893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	2:4:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:N[6a]-2:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[5a,6a]N[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[5a,6a]N[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS){1|C<3>,1|C<4>,1|N<2>,2|S<2>}	S(OC[6a])(CH3)(O)2	121.5250	0.000	1	121.5250	0.000	1	121.5250	0.000	1	120.0488	1.714	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:N[6a]-2:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a,6a]N[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a])(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a,6a]N[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a])(OS){1|H<1>,1|N<3>,3|C<3>}	S(OC[6a])(CF3)(O)2	120.6675	0.480	2	120.6675	0.231	2	120.6675	0.231	2	120.0488	1.714	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:N[6a]-2:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]N[6a])(SCOO)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]N[6a])(SCOO)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(OS){1|H<1>,2|C<3>}	S(OC[6a])(CF3)(O)2	118.6920	0.000	2	118.6920	0.000	2	118.6920	0.000	2	120.0488	1.714	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	3:2:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:N[6a]-2:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|S<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	122.7750	0.000	1	121.8173	16.524	3	121.8173	16.524	3	122.1815	11.547	4	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	3:2:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:N[6a]-2:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|S<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.3590	0.000	1	121.8173	16.524	3	121.8173	16.524	3	122.1815	11.547	4	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	3:2:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:N[6a]-2:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5a,6a]N[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(N[6a]C[6a])(OS){1|C<3>,1|C<4>,1|N<2>,2|S<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	125.3180	0.000	1	121.8173	16.524	3	121.8173	16.524	3	122.1815	11.547	4	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:2:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:N[6a]-2:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]N[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(OS){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	123.2740	0.000	1	123.2740	0.000	1	123.2740	0.000	1	122.1815	11.547	4	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:O-2:	O-2:O-1:O-1:O-1:	O(C[6a]C[5,6a]C[6a])(SO3)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OS)	S(OC[6a])(O)3	O(C[6a]C[5,6a]C[6a])(SO3)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OS){1|C<4>,2|C<3>,2|N<3>}	S(OC[6a])(O)3	121.2500	0.000	1	121.2500	0.000	1	121.2500	0.000	1	119.7707	8.368	7	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	O-2:O-1:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SO3)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OS)	S(OC[6a])(O)3	O(C[6a]C[6,6a]C[6a])(SO3)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OS){2|H<1>,3|C<3>}	S(OC[6a])(O)3	117.5985	0.435	2	117.5985	0.189	2	117.5985	0.189	2	119.7707	8.368	7	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:F-1:O-1:O-1:	O(C[6a]C[6a]2)(SFOO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS)	S(OC[6a])(F)(O)2	O(C[6a]C[6a]2)(SFOO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(OC[6a])(F)(O)2	123.4955	0.363	2	123.4955	0.132	2	123.4955	0.132	2	119.7707	8.368	7	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-1:O-1:O-1:	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(O)3	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|C<4>,1|O<2>}	S(OC[6a])(O)3	117.4180	0.000	1	117.4785	0.007	2	117.4785	0.007	2	119.7707	8.368	7	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-1:O-1:O-1:	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(O)3	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|O<2>}	S(OC[6a])(O)3	117.5390	0.000	1	117.4785	0.007	2	117.4785	0.007	2	119.7707	8.368	7	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(NC)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(OC[6a])(NC)(O)2	119.6100	0.000	1	119.6100	0.000	1	118.9843	0.294	3	119.2154	0.679	13	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(NH)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(OC[6a])(NH)(O)2	118.6715	0.005	2	118.6715	0.000	2	118.9843	0.294	3	119.2154	0.679	13	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]Cl)2(OS)	S(OC[6a])(OC)(O)2	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]Cl)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(OC)(O)2	119.6625	0.474	2	119.6625	0.225	2	119.2847	0.816	10	119.2154	0.679	13	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(OC)(O)2	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(OC)(O)2	119.2047	1.061	7	119.1902	0.966	8	119.2847	0.816	10	119.2154	0.679	13	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(OC)(O)2	O(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(OS){1|H<1>,2|C<3>}	S(OC[6a])(OC)(O)2	119.0890	0.000	1	119.1902	0.966	8	119.2847	0.816	10	119.2154	0.679	13	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:3:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(NCH)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(OC[6a])(NCH)(O)2	119.6990	0.000	1	119.6990	0.000	1	121.4638	1.828	5	121.4638	1.828	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:3:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(NHH)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(OC[6a])(NHH)(O)2	122.7165	0.073	2	122.7165	0.005	2	121.4638	1.828	5	121.4638	1.828	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:3:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OS)	S(OC[6a])(NCH)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(OC[6a])(NCH)(O)2	120.4690	0.000	1	120.4690	0.000	1	121.4638	1.828	5	121.4638	1.828	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:3:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(NCH)(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(NCH)(O)2	121.7180	0.000	1	121.7180	0.000	1	121.4638	1.828	5	121.4638	1.828	5	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[5a,6a]C[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C[5])(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[5a,6a]C[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C[5])(OS){2|H<1>,2|N<3>,4|C<3>}	S(OC[6a])(CH3)(O)2	121.1880	0.000	1	121.1880	0.000	1	119.6055	5.009	2	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[5a,6a]C[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C[5])(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[5a,6a]C[6a])(SCOO)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C[5])(OS){1|N<3>,2|H<1>,5|C<3>}	S(OC[6a])(CF3)(O)2	118.0230	0.000	1	118.0230	0.000	1	119.6055	5.009	2	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SCOO)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6,6a]C[6a])(SCOO)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(OS){1|H<1>,1|O<1>,3|C<3>}	S(OC[6a])(CF3)(O)2	122.6300	0.608	3	122.6300	0.369	3	120.9742	7.112	5	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SCOO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6,6a]C[6a])(SCOO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS){1|C<4>,2|C<3>,3|H<1>}	S(OC[6a])(CF3)(O)2	118.4905	2.674	2	118.4905	7.148	2	120.9742	7.112	5	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]O)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]O)(OS){1|H<1>,4|C<3>}	S(OC[6a])(CF3)(O)2	119.8752	1.807	14	119.8752	3.266	14	119.8932	2.462	20	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(OS){2|H<1>,3|C<3>}	S(OC[6a])(CF3)(O)2	118.4820	0.000	1	118.4820	0.000	1	119.8932	2.462	20	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(OC[6a])(CF3)(O)2	121.1620	0.000	1	121.1620	0.000	1	119.8932	2.462	20	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]N[6a,6a]N[6a])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]N[6a,6a]N[6a])(C[6a]C[6a]H)(OS){1|H<1>,3|C<3>}	S(OC[6a])(CF3)(O)2	119.9917	0.474	4	119.9917	0.225	4	119.8932	2.462	20	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|S<4>}	S(OC[6a])(CF3)(O)2	120.9670	1.069	2	120.9670	1.143	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]C[5])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]C[5])(C[6a]C[6a]H)(OS){1|H<1>,1|N<3>,4|C<3>}	S(OC[6a])(CF3)(O)2	120.8240	0.000	1	120.8240	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|N<2>}	S(OC[6a])(CF3)(O)2	120.9820	0.000	1	121.6565	0.910	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(OC[6a])(CF3)(O)2	122.3310	0.000	1	121.6565	0.910	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Si)(OS)	S(OC[6a])(CCFF)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Si)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CCFF)(O)2	125.0430	0.000	1	125.0430	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]Cl)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]Cl)(C[6a]C[6a]H)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CH3)(O)2	119.4920	0.000	1	119.4920	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|H<1>}	S(OC[6a])(CH3)(O)2	119.0440	0.000	1	119.0440	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]I)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6,6a]I)(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|H<1>}	S(OC[6a])(CH3)(O)2	119.2900	0.000	1	119.2900	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CH3)(O)2	122.3170	0.000	1	122.3170	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(OC[6a])(CF3)(O)2	121.7020	2.853	3	121.7020	8.138	3	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(OC[6a])(CF3)(O)2	120.8570	0.000	1	120.8570	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CF3)(O)2	121.3540	0.000	1	121.3540	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CF3)(O)2	121.2920	2.874	2	121.2920	