[4,5,5,6,6])(C[6a]C[6a]2)(O)2	O(SC[6a]OO)	O(C[4,5,5,6,6]C[4,4,5,3x6]2C[5,5])(SC[6a]OO)	107.2220	4.716	2	107.2220	22.244	2	107.2220	22.244	2	107.4237	6.163	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:3:1:1:	4:	4:4:	O-2:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(NHH)(O)2	O(SNOO)	O(C[6]C[5,6]2H)(SNOO)	S(OC[6])(NHH)(O)2	O(SNOO)	O(C[6]C[5,6]2H)(SNOO)	108.1415	0.914	2	108.1415	0.836	2	108.1415	0.836	2	107.4237	6.163	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	2:4:	O-2:C-4:O-1:O-1:	S-4:	Nb[10x3]-2:S-4:	S(ONb[10x3])(CF3)(O)2	O(SCOO)	O(Nb[10x3]C[3,3,5]10N)(SCOO)	S(ONb[10x3])(CF3)(O)2	O(SCOO)	O(Nb[10x3]C[3,3,5]10N)(SCOO)	113.7285	0.569	2	113.7285	0.324	2	113.7285	0.324	2	113.7285	0.324	2	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	As[4]-3:S-4:	S(OAs[4])(CF3)(O)2	O(SCOO)	O(As[4]N[4]2)(SCOO)	S(OAs[4])(CF3)(O)2	O(SCOO)	O(As[4]N[4]2)(SCOO)	110.9930	0.374	4	110.9930	0.140	4	110.9930	0.140	4	109.3111	10.509	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	N[5]-3:S-4:	S(ON[5])(CH3)(O)2	O(SCOO)	O(N[5]C[5]2)(SCOO)	S(ON[5])(CH3)(O)2	O(SCOO)	O(N[5]C[5]2)(SCOO)	104.6580	5.788	2	104.6580	33.505	2	104.6580	33.505	2	109.3111	10.509	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	3:4:	O-2:C-4:O-1:O-1:	S-4:	P[4]-3:S-4:	S(OP[4])(CF3)(O)2	O(SCOO)	O(P[4]N[4]2)(SCOO)	S(OP[4])(CF3)(O)2	O(SCOO)	O(P[4]N[4]2)(SCOO)	109.9557	1.207	4	109.9557	1.458	4	109.9557	1.458	4	109.3111	10.509	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[3x6]-4:S-4:	S(OB[3x6])(CH3)(O)2	O(SCOO)	O(B[3x6]N[5a,6,6]3)(SCOO)	S(OB[3x6])(CH3)(O)2	O(SCOO)	O(B[3x6]N[5a,6,6]3)(SCOO)	108.6590	0.887	8	108.6590	0.787	8	108.6590	0.787	8	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[4]-4:S-4:	S(OB[4])(CF3)(O)2	O(SCOO)	O(B[4]P[4]2C)(SCOO)	S(OB[4])(CF3)(O)2	O(SCOO)	O(B[4]P[4]2C)(SCOO)	113.2985	1.414	2	113.2985	1.998	2	113.2985	1.998	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[5,5]-4:S-4:	S(OB[5,5])(CF3)(O)2	O(SCOO)	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	S(OB[5,5])(CF3)(O)2	O(SCOO)	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	112.4870	1.510	4	112.4870	2.280	4	112.4870	2.280	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[5]-4:S-4:	S(OB[5])(CF3)(O)2	O(SCOO)	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	S(OB[5])(CF3)(O)2	O(SCOO)	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	113.0055	0.680	2	113.0055	0.462	2	113.0055	0.462	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[6,6]-4:S-4:	S(OB[6,6])(CF3)(O)2	O(SCOO)	O(B[6,6]O[5,6,6]N[6,6]2)(SCOO)	S(OB[6,6])(CF3)(O)2	O(SCOO)	O(B[6,6]O[5,6,6]N[6,6]2)(SCOO)	112.2675	0.672	2	112.2675	0.452	2	112.2675	0.452	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	B[6]-4:S-4:	S(OB[6])(CF3)(O)2	O(SCOO)	O(B[6]N[5a,6]2F)(SCOO)	S(OB[6])(CF3)(O)2	O(SCOO)	O(B[6]N[5a,6]2F)(SCOO)	112.0765	1.107	2	112.0765	1.225	2	112.0765	1.225	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[4,6]-4:S-4:	S(OC[4,6])(CH3)(O)2	O(SCOO)	O(C[4,6]C[4,5]C[4,6]C[6])(SCOO)	S(OC[4,6])(CH3)(O)2	O(SCOO)	O(C[4,6]C[4,5]C[4,6]C[6])(SCOO)	109.3815	5.728	2	109.3815	32.813	2	109.3815	32.813	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5,5,6]-4:S-4:	S(OC[5,5,6])(CH3)(O)2	O(SCOO)	O(C[5,5,6]C[5,5,6]C[5,6]2)(SCOO)	S(OC[5,5,6])(CH3)(O)2	O(SCOO)	O(C[5,5,6]C[5,5,6]C[5,6]2)(SCOO)	108.2788	3.067	4	108.2788	9.406	4	108.2788	9.406	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5,6]-4:S-4:	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(C[5,6]C[5,5,6]2H)(SCOO)	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(C[5,6]C[5,5,6]2H)(SCOO)	106.7230	3.782	2	106.7230	14.301	2	106.8550	7.950	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5,6]-4:S-4:	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(C[5,6]C[5,6,6]C[5,6]H)(SCOO)	S(OC[5,6])(CH3)(O)2	O(SCOO)	O(C[5,6]C[5,6,6]C[5,6]H)(SCOO)	106.9870	3.079	2	106.9870	9.479	2	106.8550	7.950	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[3x5]C[5]H)(SCOO)	S(OC[5])(CF3)(O)2	O(SCOO)	O(C[5]C[3x5]C[5]H)(SCOO)	109.7925	3.051	2	109.7925	9.310	2	107.5204	6.370	26	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[3,5]C[5]H)(SCOO)	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[3,5]C[5]H)(SCOO)	106.9340	4.503	2	106.9340	20.276	2	107.5204	6.370	26	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5]H)(SCOO)	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5,5]C[5]H)(SCOO)	106.5183	2.949	6	106.5183	8.698	6	107.5204	6.370	26	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5]2H)(SCOO)	S(OC[5])(CH3)(O)2	O(SCOO)	O(C[5]C[5]2H)(SCOO)	107.6854	2.140	16	107.6854	4.581	16	107.5204	6.370	26	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6,6]-4:S-4:	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(C[6,6]C[3x6]2H)(SCOO)	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(C[6,6]C[3x6]2H)(SCOO)	106.9440	2.985	4	106.9440	8.908	4	106.9958	8.872	6	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6,6]-4:S-4:	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(C[6,6]C[4x6]C[6,6]H)(SCOO)	S(OC[6,6])(CH3)(O)2	O(SCOO)	O(C[6,6]C[4x6]C[6,6]H)(SCOO)	107.0995	4.195	2	107.0995	17.600	2	106.9958	8.872	6	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CC3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CC3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	107.0260	3.272	2	107.0260	10.709	2	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CF3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	109.9456	2.156	8	109.9456	4.650	8	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[4,6]C[6]H)(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[4,6]C[6]H)(SCOO)	108.5885	0.428	2	108.5885	0.183	2	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6,6]2H)(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6,6]2H)(SCOO)	107.1910	2.800	2	107.1910	7.841	2	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6,6]C[6]H)(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6,6]C[6]H)(SCOO)	107.3373	2.397	16	107.3373	5.748	16	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CH3)(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	107.6277	2.497	36	107.6277	6.235	36	107.8359	6.156	66	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	Ga[6]-4:S-4:	S(OGa[6])(CF3)(O)2	O(SCOO)	O(Ga[6]N[6]2Rh)(SCOO)	S(OGa[6])(CF3)(O)2	O(SCOO)	O(Ga[6]N[6]2Rh)(SCOO)	114.2945	0.425	2	114.2945	0.181	2	114.1340	0.107	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	Ga[6]-4:S-4:	S(OGa[6])(CF3)(O)2	O(SCOO)	O(Ga[6]P[5,5]N[6]2)(SCOO)	S(OGa[6])(CF3)(O)2	O(SCOO)	O(Ga[6]P[5,5]N[6]2)(SCOO)	113.9735	0.192	2	113.9735	0.037	2	114.1340	0.107	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	Si[5]-4:S-4:	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]C[5,6a]2Ru)(SCOO)	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]C[5,6a]2Ru)(SCOO)	112.3655	0.064	2	112.3655	0.004	2	112.3655	0.004	2	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	Si[6]-4:S-4:	S(OSi[6])(CF3)(O)2	O(SCOO)	O(Si[6]N[6]2Ni)(SCOO)	S(OSi[6])(CF3)(O)2	O(SCOO)	O(Si[6]N[6]2Ni)(SCOO)	112.9605	0.196	2	112.9605	0.038	2	112.5310	0.347	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	