8.258	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(OC[6a])(CF3)(O)2	122.0670	0.694	2	122.0670	0.482	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(OC[6a])(CCHH)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CCHH)(O)2	118.4970	2.536	2	118.4970	6.430	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|H<1>}	S(OC[6a])(CF3)(O)2	123.2620	4.442	2	123.2620	19.732	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|H<1>}	S(OC[6a])(CH3)(O)2	117.5150	0.000	1	117.5150	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CH3)(O)2	120.0460	0.000	1	120.0460	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CF3)(O)2	119.2940	4.131	2	119.2940	17.064	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CH3)(O)2	119.8520	0.000	1	119.8520	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CH3)(O)2	117.4330	0.000	1	118.7960	3.716	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|H<1>,2|C<3>}	S(OC[6a])(CH3)(O)2	120.1590	0.000	1	118.7960	3.716	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(OS){1|C<3>,1|H<1>}	S(OC[6a])(CF3)(O)2	121.6370	0.167	2	121.6370	0.028	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OS){1|C<3>,1|H<1>}	S(OC[6a])(CF3)(O)2	120.3667	0.097	4	120.3667	0.009	4	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(CF3)(O)2	121.0717	0.196	3	121.5193	1.097	9	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS){1|H<1>,2|C<3>}	S(OC[6a])(CF3)(O)2	121.7432	1.249	6	121.5193	1.097	9	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|N<3>}	S(OC[6a])(CH3)(O)2	118.8760	0.643	2	119.9074	3.026	9	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(CH3)(O)2	120.2018	2.531	4	119.9074	3.026	9	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS)	S(OC[6a])(CH3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|O<2>}	S(OC[6a])(CH3)(O)2	120.2027	0.959	3	119.9074	3.026	9	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(OS){1|C<3>,1|F<1>,1|H<1>}	S(OC[6a])(CF3)(O)2	123.9490	0.000	1	123.9490	0.000	1	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]S)2(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]S)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(CF3)(O)2	121.7415	0.501	2	121.7415	0.251	2	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS)	S(OC[6a])(CF3)(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(OC[6a])(CF3)(O)2	123.8345	3.882	4	123.8345	15.066	4	121.0288	4.912	61	120.7352	4.566	88	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	2:4:2:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:N-2:O-1:	O(C[6a]C[6a]2)(SCNO)	C[6a](C[6a]C[6a]C)2(OS)	S(OC[6a])(CF3)(NS)(O)	O(C[6a]C[6a]2)(SCNO)	C[6a](C[6a]C[6a]C)2(OS){1|C<3>,2|H<1>}	S(OC[6a])(CF3)(NS)(O)	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[5,6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5,6,6a]C[6a])(SC[6a]OO)	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OS){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.3420	0.000	1	120.3420	0.000	1	120.3420	0.000	1	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[5,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.9830	0.000	1	117.9830	0.000	1	117.9830	0.000	1	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(OS){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	118.7810	0.000	1	118.7810	0.000	1	119.9790	2.870	2	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[5a,6a]C[6a])(SC[6a]OO)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OS){1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.1770	0.000	1	121.1770	0.000	1	119.9790	2.870	2	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6,6a]-3:C[6a,6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6,6a]C[6a,6a])(SC[6a]OO)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(OS){1|C<4>,2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.8550	0.747	2	118.8550	0.558	2	118.8550	0.558	2	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]H)(OS){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.2328	1.006	6	119.2328	1.013	6	119.2328	1.013	6	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(OS){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]N[6a])(OC[6a])(O)2	118.9646	1.059	5	118.9646	1.121	5	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(OS){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.4440	0.000	1	117.8780	0.641	2	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(OS){1|O<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.3120	0.000	1	117.8780	0.641	2	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(OS){1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.2250	0.000	1	119.2250	0.000	1	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	116.4000	0.000	1	118.5554	7.551	5	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.0943	2.852	4	118.5554	7.551	5	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.4480	0.000	1	120.4480	0.000	1	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]N)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6,6a]C[6a])(SC[6a]OO)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]N)(OS){1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	116.9300	0.000	1	116.9300	0.000	1	118.6639	3.113	15	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.0390	0.000	1	119.9817	2.746	6	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	122.7430	0.000	1	119.9817	2.746	6	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.0270	0.668	4	119.9817	2.746	6	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(OS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.1720	0.000	1	120.3785	1.259	2	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(OS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5850	0.000	1	120.3785	1.259	2	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OS){1|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	117.8620	0.000	1	117.8620	0.000	1	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.8906	0.792	9	118.8906	0.627	9	119.3624	1.684	18	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	114.6970	0.000	1	118.0590	10.624	3	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.7400	2.072	2	118.0590	10.624	3	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(OS){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	115.2505	2.460	2	115.2505	6.052	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.3866	1.983	5	118.5074	2.471	17	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.1410	1.291	12	118.5074	2.471	17	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(OS){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	124.3360	0.000	1	124.3360	0.000	1	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS){1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.7330	0.000	1	120.0910	5.392	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.4490	0.000	1	120.0910	5.392	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.7260	0.677	4	119.7260	0.459	4	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.4790	0.000	1	120.4790	0.000	1	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	121.4680	0.000	1	121.4680	0.000	1	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.8910	1.305	2	119.6568	3.365	12	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.7070	0.000	1	119.6568	3.365	12	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	122.4020	0.392	2	119.6568	3.365	12	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.6556	1.406	7	119.6568	3.365	12	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.4970	0.000	1	119.0951	0.308	7	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.0282	0.576	6	119.0951	0.308	7	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	119.2420	0.925	2	119.2420	0.855	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(OS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	122.2690	2.542	3	122.2690	6.462	3	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.0762	1.514	5	119.0762	2.292	5	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	118.4710	0.615	2	118.1873	0.431	3	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	117.6200	0.000	1	118.1873	0.431	3	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.4736	1.305	8	118.4736	1.703	8	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	121.1710	2.434	4	119.2469	2.890	27	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|C<3>,1|N<3>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.4750	0.605	2	119.2469	2.890	27	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.4611	1.231	16	119.2469	2.890	27	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.7310	0.489	5	119.2469	2.890	27	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	119.8065	2.279	2	119.8951	4.918	9	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	119.1930	1.543	6	119.8951	4.918	9	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|N<3>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	124.2850	0.000	1	119.8951	4.918	9	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.5785	1.040	2	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	117.9000	0.000	1	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.5012	0.355	6	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.9985	1.693	4	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.4350	0.000	1	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.2352	1.525	39	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.2420	0.991	4	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(OS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.9070	0.582	3	119.1392	1.949	60	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]N)2(OS)	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]N)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(OC[6a])(O)2	117.8115	0.716	2	117.8115	0.513	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(OS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(OC[6a])(O)2	120.5910	0.000	1	120.5910	0.000	1	