4:4:	O-2:C-4:O-1:O-1:	S-4:	Si[6]-4:S-4:	S(OSi[6])(CF3)(O)2	O(SCOO)	O(Si[6]N[6]2Si)(SCOO)	S(OSi[6])(CF3)(O)2	O(SCOO)	O(Si[6]N[6]2Si)(SCOO)	112.1015	0.514	2	112.1015	0.264	2	112.5310	0.347	4	108.5933	8.845	138	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	5:4:	O-2:C-4:O-1:O-1:	S-4:	Si[5]-5:S-4:	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]C[5]O[5]CC)(SCOO)	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]C[5]O[5]CC)(SCOO)	113.2037	0.859	4	113.2037	0.737	4	112.8585	0.811	6	112.8585	0.811	6	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	5:4:	O-2:C-4:O-1:O-1:	S-4:	Si[5]-5:S-4:	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]N[5,6]2CC)(SCOO)	S(OSi[5])(CF3)(O)2	O(SCOO)	O(Si[5]N[5,6]2CC)(SCOO)	112.1680	0.643	2	112.1680	0.414	2	112.8585	0.811	6	112.8585	0.811	6	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	6:4:	O-2:C-4:O-1:O-1:	S-4:	B[4x3,5,5,7x6]-6:S-4:	S(OB[4x3,5,5,7x6])(CF3)(O)2	O(SCOO)	O(B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3,3,5,4x6]H[3])(SCOO)	S(OB[4x3,5,5,7x6])(CF3)(O)2	O(SCOO)	O(B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3,3,5,4x6]H[3])(SCOO)	111.3165	1.954	2	111.3165	3.817	2	111.3165	3.817	2	111.8042	3.380	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	6:4:	O-2:C-4:O-1:O-1:	S-4:	B[5x3,4,9x5,6,6]-6:S-4:	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	O(SCOO)	O(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(SCOO)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	O(SCOO)	O(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(SCOO)	111.7325	0.158	4	111.7325	0.025	4	111.7325	0.025	4	111.8042	3.380	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	6:4:	O-2:C-4:O-1:O-1:	S-4:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SCOO)	110.7535	2.579	2	110.7535	6.650	2	110.8912	5.696	4	111.8042	3.380	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	6:4:	O-2:C-4:O-1:O-1:	S-4:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	111.0290	3.219	2	111.0290	10.360	2	110.8912	5.696	4	111.8042	3.380	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:1:1:	4:	6:4:	O-2:C-4:O-1:O-1:	S-4:	Nb[5,5]-6:S-4:	S(ONb[5,5])(CF3)(O)2	O(SCOO)	O(Nb[5,5]N[5,5]P[5]2CO)(SCOO)	S(ONb[5,5])(CF3)(O)2	O(SCOO)	O(Nb[5,5]N[5,5]P[5]2CO)(SCOO)	114.2610	0.543	2	114.2610	0.295	2	114.2610	0.295	2	111.8042	3.380	12	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	2:4:2:1:	4:	6:4:	O-2:C-4:O-2:O-1:	S-4:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	O(SCOO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	114.4710	0.000	1	114.4710	0.000	1	114.4710	0.000	1	114.4710	0.000	1	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	3:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(ON[5])(O)2	O(SC[6a]OO)	O(N[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(ON[5])(O)2	O(SC[6a]OO)	O(N[5]C[5]2)(SC[6a]OO)	104.2875	4.044	10	104.2875	16.350	10	104.2875	16.350	10	104.2875	16.350	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:1:	C[5a]-3:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(C[5a]C[5a]S[5a])(OH)(O)2	O(SC[5a]OO)	O(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(OH)(O)2	O(SC[5a]OO)	O(SC[5a]OO)(H)	106.5840	0.007	2	106.5840	0.000	2	106.5840	0.000	2	109.6480	7.849	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:1:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(C[6a]C[6a]2)(OH)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(H)	S(C[6a]C[6a]2)(OH)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(H)	110.4140	2.596	8	110.4140	6.739	8	110.4140	6.739	8	109.6480	7.849	10	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:2:	C[6]-3:O-2:O-1:O-1:	S-4:	S-4:C-2:	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)(CC[5])	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)	O(SC[6]OO)(CC[5])	105.2533	3.215	4	105.2533	10.336	4	105.2533	10.336	4	105.2533	10.336	4	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:N-3:	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NCH)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NCH)	108.0960	0.161	2	108.0960	0.026	2	107.2185	2.136	4	107.2185	2.136	4	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:3:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:N-3:	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(NSS)	106.3410	1.817	2	106.3410	3.302	2	107.2185	2.136	4	107.2185	2.136	4	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	B[3x6]-4:S-4:	S(C[6a]C[6a]2)(OB[3x6])(O)2	O(SC[6a]OO)	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(OB[3x6])(O)2	O(SC[6a]OO)	O(B[3x6]N[5a,6,6]3)(SC[6a]OO)	108.2926	1.130	8	108.2926	1.276	8	108.2926	1.276	8	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[3,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[3,6]HH)(SC[6a]OO)	106.7515	4.915	2	106.7515	24.158	2	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[3x6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[3x6]HH)(SC[6a]OO)	106.4045	3.282	2	106.4045	10.769	2	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[5,5]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[5,5]CH)(SC[6a]OO)	105.6210	4.038	2	105.6210	16.302	2	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[5,6]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[5,6]HH)(SC[6a]OO)	106.9894	2.649	10	106.9894	7.019	10	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6,6]C[6a]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6,6]C[6a]H)(SC[6a]OO)	106.7540	2.568	4	106.7540	6.594	4	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6a]CH)(SC[6a]OO)	106.3018	3.392	6	106.3018	11.509	6	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(CC[6a]HH)(SC[6a]OO)	106.4475	3.946	2	106.4475	15.574	2	106.6132	7.834	28	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[5,5,6]-4:S-4:	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	O(SC[6a]OO)	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5,5,6])(O)2	O(SC[6a]OO)	O(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(SC[6a]OO)	106.9565	6.851	2	106.9565	46.938	2	106.9565	46.938	2	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5,5]C[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5,5]C[5]H)(SC[6a]OO)	106.5106	2.294	8	106.5106	5.264	8	106.3732	7.333	20	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[5])(O)2	O(SC[6a]OO)	O(C[5]C[5]2H)(SC[6a]OO)	106.2816	3.048	12	106.2816	9.293	12	106.3732	7.333	20	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6,6]-4:S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(C[6,6]C[3x6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(C[6,6]C[3x6]2H)(SC[6a]OO)	106.6833	2.825	14	106.6833	7.980	14	106.6940	7.678	16	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6,6]-4:S-4:	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(C[6,6]C[5,3x6]C[6,6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6,6])(O)2	O(SC[6a]OO)	O(C[6,6]C[5,3x6]C[6,6]H)(SC[6a]OO)	106.7690	3.379	2	106.7690	11.415	2	106.6940	7.678	16	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	107.7030	2.986	4	107.7030	8.919	4	107.1737	8.349	84	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[5,6]C[6]H)(SC[6a]OO)	