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]O)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]O)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	119.4765	0.153	2	119.4765	0.024	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]S)2(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]S)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	118.7340	0.684	4	118.7340	0.467	4	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS)	S(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(O)2	122.2350	0.013	2	122.2350	0.000	2	119.2073	2.976	178	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(OS)	S(NC[6]H)(OC[6a])(O)2	O(C[6a]C[6a]2)(SNOO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(OS){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	S(NC[6]H)(OC[6a])(O)2	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	119.1777	2.785	224	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(OS)	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	O(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(OC[6a])(OMg)(O)	121.4530	0.000	1	121.4530	0.000	1	121.4530	0.000	1	121.4530	0.000	1	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(CC[5,5,6]HH)(OC[6a])(O)2	123.3235	0.367	2	123.3235	0.135	2	121.0127	7.165	4	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OS){1|N<2>,2|C<3>,2|H<1>}	S(CC[5,5,6]HH)(OC[6a])(O)2	118.7020	0.042	2	118.7020	0.002	2	121.0127	7.165	4	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS){1|C<4>,1|H<1>,3|C<3>}	S(CC[5,5,6]HH)(OC[6a])(O)2	118.7240	0.000	1	120.6077	3.331	9	120.2776	3.799	16	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OS){1|H<1>,4|C<3>}	S(CC[5,5,6]HH)(OC[6a])(O)2	120.8431	1.799	8	120.6077	3.331	9	120.2776	3.799	16	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,2|O<2>}	S(CC[5,5,6]HH)(OC[6a])(O)2	123.5360	0.000	1	123.5360	0.000	1	120.2776	3.799	16	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS)	S(CC[6a]HH)(OC[6a])(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>}	S(CC[6a]HH)(OC[6a])(O)2	118.3923	1.400	3	118.3923	1.961	3	120.2776	3.799	16	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	952	0:SP2_SP2_SP3	O	C[6a]	S	3:4:	3:3:2:	4:2:1:1:	C[6a]-3:S-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)2(OS)	S(CC[5,5,6]HH)(OC[6a])(O)2	O(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)2(OS){1|C<3>,2|H<1>}	S(CC[5,5,6]HH)(OC[6a])(O)2	120.0867	1.422	3	120.0867	2.022	3	120.2776	3.799	16	120.4246	4.221	20	119.7163	3.868	368	119.7163	3.868	368
893	643	955	0:SP2_SP2_SP3	O	C[6a]	P[5]	4:3:	3:3:2:	3:2:2:2:	P[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:O-2:	C[5]-3:N[5]-2:O-2:O-2:	O(P[5]C[5]N[5]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(OP[5])	P[5](C[5]C[5]C)(N[5]C[5])(OC[6a])2	O(P[5]C[5]N[5]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(OP[5]){1|C<3>,2|H<1>}	P[5](C[5]C[5]C)(N[5]C[5])(OC[6a])2{1|C<3>,1|O<1>}	129.5180	1.844	2	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4
893	643	955	0:SP2_SP2_SP3	O	C[6a]	P[5]	4:3:	3:3:2:	3:2:2:2:	P[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:O-2:	C[5]-3:N[5]-2:O-2:O-2:	O(P[5]C[5]N[5]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(OP[5])	P[5](C[5]C[5]C)(N[5]C[5])(OC[6a])2	O(P[5]C[5]N[5]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(OP[5]){1|C<3>,2|H<1>}	P[5](C[5]C[5]C)(N[5]C[5])(OC[6a])2{1|C<3>,1|S<1>}	129.3615	1.624	2	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4	129.4398	2.021	4
893	643	956	0:SP2_SP2_SP2	O	C[6a]	N	3:3:	3:3:2:	2:3:1:	C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-2:	O-2:C-3:H-1:	O(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(ON)	N(OC[6a])(CCO)(H)	O(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(ON){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	N(OC[6a])(CCO)(H)	113.9570	0.000	1	113.9570	0.000	1	113.9570	0.000	1	113.9570	0.000	1	112.6530	3.401	2	112.6530	3.401	2
893	643	956	0:SP2_SP2_SP2	O	C[6a]	N	3:3:	3:3:2:	2:4:3:	C[6a]-3:N-3:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:C-3:	O(C[6a]C[6a]2)(NCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(ON)	N(OC[6a])(CCHO)(CCO)	O(C[6a]C[6a]2)(NCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(ON){1|C<3>,2|H<1>}	N(OC[6a])(CCHO)(CCO)	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	112.6530	3.401	2	112.6530	3.401	2
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	2:3:2:	2:2:	C[6a]-3:C-2:	N[6a]-2:C[6a]-3:O-2:	O-2:C-2:	O(C[6a]C[6a]N[6a])(CC)	C[6a](N[6a]C[6,6a])(C[6a]N[6a]O)(OC)	C(OC[6a])(CO)	O(C[6a]C[6a]N[6a])(CC)	C[6a](N[6a]C[6,6a])(C[6a]N[6a]O)(OC){1|C<2>,1|C<3>}	C(OC[6a])(CO)	115.1980	0.000	1	115.1980	0.000	1	115.1980	0.000	1	115.1980	0.000	1	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:H-1:	O(C[6a]C[6a]2)(CH)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(H)	O(C[6a]C[6a]2)(CH)	C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>}	C(OC[6a])(H)	117.7910	0.000	1	117.7910	0.000	1	117.7910	0.000	1	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>}	C(OC[6a])(N)	116.3125	2.091	2	116.3125	4.372	2	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>}	C(OC[6a])(N)	117.9838	0.985	5	117.9699	0.841	7	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>}	C(OC[6a])(N)	117.9350	1.078	2	117.9699	0.841	7	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>}	C(OC[6a])(N)	118.3770	0.000	1	118.6414	1.122	8	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|O<2>}	C(OC[6a])(N)	119.2275	0.784	2	118.6414	1.122	8	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>}	C(OC[6a])(N)	118.3533	1.488	3	118.6414	1.122	8	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:N-1:	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(N)	O(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(OC){1|O<2>,2|C<3>}	C(OC[6a])(N)	118.6195	1.343	2	118.6414	1.122	8	118.0909	1.633	17	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:1:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:O-1:	O(C[6a]C[6a]2)(CO)	C[6a](C[6a]C[6a]H)2(OC)	C(OC[6a])(O)	O(C[6a]C[6a]2)(CO)	C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>}	C(OC[6a])(O)	98.9841	0.000	1	98.9841	0.000	1	98.9841	0.000	1	117.0695	20.637	19	116.9352	18.774	21	116.9352	18.774	21
893	643	983	0:SP2_SP1_SP2	O	C[6a]	C	3:2:	3:3:2:	2:4:	C[6a]-3:C-2:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:	O(C[6a]C[6a]2)(CC)	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(OC)	C(OC[6a])(CHHO)	O(C[6a]C[6a]2)(CC)	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>}	C(OC[6a])(CHHO)	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	116.9352	18.774	21	116.9352	18.774	21
893	643	984	0:SP2_SP-NON_SP2	O	C[6a]	Ga	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:Ga-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-4:Cl-1:Cl-1:	O(C[6a]C[6a]2)(GaCl2N)	C[6a](C[6a]C[6a]C)2(OGa)	Ga(OC[6a])(NC3)(Cl)2	O(C[6a]C[6a]2)(GaCl2N)	C[6a](C[6a]C[6a]C)2(OGa){1|C<3>,2|H<1>}	Ga(OC[6a])(NC3)(Cl)2	129.0835	1.235	2	129.0835	1.526	2	129.0835	1.526	2	129.0835	1.526	2	127.7692	14.634	5	127.7692	14.634	5
893	643	984	0:SP2_SP-NON_SP2	O	C[6a]	Ga	3:4:	3:3:2:	2:4:3:1:	C[6a]-3:Ga-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-4:O-3:Cl-1:	O(C[6a]C[6a]2)(GaClNO)	C[6a](C[6a]C[6a]C)2(OGa)	Ga(OC[6a])(NC3)(OCH)(Cl)	O(C[6a]C[6a]2)(GaClNO)	C[6a](C[6a]C[6a]C)2(OGa){1|C<3>,2|H<1>}	Ga(OC[6a])(NC3)(OCH)(Cl)	127.0630	0.000	1	127.0630	0.000	1	127.0630	0.000	1	127.0630	0.000	1	127.7692	14.634	5	127.7692	14.634	5
893	643	984	0:SP2_SP-NON_SP2	O	C[6a]	Ga	3:4:	3:3:2:	3:2:4:4:	C[6a]-3:Ga-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-3:O-2:C-4:C-4:	O(C[6a]C[6a]2)(GaC[5]CC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OGa)	Ga(C[5]N[5]2)(OC[6a])(CH3)2	O(C[6a]C[6a]2)(GaC[5]CC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OGa){1|C<3>,2|H<1>}	Ga(C[5]N[5]2)(OC[6a])(CH3)2	126.8080	7.156	2	126.8080	51.207	2	126.8080	51.207	2	126.8080	51.207	2	127.7692	14.634	5	127.7692	14.634	5
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:2:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:N[6a]-2:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]N[6a])(POOS)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(OP)	P(OC[6a])(OC)2(S)	O(C[6a]C[6a]N[6a])(POOS)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(OP){1|C<3>,1|H<1>,1|N<3>}	P(OC[6a])(OC)2(S)	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:2:2:	3:3:3:2:	C[6a]-3:P-4:	C[6a]-3:N[6a]-2:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O(C[6a]C[6a]N[6a])(PC[6a]3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OP)	P(C[6a]C[6a]2)3(OC[6a])	O(C[6a]C[6a]N[6a])(PC[6a]3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(OC[6a])	122.1530	0.000	1	122.1530	0.000	1	122.1530	0.000	1	122.1530	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:Cl-1:Cl-1:O-1:	O(C[6a]C[6a]2)(PCl2O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])(Cl)2(O)	O(C[6a]C[6a]2)(PCl2O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(Cl)2(O)	124.8898	1.912	5	124.8898	3.654	5	124.8898	3.654	5	124.7914	3.491	11	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:H-1:O-1:O-1:	O(C[6a]C[6a]2)(PHOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])(H)(O)2	O(C[6a]C[6a]2)(PHOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])(H)(O)2	124.2240	0.000	1	124.2240	0.000	1	124.2240	0.000	1	124.7914	3.491	11	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:1:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-1:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(O)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(O)3	124.8064	2.232	5	124.8064	4.980	5	124.8064	4.980	5	124.7914	3.491	11	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:Cl-1:O-1:	O(C[6a]C[6a]2)(PClOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP)	P(OC[6a])2(Cl)(O)	O(C[6a]C[6a]2)(PClOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP){1|H<1>,6|C<3>}	P(OC[6a])2(Cl)(O)	117.0260	0.437	2	117.0260	0.191	2	118.4442	2.858	4	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:Cl-1:O-1:	O(C[6a]C[6a]2)(PClOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(Cl)(O)	O(C[6a]C[6a]2)(PClOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(Cl)(O)	119.8625	0.581	2	119.8625	0.337	2	118.4442	2.858	4	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:Cl-1:S-1:	O(C[6a]C[6a]2)(PClOS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])2(Cl)(S)	O(C[6a]C[6a]2)(PClOS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])2(Cl)(S)	127.2597	1.855	3	127.2597	3.442	3	125.8178	10.611	4	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:Cl-1:S-1:	O(C[6a]C[6a]2)(PClOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(Cl)(S)	O(C[6a]C[6a]2)(PClOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(Cl)(S)	121.4920	0.000	1	121.4920	0.000	1	125.8178	10.611	4	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:H-1:O-1:	O(C[6a]C[6a]2)(PHOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OH)(H)(O)	O(C[6a]C[6a]2)(PHOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)(H)(O)	126.2190	0.000	1	126.2190	0.000	1	126.2190	0.000	1	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OP){1|N<3>,2|C<3>,2|H<1>}	P(OC[6a])2(O)2	126.2690	0.840	2	126.2690	0.706	2	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP){1|H<1>,6|C<3>}	P(OC[6a])2(O)2	118.5725	1.490	2	118.5725	2.220	2	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(O)2	117.9303	1.565	16	117.9303	2.450	16	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP){1|C<3>,2|H<1>}	P(OC[6a])2(O)2	123.4588	1.822	4	123.4588	3.319	4	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OC)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)(O)2	121.2650	0.000	1	121.2650	0.000	1	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OH)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)(O)2	123.0359	3.164	14	123.0359	10.012	14	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(O)2	122.4521	1.229	15	122.4521	1.511	15	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(OP)	P(OC[6a])(OH)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>,2|N<3>}	P(OC[6a])(OH)(O)2	124.8640	0.000	1	124.8640	0.000	1	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OH)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)(O)2	125.4775	0.151	2	125.4775	0.023	2	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(ON)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(ON)(O)2	122.6380	0.000	1	122.6380	0.000	1	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(ON[6])(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(ON[6])(O)2	125.6510	0.000	1	125.6510	0.000	1	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(O)2	124.2225	1.342	10	124.2225	1.801	10	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]N)2(OP)	P(OC[6a])(OH)(O)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]N)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)(O)2	119.2320	0.000	1	119.2320	0.000	1	121.9502	9.743	70	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:S-1:S-1:	O(C[6a]C[6a]2)(POSS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(S)2	O(C[6a]C[6a]2)(POSS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(S)2	124.7918	2.677	4	124.7918	7.166	4	124.7918	7.166	4	122.1560	10.856	83	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[5,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[5,6a]C[6a])(PO3)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]2)(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[5,6a]C[6a])(PO3)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]2)(OP){1|H<1>,3|C<4>,4|C<3>}	P(OC[6a])2(OH)(O)	117.7075	2.412	2	117.7075	5.817	2	117.4630	2.954	4	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[5,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[5,6a]C[6a])(PO3)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[5,6a]C[6a])(PO3)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>,3|C<4>}	P(OC[6a])2(OH)(O)	117.2185	1.675	2	117.2185	2.806	2	117.4630	2.954	4	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6,6a]C[6a])(PO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(OP)	P(OC[6a])(OC)2(O)	O(C[6a]C[6,6a]C[6a])(PO3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(OP){1|C<3>,2|C<4>,3|H<1>}	P(OC[6a])(OC)2(O)	121.1530	0.000	1	121.1530	0.000	1	121.1530	0.000	1	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])(OC[5])2(O)	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])(OC[5])2(O)	121.9020	0.000	1	121.9020	0.000	1	122.5262	0.417	5	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])3(O)	122.3957	0.313	3	122.3957	0.098	3	122.5262	0.417	5	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a,6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a,6a]C[6a])(PO3)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OP){1|H<1>,3|C<3>}	P(OC[6a])3(O)	123.5420	0.000	1	123.5420	0.000	1	122.5262	0.417	5	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(OP)	P(NC[6a])(OC[6a])2(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(OP){1|H<1>,4|C<3>}	P(NC[6a])(OC[6a])2(O)	121.6880	10.262	2	121.6880	105.299	2	121.6880	105.299	2	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:N-2:Cl-1:	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])(NP)2(Cl)	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(NP)2(Cl)	126.1340	0.000	1	126.1340	0.000	1	122.0186	5.442	8	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:N-2:Cl-1:	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])(NP[5])(NP)(Cl)	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(NP[5])(NP)(Cl)	121.2237	1.606	4	121.2237	2.581	4	122.0186	5.442	8	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:N-2:Cl-1:	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])(NP[6])(NP)(Cl)	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(NP[6])(NP)(Cl)	120.5565	1.630	2	120.5565	2.657	2	122.0186	5.442	8	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-2:N-2:Cl-1:	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(NP)2(Cl)	O(C[6a]C[6a]2)(PClNN)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NP)2(Cl)	124.0070	0.000	1	124.0070	0.000	1	122.0186	5.442	8	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])2(NC[6])(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])2(NC[6])(O)	122.3325	1.771	2	122.3325	3.138	2	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(NP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NP)(O)	123.0415	1.582	2	123.0415	2.502	2	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]F)2(OP)	P(OC[6a])2(NC)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]F)2(OP){1|C<3>,2|F<1>}	P(OC[6a])2(NC)(O)	122.5265	1.856	2	122.5265	3.445	2	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NC)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NC)(O)	119.9935	1.563	2	119.9935	2.444	2	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NC[5])(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NC[5])(O)	122.9705	2.169	2	122.9705	4.703	2	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NP)(O)	122.7394	2.180	10	122.7394	4.751	10	122.4562	3.852	20	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:S-1:	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NP)(S)	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NP)(S)	122.5865	4.019	4	122.5865	16.153	4	122.5865	16.153	4	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:I-1:	O(C[6a]C[6a]2)(PIOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])3(I)	O(C[6a]C[6a]2)(PIOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])3(I)	127.9700	3.206	3	127.9700	10.277	3	125.3034	9.058	9	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:I-1:	O(C[6a]C[6a]2)(PIOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(I)	O(C[6a]C[6a]2)(PIOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(I)	123.9702	1.995	6	123.9702	3.982	6	125.3034	9.058	9	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(OC[6a])3(O)	123.5810	0.164	2	123.5810	0.027	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP)	P(OC[6a])(OH)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP){1|H<1>,6|C<3>}	P(OC[6a])(OH)2(O)	124.5030	0.000	1	124.5030	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP){1|H<1>,6|C<3>}	P(OC[6a])2(OH)(O)	120.0043	2.191	7	120.0043	4.801	7	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])(OC)(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])(OC)(OH)(O)	128.3230	0.000	1	128.3230	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(OH)(O)	117.5669	2.109	8	117.5669	4.449	8	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])2(OC)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])2(OC)(O)	122.8645	2.337	2	122.8645	5.462	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])3(O)	121.3688	2.339	6	121.3688	5.470	6	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)2(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]2)2(OP){2|H<1>,5|C<3>}	P(OC[6a])2(OH)(O)	121.8517	1.016	6	121.8517	1.031	6	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OH)(O)	121.4060	0.421	2	121.4060	0.178	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])3(O)	124.2360	0.000	1	124.2360	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OC)(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)(OH)(O)	128.2620	0.000	1	128.2620	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OC)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)2(O)	123.6965	0.272	2	123.6965	0.074	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OCo)(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OCo)(OH)(O)	127.7480	0.000	1	127.7480	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OCo)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OCo)2(O)	122.5793	1.300	3	122.5793	1.691	3	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OH)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)2(O)	126.9772	1.945	8	126.9772	3.782	8	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OMg)(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OMg)(OH)(O)	127.1695	0.667	2	127.1695	0.445	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OMg)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OMg)2(O)	