106.7200	3.098	4	106.7200	9.596	4	107.1737	8.349	84	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6,6]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6,6]C[6]H)(SC[6a]OO)	107.9910	2.287	10	107.9910	5.230	10	107.1737	8.349	84	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6]2H)(SC[6a]OO)	106.9892	3.010	64	106.9892	9.061	64	107.1737	8.349	84	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6]2Mo)(SC[6a]OO)	S(C[6a]C[6a]2)(OC[6])(O)2	O(SC[6a]OO)	O(C[6]C[6]2Mo)(SC[6a]OO)	108.8390	1.780	2	108.8390	3.170	2	107.1737	8.349	84	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	Ga[6]-4:S-4:	S(C[6a]C[6a]2)(OGa[6])(O)2	O(SC[6a]OO)	O(Ga[6]N[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(OGa[6])(O)2	O(SC[6a]OO)	O(Ga[6]N[6]2H)(SC[6a]OO)	110.0920	1.721	2	110.0920	2.962	2	110.0920	2.962	2	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCCH)	106.7900	2.887	25	106.7900	8.335	25	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CCHH)	106.6015	2.715	136	106.6015	7.372	136	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[3]CH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[3]CH)	107.7507	2.980	3	107.7507	8.879	3	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[5]HH)	106.6744	3.011	48	106.6744	9.065	48	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6]CH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6]CH)	106.3877	3.690	4	106.3877	13.615	4	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CC[6]HH)	106.9666	2.611	32	106.9666	6.819	32	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)	O(SC[6a]OO)(CH3)	106.7215	2.849	4	106.7215	8.118	4	106.6926	7.662	252	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	Si-4:S-4:	S(C[6a]C[6a]2)(OSi)(O)2	O(SC[6a]OO)	O(SiC[6a]2Si)(SC[6a]OO)	S(C[6a]C[6a]2)(OSi)(O)2	O(SC[6a]OO)	O(SiC[6a]2Si)(SC[6a]OO)	108.9035	0.134	2	108.9035	0.018	2	108.9035	0.018	2	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:P-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)(P)	O(SC[6a]OP)	O(SC[6a]OP)(CCHH)	S(C[6a]C[6a]2)(OC)(O)(P)	O(SC[6a]OP)	O(SC[6a]OP)(CCHH)	103.3060	0.000	1	103.3060	0.000	1	103.3060	0.000	1	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NCH)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NCH)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	105.9740	3.581	24	105.9740	12.822	24	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NCH)(OC)(O)2	O(SNOO)	O(CC[5,6]HH)(SNOO)	S(NCH)(OC)(O)2	O(SNOO)	O(CC[5,6]HH)(SNOO)	105.3225	3.806	2	105.3225	14.488	2	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NCS)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NCS)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	107.9600	3.783	2	107.9600	14.311	2	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[3]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC[3]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	105.7908	2.703	4	105.7908	7.307	4	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[5]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC[5]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	106.1038	3.128	10	106.1038	9.787	10	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[5]H)(OC)(O)2	O(SNOO)	O(CC[5]HH)(SNOO)	S(NC[5]H)(OC)(O)2	O(SNOO)	O(CC[5]HH)(SNOO)	105.3423	2.086	4	105.3423	4.350	4	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[6]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	S(NC[6]H)(OC)(O)2	O(SNOO)	O(CCHH)(SNOO)	106.2662	4.261	6	106.2662	18.155	6	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC[6]H)(OC)(O)2	