122.9307	0.967	3	122.9307	0.936	3	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OSn)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OSn)2(O)	122.5270	0.000	1	122.5270	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OZn)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OZn)2(O)	123.5890	0.000	1	123.5890	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(OC)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OC)(O)	126.6615	3.219	2	126.6615	10.365	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(OH)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OH)(O)	126.6470	2.882	10	126.6470	8.303	10	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP)	P(OC[6a])(OC)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)2(O)	123.3540	0.000	1	123.3540	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OP)	P(OC[6a])(OH)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)2(O)	121.1065	0.851	2	121.1065	0.724	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OP){1|C<3>,1|H<1>}	P(OC[6a])3(O)	127.3840	0.000	1	127.3840	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|C<4>,1|H<1>}	P(OC[6a])(OC)2(O)	128.3380	0.000	1	128.3380	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC[5])2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC[5])2(O)	125.6190	0.000	1	125.6190	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OH)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)2(O)	123.1470	0.000	1	123.1470	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OZn)(OC)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OZn)(OC)(O)	124.9355	2.147	2	124.9355	4.612	2	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OZn)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OZn)2(O)	123.1710	0.000	1	123.1710	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(OC)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OC)(O)	124.1972	2.829	8	124.1972	8.002	8	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(OC[6])(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OC[6])(O)	122.3430	3.494	6	122.3430	12.211	6	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(OCu)(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OCu)(O)	123.3136	2.603	8	123.3136	6.774	8	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|C<4>,1|H<1>}	P(OC[6a])3(O)	120.1840	0.000	1	123.4110	4.434	6	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(O)	124.0564	1.555	5	123.4110	4.434	6	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]N)2(OP)	P(OC[6a])(OH)2(O)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]N)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OH)2(O)	119.5000	0.000	1	119.5000	0.000	1	123.3565	11.346	109	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])2(OC[6])(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(OC[6a])2(OC[6])(S)	122.7840	3.553	2	122.7840	12.620	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP)	P(OC[6a])(OC)2(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP){1|C<3>,1|H<1>,1|O<2>}	P(OC[6a])(OC)2(S)	123.5430	0.011	2	123.5430	0.000	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])3(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])3(S)	119.3920	2.424	2	119.3920	5.876	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP)	P(OC[6a])(OC)2(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)2(S)	122.3130	0.000	1	122.3130	0.000	1	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP)	P(OC[6a])3(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])3(S)	122.7580	0.000	1	122.7580	0.000	1	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OP)	P(OC[6a])2(OC[6])(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OC[6])(S)	123.8135	3.490	2	123.8135	12.177	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC)(ON)(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)(ON)(S)	122.9240	0.000	1	122.9240	0.000	1	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC)2(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC)2(S)	123.8085	1.907	2	123.8085	3.637	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(ONi)(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(ONi)(S)	122.3255	0.333	2	122.3255	0.111	2	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(S)	O(C[6a]C[6a]2)(POOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(S)	124.7318	1.946	4	124.7318	3.788	4	123.0661	4.916	19	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:Se-1:	O(C[6a]C[6a]2)(PSeOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(Se)	O(C[6a]C[6a]2)(PSeOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(Se)	122.7403	1.556	3	122.7403	2.420	3	122.7403	2.420	3	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:S-2:S-1:	O(C[6a]C[6a]2)(POSS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(SS)(S)	O(C[6a]C[6a]2)(POSS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(SS)(S)	124.2198	3.862	4	124.2198	14.912	4	124.2198	14.912	4	123.0829	10.283	188	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-2:N-2:O-2:O-2:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(NC[6a])2(OC[6a])2	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(NC[6a])2(OC[6a])2	115.1238	1.844	4	115.1238	3.399	4	115.1238	3.399	4	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-2:N-2:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(OC[6a])2(NP)2	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(OC[6a])2(NP)2	119.9611	1.793	14	119.9611	3.215	14	119.9611	3.215	14	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:N-2:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])3(NP)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(NP)	126.0877	1.967	3	126.0877	3.868	3	125.1055	2.804	6	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:N-2:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(NS)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(NS)	124.1233	0.498	3	124.1233	0.248	3	125.1055	2.804	6	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OCo)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OCo)3	124.6310	0.874	2	124.6310	0.764	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OSn)2(OH)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OSn)2(OH)	124.5705	1.613	2	124.5705	2.601	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OSn)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OSn)3	123.9385	4.054	2	123.9385	16.434	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(OZn)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OZn)3	123.8501	1.399	27	123.8501	1.958	27	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(OH)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OH)2	123.1205	0.008	2	123.1205	0.000	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OP)	P(OC[6a])(ONi)2(OC)	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OP){2|Cl<1>,1|C<3>}	P(OC[6a])(ONi)2(OC)	127.4770	0.000	1	127.4770	0.000	1	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP)	P(OC[6a])(OZn)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP){1|C<3>,2|H<1>}	P(OC[6a])(OZn)3	123.3790	0.000	1	123.3790	0.000	1	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OCu)3	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OCu)3	123.7910	0.670	2	123.7910	0.449	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(OCu)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OCu)2	124.1803	2.303	4	124.1803	5.304	4	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(OMg)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OMg)2	124.2195	4.238	2	124.2195	17.958	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:O-2:	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(ONi)2	O(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(ONi)2	124.5250	1.730	2	124.5250	2.991	2	124.0239	2.716	47	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:S-2:N-2:	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(SPd)(NP)	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(SPd)(NP)	121.7710	1.141	2	121.7710	1.302	2	121.7710	1.302	2	122.7842	8.961	73	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:3:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-2:O-2:O-2:N-3:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a])(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a])(OC[6a])2(NCC)	122.2015	1.645	2	122.2015	2.707	2	122.2015	2.707	2	122.2015	2.707	2	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:2:4:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:O-2:B-4:	O(C[6a]C[6a]2)(PBOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])3(BH3)	O(C[6a]C[6a]2)(PBOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])3(BH3)	125.0543	0.629	3	125.0543	0.395	3	125.0543	0.395	3	125.0543	0.395	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-3:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(CCC)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(CCC)(O)	119.2565	0.139	2	119.2565	0.019	2	122.1442	8.101	6	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-3:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(CPP)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(CPP)(O)	123.5880	2.271	4	123.5880	5.157	4	122.1442	8.101	6	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(NCH)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(NCH)(O)	119.7725	2.074	2	119.7725	4.301	2	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(NCH)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCH)(O)	124.4365	0.903	2	124.4365	0.815	2	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(NCP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCP)(O)	123.4690	1.196	2	123.4690	1.431	2	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]F)2(OP)	P(OC[6a])2(NCH)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]F)2(OP){1|C<3>,2|F<1>}	P(OC[6a])2(NCH)(O)	122.9265	1.085	4	122.9265	1.177	4	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC[5])(NCH)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC[5])(NCH)(O)	120.0590	0.000	1	120.0590	0.000	1	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(OC[6])(NPdP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC[6])(NPdP)(O)	126.1840	0.000	1	126.1840	0.000	1	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NCC)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCC)(O)	121.7095	1.679	4	121.7095	2.819	4	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NCH)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCH)(O)	122.2875	2.759	42	122.2875	7.609	42	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NCN)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCN)(O)	121.4140	1.277	2	121.4140	1.631	2	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NHN)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NHN)(O)	121.9885	3.044	2	121.9885	9.267	2	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NHP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NHP)(O)	121.7313	2.048	8	121.7313	4.195	8	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NPdP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NPdP)(O)	122.0293	3.081	6	122.0293	9.496	6	122.2244	6.271	76	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:S-1:	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(NCC)(S)	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCC)(S)	121.5325	0.783	2	121.5325	0.613	2	123.0336	4.563	10	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:S-1:	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NCH)(S)	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCH)(S)	123.2540	3.000	4	123.2540	9.001	4	123.0336	4.563	10	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:S-1:	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(NHP)(S)	O(C[6a]C[6a]2)(PNOS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NHP)(S)	123.5637	1.594	4	123.5637	2.541	4	123.0336	4.563	10	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:N-3:Se-1:	O(C[6a]C[6a]2)(PSeNO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(NCC)(Se)	O(C[6a]C[6a]2)(PSeNO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(NCC)(Se)	121.4685	0.788	2	121.4685	0.622	2	121.4685	0.622	2	122.2892	6.020	94	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])2(CH3)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,1|H<1>,1|O<2>}	P(OC[6a])2(CH3)(O)	126.5180	1.505	2	126.5180	2.264	2	123.0582	7.085	42	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(CH3)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,1|H<1>,1|O<2>}	P(OC[6a])2(CH3)(O)	122.5634	2.398	32	122.5634	5.751	32	123.0582	7.085	42	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])2(CCHN)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])2(CCHN)(O)	124.1721	3.122	8	124.1721	9.748	8	123.0582	7.085	42	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:S-1:	O(C[6a]C[6a]2)(PCOS)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])(OC[6])(CH3)(S)	O(C[6a]C[6a]2)(PCOS)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])(OC[6])(CH3)(S)	122.4500	0.000	1	122.4500	0.000	1	122.4500	0.000	1	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:Se-1:	O(C[6a]C[6a]2)(PSeCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(CCCH)(Se)	O(C[6a]C[6a]2)(PSeCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(CCCH)(Se)	119.4583	1.837	6	119.4583	3.375	6	119.2059	2.740	8	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:Se-1:	O(C[6a]C[6a]2)(PSeCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(OC[6a])2(CCHH)(Se)	O(C[6a]C[6a]2)(PSeCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(OC[6a])2(CCHH)(Se)	118.4485	0.882	2	118.4485	0.778	2	119.2059	2.740	8	122.4420	8.188	51	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:2:4:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:O-2:C-4:O-2:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])2(CH3)(OCa)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,1|H<1>,1|O<2>}	P(OC[6a])2(CH3)(OCa)	121.3615	0.501	2	121.3615	0.251	2	121.3615	0.251	2	121.3615	0.251	2	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:Cl-1:O-1:	O(C[6a]C[6a]2)(PClNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCC)(Cl)(O)	O(C[6a]C[6a]2)(PClNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCC)(Cl)(O)	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:C-2:O-1:	O(C[6a]C[6a]2)(PCNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCC)(CN)(O)	O(C[6a]C[6a]2)(PCNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCC)(CN)(O)	119.8610	0.000	1	119.8610	0.000	1	119.8610	0.000	1	122.2030	11.645	4	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCC)(OP)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCC)(OP)(O)	122.5880	0.000	1	122.5880	0.000	1	122.9837	13.811	3	122.2030	11.645	4	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCH)(OC)(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCH)(OC)(O)	123.1815	5.233	2	123.1815	27.387	2	122.9837	13.811	3	122.2030	11.645	4	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(OP)	P(OC[6a])(NCC)2(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(OP){1|H<1>,3|C<3>}	P(OC[6a])(NCC)2(O)	120.6440	0.000	1	120.6440	0.000	1	120.6042	2.696	5	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCC)(NCH)(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCC)(NCH)(O)	120.3140	0.000	1	120.3140	0.000	1	120.6042	2.696	5	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCH)2(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NCH)2(O)	123.3540	0.000	1	123.3540	0.000	1	120.6042	2.696	5	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NHN)2(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(NHN)2(O)	119.2710	0.000	1	119.2710	0.000	1	120.6042	2.696	5	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(OP)	P(OC[6a])(NCC)2(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(OP){4|C<3>}	P(OC[6a])(NCC)2(O)	119.4380	0.000	1	119.4380	0.000	1	120.6042	2.696	5	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:3:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:N-3:N-3:S-1:	O(C[6a]C[6a]2)(PNNS)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(NCC)2(S)	O(C[6a]C[6a]2)(PNNS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|H<1>,1|P<4>}	P(OC[6a])(NCC)2(S)	124.1670	0.000	1	124.1670	0.000	1	124.1670	0.000	1	121.1980	4.273	6	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:H-1:O-1:	O(C[6a]C[6a]2)(PCHO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(OC[6a])(CC3)(H)(O)	O(C[6a]C[6a]2)(PCHO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])(CC3)(H)(O)	124.1120	0.000	1	124.1120	0.000	1	124.1120	0.000	1	123.9583	1.192	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(CCCO)(O)2	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CCCO)(O)2	122.7980	0.000	1	122.7980	0.000	1	123.8815	2.348	2	123.9583	1.192	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(CHHP)(O)2	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CHHP)(O)2	124.9650	0.000	1	124.9650	0.000	1	123.8815	2.348	2	123.9583	1.192	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(CCCO)(OCu)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CCCO)(OCu)(O)	121.3762	1.022	4	121.3762	1.045	4	121.7758	1.010	10	121.7758	1.010	10	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(CCCO)(OH)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CCCO)(OH)(O)	122.3600	0.430	2	122.3600	0.185	2	121.7758	1.010	10	121.7758	1.010	10	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(CCCO)(OZn)(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CCCO)(OZn)(O)	121.8833	1.211	4	121.8833	1.467	4	121.7758	1.010	10	121.7758	1.010	10	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:O-2:O-2:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(CH3)(OCo)2	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CH3)(OCo)2	127.6340	1.133	3	127.6340	1.283	3	127.6340	1.283	3	127.6340	1.283	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:N-3:O-1:	O(C[6a]C[6a]2)(PCNO)	C[6a](C[6a]C[6a]H)2(OP)	P(OC[6a])(CHHO)(NCH)(O)	O(C[6a]C[6a]2)(PCNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CHHO)(NCH)(O)	123.6850	0.000	1	123.6850	0.000	1	123.6850	0.000	1	123.6850	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	2:4:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	O-2:C-4:C-4:H-1:	O(C[6a]C[6a]2)(PCCH)	C[6a](C[6a]C[6a]C)2(OP)	P(OC[6a])(CC3)2(H)	O(C[6a]C[6a]2)(PCCH)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(OC[6a])(CC3)2(H)	134.1140	0.000	1	134.1140	0.000	1	134.1140	0.000	1	134.1140	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])(O)2	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])(O)2	124.1800	0.000	1	124.1800	0.000	1	124.1800	0.000	1	124.9575	7.727	4	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:1:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:S-1:	O(C[6a]C[6a]2)(PC[6a]OS)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])(O)(S)	O(C[6a]C[6a]2)(PC[6a]OS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])(O)(S)	125.2167	3.345	3	125.2167	11.187	3	125.2167	11.187	3	124.9575	7.727	4	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(CC[6]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(CC[6]2)(OC[6a])2(O)	121.9040	3.585	2	121.9040	12.852	2	121.9040	12.852	2	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]C)2(OP)	P(C[5]C[5,6a]C[4,5])(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(C[5]C[5,6a]C[4,5])(OC[6a])2(O)	124.6235	0.336	2	124.6235	0.113	2	124.6235	0.113	2	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(C[5a]C[5a]S[5a])(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(C[5a]C[5a]S[5a])(OC[6a])2(O)	120.4390	0.686	2	120.4390	0.470	2	120.4390	0.470	2	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5a]-3:O-2:O-2:Se-1:	O(C[6a]C[6a]2)(PC[5a]SeO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(C[5a]C[5a]S[5a])(OC[6a])2(Se)	O(C[6a]C[6a]2)(PC[5a]SeO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){2|H<1>,3|C<3>}	P(C[5a]C[5a]S[5a])(OC[6a])2(Se)	120.4200	6.718	2	120.4200	45.125	2	120.4200	45.125	2	