O(SNOO)	O(CC[6]HH)(SNOO)	S(NC[6]H)(OC)(O)2	O(SNOO)	O(CC[6]HH)(SNOO)	107.1208	3.732	4	107.1208	13.928	4	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NHH)(OC)(O)2	O(SNOO)	O(CC[6]HH)(SNOO)	S(NHH)(OC)(O)2	O(SNOO)	O(CC[6]HH)(SNOO)	105.7022	3.523	6	105.7022	12.410	6	106.0614	10.783	62	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[3]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[3]C[3]2)(OC)(O)2	O(SN[3]OO)	O(SN[3]OO)(CCHH)	S(N[3]C[3]2)(OC)(O)2	O(SN[3]OO)	O(SN[3]OO)(CCHH)	107.8386	2.380	14	107.8386	5.662	14	107.8386	5.662	14	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[5]C[4,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	S(N[5]C[4,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	107.0515	0.765	4	107.0515	0.585	4	107.1322	7.802	8	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[5]C[5,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	S(N[5]C[5,5]C[5])(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	105.7030	5.527	2	105.7030	30.545	2	107.1322	7.802	8	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[5]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[5]C[5]2)(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	S(N[5]C[5]2)(OC)(O)2	O(SN[5]OO)	O(SN[5]OO)(CCHH)	108.7230	3.625	2	108.7230	13.138	2	107.1322	7.802	8	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[6]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[6]C[5,6]C[6])(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)(CCHH)	S(N[6]C[5,6]C[6])(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)(CCHH)	105.0435	3.382	2	105.0435	11.439	2	106.3498	18.771	6	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	4:4:	N[6]-3:O-2:O-1:O-1:	S-4:	S-4:C-4:	S(N[6]C[6]2)(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)(CCHH)	S(N[6]C[6]2)(OC)(O)2	O(SN[6]OO)	O(SN[6]OO)(CCHH)	107.0030	5.076	4	107.0030	25.766	4	106.3498	18.771	6	106.7547	8.236	505	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:1:1:	4:	5:4:	C[6a]-3:O-2:O-1:O-1:	S-4:	I[5]-5:S-4:	S(C[6a]C[6a]2)(OI[5])(O)2	O(SC[6a]OO)	O(I[5]C[5,6a]O[5]OO)(SC[6a]OO)	S(C[6a]C[6a]2)(OI[5])(O)2	O(SC[6a]OO)	O(I[5]C[5,6a]O[5]OO)(SC[6a]OO)	108.5905	0.845	2	108.5905	0.714	2	108.5905	0.714	2	108.5905	0.714	2	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:2:2:1:	4:	4:4:	C[6a]-3:O-2:O-2:O-1:	S-4:	S-4:B-4:	S(C[6a]C[6a]2)(OPd)(OB)(O)	O(SC[6a]OO)	O(SC[6a]OO)(BC[6a]3)	S(C[6a]C[6a]2)(OPd)(OB)(O)	O(SC[6a]OO)	O(SC[6a]OO)(BC[6a]3)	112.4760	0.578	2	112.4760	0.335	2	112.4760	0.335	2	112.4760	0.335	2	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	3:3:2:1:	4:	4:1:	C[6a]-3:N[3]-3:O-2:O-1:	S-4:	S-4:H-1:	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	O(SC[6a]N[3]O)	O(SC[6a]N[3]O)(H)	117.5150	0.000	1	117.5150	0.000	1	117.5150	0.000	1	117.5150	0.000	1	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:1:	C-4:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(CCHH)(OH)(O)2	O(SCOO)	O(SCOO)(H)	S(CCHH)(OH)(O)2	O(SCOO)	O(SCOO)(H)	109.7920	3.300	4	109.7920	10.889	4	110.3293	56.840	20	110.3293	56.840	20	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:1:	C-4:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(CF3)(OH)(O)2	O(SCOO)	O(SCOO)(H)	S(CF3)(OH)(O)2	O(SCOO)	O(SCOO)(H)	110.7947	8.866	14	110.7947	78.610	14	110.3293	56.840	20	110.3293	56.840	20	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:1:	C-4:O-2:O-1:O-1:	S-4:	S-4:H-1:	S(CH3)(OH)(O)2	O(SCOO)	O(SCOO)(H)	S(CH3)(OH)(O)2	O(SCOO)	O(SCOO)(H)	108.1460	3.412	2	108.1460	11.645	2	110.3293	56.840	20	110.3293	56.840	20	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:2:	C-4:O-2:O-1:O-1:	S-4:	S-4:O-2:	S(CH3)(OO)(O)2	O(SCOO)	O(SCOO)(OS)	S(CH3)(OO)(O)2	O(SCOO)	O(SCOO)(OS)	104.2361	5.022	4	104.2361	25.220	4	104.2361	25.220	4	104.2361	25.220	4	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CC[5,5,6]HH)(OB)(O)2	O(SCOO)	O(BHHN)(SCOO)	S(CC[5,5,6]HH)(OB)(O)2	O(SCOO)	O(BHHN)(SCOO)	109.8280	3.369	2	109.8280	11.348	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]2H)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]2H)(SCOO)	111.8875	1.175	2	111.8875	1.379	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]CC)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]CC)(SCOO)	113.2885	1.216	2	113.2885	1.477	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]Cl2)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]Cl2)(SCOO)	111.5175	3.048	2	111.5175	9.292	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]HH)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[5]HH)(SCOO)	111.5445	3.550	2	111.5445	12.605	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[6a]2C)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[6a]2C)(SCOO)	112.2955	1.561	4	112.2955	2.437	4	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BC[6a]2O)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BC[6a]2O)(SCOO)	111.2315	3.594	2	111.2315	12.918	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	B-4:S-4:	S(CF3)(OB)(O)2	O(SCOO)	O(BO[5]CC)(SCOO)	S(CF3)(OB)(O)2	O(SCOO)	O(BO[5]CC)(SCOO)	112.5985	0.260	2	112.5985	0.067	2	111.8319	4.223	18	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CCHH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	S(CCHH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	107.1188	2.914	4	107.1188	8.494	4	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	106.6352	2.754	4	106.6352	7.584	4	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(CC[3]CH)(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	O(SCOO)	O(CC[3]CH)(SCOO)	107.8095	3.266	2	107.8095	10.668	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CC[6a]CH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	S(CC[6a]CH)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	107.1183	2.483	4	107.1183	6.166	4	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5,5]HH)(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5,5]HH)(SCOO)	109.4900	2.865	2	109.4900	8.209	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5x3,5x5,20x6]HH)(SCOO)	S(CF3)(OC)(O)2	O(SCOO)	O(CC[5x3,5x5,20x6]HH)(SCOO)	109.3547	1.597	4	109.3547	2.551	4	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CCCH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CCCH)(SCOO)	107.0040	2.367	22	107.0040	5.604	22	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	107.1244	2.427	33	107.1244	5.892	33	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[3x4,3x6]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[3x4,3x6]HH)(SCOO)	106.9655	3.975	2	106.9655	15.798	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5,5,6]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5,5,6]HH)(SCOO)	106.6050	4.513	2	106.6050	20.365	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5,5]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5,5]HH)(SCOO)	106.9810	3.414	2	106.9810	11.655	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5]CH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5]CH)(SCOO)	107.7796	2.286	8	107.7796	5.227	8	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[5]HH)(SCOO)	107.1506	2.353	8	107.1506	5.535	8	