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OP){1|C<3>,1|H<1>,1|O<2>}	P(C[6a]C[6a]2)(OC[6a])2(O)	121.9964	1.424	8	121.9964	2.029	8	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]C)2(OP)	P(C[6a]C[6a]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,1|H<1>,1|O<2>}	P(C[6a]C[6a]2)(OC[6a])2(O)	120.9004	1.368	44	120.9004	1.871	44	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP)	P(C[6a]C[6a]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])2(O)	123.0607	1.638	4	123.0607	2.684	4	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])(OH)(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])(OH)(O)	122.9780	0.000	1	122.9780	0.000	1	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|C<4>,1|H<1>}	P(C[6a]C[6a]2)(OC[6a])2(O)	126.9725	2.072	4	125.8294	9.754	5	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6a]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])2(O)	121.2570	0.000	1	125.8294	9.754	5	121.6122	4.334	62	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-2:S-1:	O(C[6a]C[6a]2)(PC[6a]OS)	C[6a](C[6a]C[6a]C)2(OP)	P(C[6a]C[6a]2)(OC[6a])2(S)	O(C[6a]C[6a]2)(PC[6a]OS)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])2(S)	127.3005	0.021	2	127.3005	0.000	2	127.3005	0.000	2	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:N-2:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a]H)(OC[6a])(NC)(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])(NC)(O)	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(OP)	P(NC[6a]H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(OP){1|H<1>,4|C<3>}	P(NC[6a]H)(OC[6a])2(O)	119.6545	5.493	4	119.6545	30.178	4	121.6232	13.458	22	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6]H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6]H)(OC[6a])2(O)	121.4965	3.400	8	121.4965	11.558	8	121.6232	13.458	22	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a]H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PNOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])2(O)	122.5121	3.121	10	122.5121	9.738	10	121.6232	13.458	22	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N[6]-3:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PN[6]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(N[6]C[6]2)(OC[6a])2(O)	O(C[6a]C[6a]2)(PN[6]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(N[6]C[6]2)(OC[6a])2(O)	122.3218	1.370	4	122.3218	1.878	4	122.3218	1.878	4	121.7699	7.142	99	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:N-2:O-2:O-2:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP)	P(NC[6a]H)(NC[6a])(OC[6a])2	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OP){1|H<1>,6|C<3>}	P(NC[6a]H)(NC[6a])(OC[6a])2	112.2860	0.000	1	112.2860	0.000	1	113.4095	2.525	2	113.4095	2.525	2	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:N-2:O-2:O-2:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(NC[6a]H)(NC[6a])(OC[6a])2	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(NC[6a]H)(NC[6a])(OC[6a])2	114.5330	0.000	1	114.5330	0.000	1	113.4095	2.525	2	113.4095	2.525	2	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:C-3:O-1:	O(C[6a]C[6a]2)(PC[6a]CO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OP)	P(C[6a]C[6a]2)(OC[6a])(CSiC)(O)	O(C[6a]C[6a]2)(PC[6a]CO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OP){2|Cl<1>,1|C<3>}	P(C[6a]C[6a]2)(OC[6a])(CSiC)(O)	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	125.0630	10.566	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:N-3:S-1:	O(C[6a]C[6a]2)(PC[6a]NS)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)(OC[6a])(NCH)(S)	O(C[6a]C[6a]2)(PC[6a]NS)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])(NCH)(S)	125.4850	0.000	1	125.4850	0.000	1	125.4850	0.000	1	125.0630	10.566	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:3:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:N-3:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6]H)(OC[6a])(NCH)(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6]H)(OC[6a])(NCH)(O)	121.6220	0.000	1	121.6220	0.000	1	121.6220	0.000	1	125.0630	10.566	3	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:3:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:N-3:O-2:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])(NCH)(OSn)	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1	118.1470	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:2:4:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:B-4:H-1:	O(C[6a]C[6a]2)(PC[6a]BH)	C[6a](C[6a]C[6a]C)2(OP)	P(C[6a]C[6a]2)(OC[6a])(BH3)(H)	O(C[6a]C[6a]2)(PC[6a]BH)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(OC[6a])(BH3)(H)	118.2570	0.000	1	118.2570	0.000	1	118.2570	0.000	1	118.2570	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[5a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[5a,6a]C[6a])(PC[6a]2O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[5a,6a]C[6a])(PC[6a]2O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(OP){1|H<1>,1|O<2>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(O)	124.0420	0.000	1	124.0420	0.000	1	124.0420	0.000	1	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6,6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6,6a]C[6a])(PC[6a]2O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6,6a]C[6a])(PC[6a]2O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OP){1|H<1>,1|S<4>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(O)	120.7850	0.000	1	120.7850	0.000	1	120.7850	0.000	1	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(O)	123.8200	0.867	2	123.8200	0.752	2	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(O)	121.3510	3.535	3	121.3510	12.496	3	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OP){1|C<4>,1|H<1>,3|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(O)	123.4060	0.000	1	123.4060	0.000	1	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(OC[6a])(O)	127.3310	0.000	1	127.3310	0.000	1	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|H<1>,1|O<2>}	P(C[6a]C[6a]2)2(OC[6a])(O)	123.1760	0.000	1	122.3417	4.123	3	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(OC[6a])(O)	121.9245	2.683	2	122.3417	4.123	3	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(O)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(OP){1|C<3>,2|H<1>,2|N<2>}	P(C[6a]C[6a]2)2(OC[6a])(O)	123.5460	0.000	1	123.5460	0.000	1	123.0001	6.401	11	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:S-1:	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(S)	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(S)	126.6140	0.000	1	126.6140	0.000	1	126.1348	2.881	5	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:S-1:	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(OP)	P(C[6a]C[6a]2)2(OC[6a])(S)	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(OP){1|C<3>,1|H<1>,1|O<2>}	P(C[6a]C[6a]2)2(OC[6a])(S)	126.8765	1.283	2	126.8765	1.647	2	126.1348	2.881	5	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:S-1:	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(S)	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(S)	125.1535	2.573	2	125.1535	6.621	2	126.1348	2.881	5	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:Se-1:	O(C[6a]C[6a]2)(PC[6a]2Se)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(Se)	O(C[6a]C[6a]2)(PC[6a]2Se)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(Se)	129.4210	0.277	2	129.4210	0.077	2	128.4247	3.016	3	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:Se-1:	O(C[6a]C[6a]2)(PC[6a]2Se)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(Se)	O(C[6a]C[6a]2)(PC[6a]2Se)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(Se)	126.4320	0.000	1	126.4320	0.000	1	128.4247	3.016	3	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:N-3:O-2:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	122.3550	0.000	1	122.3550	0.000	1	121.7728	5.051	4	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N-3:N-3:O-2:O-1:	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP)	P(NC[6a]H)2(OC[6a])(O)	O(C[6a]C[6a]2)(PNNO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(NC[6a]H)2(OC[6a])(O)	121.5787	2.711	3	121.5787	7.351	3	121.7728	5.051	4	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	N[6]-3:N-3:O-2:O-1:	O(C[6a]C[6a]2)(PN[6]NO)	C[6a](C[6a]C[6a]H)2(OP)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	O(C[6a]C[6a]2)(PN[6]NO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	121.7022	2.636	5	121.7022	6.947	5	121.7022	6.947	5	123.6459	9.305	30	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(ONi)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,1|H<1>,1|O<2>}	P(C[6a]C[6a]2)2(OC[6a])(ONi)	120.3770	0.000	1	120.3770	0.000	1	122.1737	5.844	3	123.4093	8.656	9	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(OSn)	O(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(OC[6a])(OSn)	123.0720	2.616	2	123.0720	6.845	2	122.1737	5.844	3	123.4093	8.656	9	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:S-2:	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(SPd)	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(SPd)	123.5143	3.340	4	123.5143	11.158	4	124.0272	10.137	6	123.4093	8.656	9	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:S-2:	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(OP)	P(C[6a]C[6a]2)2(OC[6a])(SPt)	O(C[6a]C[6a]2)(PC[6a]2S)	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(OC[6a])(SPt)	125.0530	3.749	2	125.0530	14.056	2	124.0272	10.137	6	123.4093	8.656	9	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:2:4:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:B-4:	O(C[6a]C[6a]2)(PC[6a]2B)	C[6a](C[6a]C[6a]C)2(OP)	P(C[6a]C[6a]2)2(OC[6a])(BH3)	O(C[6a]C[6a]2)(PC[6a]2B)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(OC[6a])(BH3)	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	3:3:3:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O(C[6a]C[6a]2)(PC[6a]3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP)	P(C[6a]C[6a]2)3(OC[6a])	O(C[6a]C[6a]2)(PC[6a]3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(OC[6a])	