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6]CH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6]CH)(SCOO)	107.8660	2.435	2	107.8660	5.931	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6]HH)(SCOO)	107.1525	3.392	2	107.1525	11.506	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6a]HH)(SCOO)	S(CH3)(OC)(O)2	O(SCOO)	O(CC[6a]HH)(SCOO)	107.2073	2.832	4	107.2073	8.021	4	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(CHHS)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	S(CHHS)(OC)(O)2	O(SCOO)	O(CCHH)(SCOO)	107.6525	2.829	2	107.6525	8.004	2	107.2843	5.740	107	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C[6,6]-4:S-4:	S(CC[5,5,6]HH)(OC[6,6])(O)2	O(SCOO)	O(C[6,6]C[3x6]2H)(SCOO)	S(CC[5,5,6]HH)(OC[6,6])(O)2	O(SCOO)	O(C[6,6]C[3x6]2H)(SCOO)	106.4501	1.475	12	106.4501	2.175	12	106.4501	2.175	12	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(C[6]C[5,6]C[6]H)(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(C[6]C[5,6]C[6]H)(SCOO)	107.6873	2.367	4	107.6873	5.604	4	107.3800	6.821	14	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	O(SCOO)	O(C[6]C[6]2H)(SCOO)	107.2571	2.815	10	107.2571	7.926	10	107.3800	6.821	14	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	Ga-4:S-4:	S(CF3)(OGa)(O)2	O(SCOO)	O(GaC[5]HO)(SCOO)	S(CF3)(OGa)(O)2	O(SCOO)	O(GaC[5]HO)(SCOO)	112.4557	0.477	4	112.4557	0.228	4	112.4557	0.228	4	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	P-4:S-4:	S(CF3)(OP)(O)2	O(SCOO)	O(PC[6a]2C)(SCOO)	S(CF3)(OP)(O)2	O(SCOO)	O(PC[6a]2C)(SCOO)	109.4375	1.241	2	109.4375	1.540	2	109.4375	1.540	2	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	S-4:N-4:	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)(NH3)	S(CH3)(ON)(O)2	O(SCOO)	O(SCOO)(NH3)	103.9085	4.403	2	103.9085	19.388	2	103.9085	19.388	2	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	S-4:Si-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SCOO)(SiC3)	S(CF3)(OSi)(O)2	O(SCOO)	O(SCOO)(SiC3)	111.0090	1.025	2	111.0090	1.051	2	111.0090	1.051	2	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	Si-4:S-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SiCCN)(SCOO)	S(CF3)(OSi)(O)2	O(SCOO)	O(SiCCN)(SCOO)	111.1205	0.753	4	111.1205	0.566	4	111.6588	0.658	10	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	Si-4:S-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]2Rh)(SCOO)	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]2Rh)(SCOO)	112.6235	0.081	2	112.6235	0.007	2	111.6588	0.658	10	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	Si-4:S-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]2Ru)(SCOO)	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]2Ru)(SCOO)	112.1235	0.630	2	112.1235	0.397	2	111.6588	0.658	10	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:1:1:	4:	4:4:	C-4:O-2:O-1:O-1:	S-4:	Si-4:S-4:	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]3)(SCOO)	S(CF3)(OSi)(O)2	O(SCOO)	O(SiC[6a]3)(SCOO)	111.3060	0.345	2	111.3060	0.119	2	111.6588	0.658	10	108.1183	8.479	171	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:2:1:	4:	4:4:	C-4:N-2:O-2:O-1:	S-4:	C-4:S-4:	S(CH3)(NC)(OC)(O)	O(SCNO)	O(CCHH)(SCNO)	S(CH3)(NC)(OC)(O)	O(SCNO)	O(CCHH)(SCNO)	111.3470	0.000	1	111.3470	0.000	1	111.3470	0.000	1	114.9577	9.778	3	106.9702	9.693	1600	106.9702	9.693	1600
952	863	893	0:SP3_SP2_SP3	S	O	O	4:2:2:1:	4:	4:4:	C-4:O-2:O-2:O-1:	S-4:	S-4:Si-4:	S(CF3)(OSi)2(O)	O(SCOO)	O(SCOO)(SiC3)	S(CF3)(OSi)2(O)	O(SCOO)	O(SCOO)(SiC3)	116.7630	0.010	2	116.7630	0.000	2	116.7630	0.000	2	114.9577	9.778	3	106.9702	9.693	1600	106.9702	9.693	1600