127.7370	0.000	1	127.7370	0.000	1	127.7370	0.000	1	127.7370	0.000	1	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(CC[5a]C[6a]H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(CC[5a]C[6a]H)(OC[6a])2(O)	126.7790	5.974	2	126.7790	35.684	2	125.8338	14.255	10	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(CC[6a]CN)(OC[6a])2(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(CC[6a]CN)(OC[6a])2(O)	126.7990	6.507	2	126.7990	42.338	2	125.8338	14.255	10	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(CC[6a]HN)(OC[6a])2(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(CC[6a]HN)(OC[6a])2(O)	124.6110	3.885	2	124.6110	15.092	2	125.8338	14.255	10	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP)	P(CC[6a]HO)(OC[6a])2(O)	O(C[6a]C[6a]2)(PCOO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(CC[6a]HO)(OC[6a])2(O)	125.4900	3.059	4	125.4900	9.355	4	125.8338	14.255	10	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(C[5]C[5]2Fe)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(C[5]C[5]2Fe)(OC[6a])2(O)	117.4805	2.443	2	117.4805	5.969	2	122.8533	24.559	8	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]C)2(OP)	P(C[5]C[5,6a]C[5,6]H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]C)2(OP){1|C<3>,2|H<1>}	P(C[5]C[5,6a]C[5,6]H)(OC[6a])2(O)	124.0820	0.902	2	124.0820	0.814	2	122.8533	24.559	8	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[5]C[5,6a]C[5]N)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[5]C[5,6a]C[5]N)(OC[6a])2(O)	127.6585	2.102	2	127.6585	4.419	2	122.8533	24.559	8	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[5]C[5]2H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[5]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[5]C[5]2H)(OC[6a])2(O)	122.1920	7.273	2	122.1920	52.901	2	122.8533	24.559	8	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6]-4:O-2:O-2:O-1:	O(C[6a]C[6a]2)(PC[6]OO)	C[6a](C[6a]C[6a]H)2(OP)	P(C[6]C[6]2H)(OC[6a])2(O)	O(C[6a]C[6a]2)(PC[6]OO)	C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>}	P(C[6]C[6]2H)(OC[6a])2(O)	121.9695	0.746	2	121.9695	0.557	2	121.9695	0.557	2	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	C[6]-4:O-2:O-2:Se-1:	O(C[6a]C[6a]2)(PC[6]SeO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(C[6]C[6]2H)(OC[6a])2(Se)	O(C[6a]C[6a]2)(PC[6]SeO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(C[6]C[6]2H)(OC[6a])2(Se)	118.6010	1.246	2	118.6010	1.552	2	118.6010	1.552	2	123.7411	19.597	22	122.6672	9.617	715	122.6672	9.617	715
893	643	992	0:SP2_SP2_SP3	O	C[6a]	P	3:4:	3:3:2:	4:2:2:4:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:O-2:	B-4:O-2:O-2:C-4:	O(C[6a]C[6a]2)(PBCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP)	P(BC[6a]3)(OC[6a])2(CC3)	O(C[6a]C[6a]2)(PBCO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OP){1|H<1>,4|C<3>}	P(BC[6a]3)(OC[6a])2(CC3)	123.2625	3.160	4	123.2625	9.986	4	123.2625	9.986	4	123.2625	9.986	4	122.6672	9.617	715	122.6672	9.617	715
893	658	658	0:SP3_SP3_SP3	O	Si[6]	Si[6]	4:4:	2:2:2:4:	2:2:2:4:	Si[6]-4:Si[6]-4:	O[6]-2:O[6]-2:O-2:C-4:	O[6]-2:O[6]-2:O-2:C-4:	O(Si[6]O[6]2C)2	Si[6](O[6]Si[6])2(OSi[6])(CC3)	Si[6](O[6]Si[6])2(OSi[6])(CC3)	O(Si[6]O[6]2C)2	Si[6](O[6]Si[6])2(OSi[6])(CC3){2|C<4>,3|O<2>}	Si[6](O[6]Si[6])2(OSi[6])(CC3){2|C<4>,3|O<2>}	138.5867	2.172	3	138.5867	4.719	3	138.5867	4.719	3	138.5867	4.719	3	139.4287	29.372	6	139.4287	29.372	6
893	658	658	0:SP3_SP3_SP3	O	Si[6]	Si[6]	4:4:	3:3:2:1:	3:3:2:1:	Si[6]-4:Si[6]-4:	N[6]-3:N[6]-3:O-2:H-1:	N[6]-3:N[6]-3:O-2:H-1:	O(Si[6]N[6]2H)2	Si[6](N[6]C[6a]C[6])2(OSi[6])(H)	Si[6](N[6]C[6a]C[6])2(OSi[6])(H)	O(Si[6]N[6]2H)2	Si[6](N[6]C[6a]C[6])2(OSi[6])(H){1|C<4>,6|C<3>}	Si[6](N[6]C[6a]C[6])2(OSi[6])(H){1|C<4>,6|C<3>}	148.6420	0.000	1	148.6420	0.000	1	148.6420	0.000	1	148.6420	0.000	1	139.4287	29.372	6	139.4287	29.372	6
893	658	658	0:SP3_SP3_SP3	O	Si[6]	Si[6]	4:4:	4:2:2:2:	4:2:2:2:	Si[6]-4:Si[6]-4:	C[5]-4:O[6]-2:O[6]-2:O-2:	C[5]-4:O[6]-2:O[6]-2:O-2:	O(Si[6]C[5]O[6]2)2	Si[6](C[5]C[5]2H)(O[6]Si[6])2(OSi[6])	Si[6](C[5]C[5]2H)(O[6]Si[6])2(OSi[6])	O(Si[6]C[5]O[6]2)2	Si[6](C[5]C[5]2H)(O[6]Si[6])2(OSi[6]){3|O<2>,4|C<4>,4|H<1>}	Si[6](C[5]C[5]2H)(O[6]Si[6])2(OSi[6]){3|O<2>,4|C<4>,4|H<1>}	136.0850	5.296	2	136.0850	28.050	2	136.0850	28.050	2	136.0850	28.050	2	139.4287	29.372	6	139.4287	29.372	6
893	658	880	0:SP3_SP3_SP3	O	Si[6]	Si	4:4:	4:4:4:2:	2:4:4:4:	Si[6]-4:Si-4:	C[6]-4:C[6]-4:Si-4:O-2:	O-2:C-4:C-4:C-4:	O(Si[6]C[6]2Si)(SiC3)	Si[6](C[6]C[6]SiC)(C[6]C[6]HH)(SiC3)(OSi)	Si(OSi[6])(CH3)3	O(Si[6]C[6]2Si)(SiC3)	Si[6](C[6]C[6]SiC)(C[6]C[6]HH)(SiC3)(OSi){2|C<3>,2|H<1>}	Si(OSi[6])(CH3)3	147.1170	0.000	1	147.1170	0.000	1	149.4673	4.846	3	149.2025	3.511	4	149.2025	3.511	4	149.2025	3.511	4
893	658	880	0:SP3_SP3_SP3	O	Si[6]	Si	4:4:	4:4:4:2:	2:4:4:4:	Si[6]-4:Si-4:	C[6]-4:C[6]-4:Si-4:O-2:	O-2:C-4:C-4:C-4:	O(Si[6]C[6]2Si)(SiC3)	Si[6](C[6]C[6]SiN)(C[6]C[6]HH)(SiC3)(OSi)	Si(OSi[6])(CH3)3	O(Si[6]C[6]2Si)(SiC3)	Si[6](C[6]C[6]SiN)(C[6]C[6]HH)(SiC3)(OSi){1|C<3>,1|C<4>,2|H<1>}	Si(OSi[6])(CH3)3	150.6425	1.186	2	150.6425	1.406	2	149.4673	4.846	3	149.2025	3.511	4	149.2025	3.511	4	149.2025	3.511	4
893	658	880	0:SP3_SP3_SP3	O	Si[6]	Si	4:4:	4:4:4:2:	2:4:4:4:	Si[6]-4:Si-4:	Si[6]-4:Si[6]-4:C-4:O-2:	O-2:C-4:C-4:C-4:	O(Si[6]Si[6]2C)(SiC3)	Si[6](Si[6]Si[6]CC)2(CH3)(OSi)	Si(OSi[6])(CH3)3	O(Si[6]Si[6]2C)(SiC3)	Si[6](Si[6]Si[6]CC)2(CH3)(OSi){1|Si<4>,4|C<4>}	Si(OSi[6])(CH3)3	148.4080	0.000	1	148.4080	0.000	1	148.4080	0.000	1	149.2025	3.511	4	149.2025	3.511	4	149.2025	3.511	4
893	658	930	0:SP2_SP2_SP3	O	Si[6]	C	4:3:	3:3:2:1:	4:2:3:	Si[6]-4:C-3:	N[6]-3:N[6]-3:O-2:H-1:	C[5]-4:O-2:C-3:	O(Si[6]N[6]2H)(CC[5]C)	Si[6](N[6]C[6a]C[6])2(OC)(H)	C(C[5]C[5]2Fe)(OSi[6])(CHH)	O(Si[6]N[6]2H)(CC[5]C)	Si[6](N[6]C[6a]C[6])2(OC)(H){1|C<4>,6|C<3>}	C(C[5]C[5]2Fe)(OSi[6])(CHH)	125.5110	0.000	1	125.5110	0.000	1	125.5110	0.000	1	125.5110	0.000	1	120.9050	42.430	2	120.9050	42.430	2
893	658	930	0:SP2_SP2_SP3	O	Si[6]	C	4:3:	4:2:4:2:	2:2:1:	Si[6]-4:C-3:	C[6]-4:O[6]-2:C-4:O-2:	O-2:N-2:H-1:	O(Si[6]C[6]O[6]C)(CHN)	Si[6](C[6]N[6]HH)(O[6]C[6])(CH3)(OC)	C(OSi[6])(NN)(H)	O(Si[6]C[6]O[6]C)(CHN)	Si[6](C[6]N[6]HH)(O[6]C[6])(CH3)(OC){1|H<1>,1|N<2>,2|C<4>}	C(OSi[6])(NN)(H)	116.2990	0.000	1	116.2990	0.000	1	116.2990	0.000	1	116.2990	0.000	1	120.9050	42.430	2	120.9050	42.430	2
893	658	951	0:SP3_SP-NON_SP3	O	Si[6]	H	4:1:	3:3:2:1:	2:	Si[6]-4:H-1:	N[6]-3:N[6]-3:O-2:Se-1:	O-2:	O(Si[6]N[6]2Se)(H)	Si[6](N[6]C[6a]C[6])2(OH)(Se)	H(OSi[6])	O(Si[6]N[6]2Se)(H)	Si[6](N[6]C[6a]C[6])2(OH)(Se){2|C<4>,5|C<3>}	H(OSi[6])	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	113.7605	37.680	2	113.7605	37.680	2
893	658	951	0:SP3_SP-NON_SP3	O	Si[6]	H	4:1:	3:3:3:2:	2:	Si[6]-4:H-1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	O-2:	O(Si[6]C[6a]C[6]2)(H)	Si[6](C[6a]C[6a]2)(C[6]C[6]H)2(OH)	H(OSi[6])	O(Si[6]C[6a]C[6]2)(H)	Si[6](C[6a]C[6a]2)(C[6]C[6]H)2(OH){2|C<3>,2|H<1>,3|C<4>}	H(OSi[6])	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	109.4200	0.000	1	113.7605	37.680	2	113.7605	37.680	2
893	658	952	0:SP3_SP3_SP3	O	Si[6]	S	4:4:	3:3:4:2:	2:4:1:1:	Si[6]-4:S-4:	N[6]-3:N[6]-3:Si-4:O-2:	O-2:C-4:O-1:O-1:	O(Si[6]N[6]2Si)(SCOO)	Si[6](N[6]C[6a]C[6])2(SiC3)(OS)	S(OSi[6])(CF3)(O)2	O(Si[6]N[6]2Si)(SCOO)	Si[6](N[6]C[6a]C[6])2(SiC3)(OS){1|C<4>,6|C<3>}	S(OSi[6])(CF3)(O)2	141.4510	0.000	1	141.4510	0.000	1	141.4510	0.000	1	141.4510	0.000	1	141.4510	0.000	1	141.4510	0.000	1
893	679	679	0:SP3_SP3_SP3	O	B[5a,6]	B[5a,6]	4:4:	3:3:2:2:	3:3:2:2:	B[5a,6]-4:B[5a,6]-4:	N[5a,6]-3:N[6]-3:O[5a]-2:O-2:	N[5a,6]-3:N[6]-3:O[5a]-2:O-2:	O(B[5a,6]N[5a,6]O[5a]N[6])2	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6])	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6])	O(B[5a,6]N[5a,6]O[5a]N[6])2	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6]){2|C<4>,5|C<3>}	B[5a,6](N[5a,6]C[5a,6a]C[6])(N[6]C[6a]C[6])(O[5a]C[5a,6a])(OB[5a,6]){2|C<4>,5|C<3>}	131.9600	0.000	1	131.9600	0.000	1	131.9600	0.000	1	131.9600	0.000	1	131.9600	0.000	1	130.4690	4.112	3
893	679	679	0:SP3_SP3_SP3	O	B[5a]	B[5a]	4:4:	3:2:3:2:	3:2:3:2:	B[5a]-4:B[5a]-4:	N[5a,6]-3:O[5a]-2:C[6a]-3:O-2:	N[5a,6]-3:O[5a]-2:C[6a]-3:O-2:	O(B[5a]N[5a,6]C[6a]O[5a])2	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a])	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a])	O(B[5a]N[5a,6]C[6a]O[5a])2	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a]){1|H<1>,2|F<1>,5|C<3>}	B[5a](N[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(C[6a]C[6a]2)(OB[5a]){1|H<1>,2|F<1>,5|C<3>}	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	129.7235	4.889	2	130.4690	4.112	3
893	679	679	0:SP3_SP3_SP3	O	B[5a]	B[5a]	4:4:	3:3:4:2:	3:3:4:2:	B[5a]-4:B[5a]-4:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:O-2:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:O-2:	O(B[5a]N[5a,6a]2C[5])2	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a])	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a])	O(B[5a]N[5a,6a]2C[5])2	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a]){2|C<4>,4|C<3>,4|H<1>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(OB[5a]){2|C<4>,4|C<3>,4|H<1>}	131.2870	0.000	1	131.2870	0.000	1	131.2870	0.000	1	131.2870	0.000	1	129.7235	4.889	2	130.4690	4.112	3
893	679	951	0:SP3_SP-NON_SP3	O	B[5,6a]	H	4:1:	3:3:3:2:	2:	B[5,6a]-4:H-1:	C[6a,6a]-3:N[5,6]-3:N[5,6a]-3:O-2:	O-2:	O(B[5,6a]C[6a,6a]N[5,6a]N[5,6])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6]C[5,6]C[6])(N[5,6a]N[6a]C[5])(OH)	H(OB[5,6a])	O(B[5,6a]C[6a,6a]N[5,6a]N[5,6])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6]C[5,6]C[6])(N[5,6a]N[6a]C[5])(OH){1|O<1>,2|H<1>,5|C<3>}	H(OB[5,6a])	112.3930	0.000	1	112.3930	0.000	1	112.3930	0.000	1	112.3930	0.000	1	111.3256	4.921	5	112.1455	7.970	6
893	679	951	0:SP3_SP-NON_SP3	O	B[5,6a]	H	4:1:	3:3:4:2:	2:	B[5,6a]-4:H-1:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	O-2:	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]CC)(OH)	H(OB[5,6a])	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]CC)(OH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(OB[5,6a])	108.4450	0.000	1	108.4450	0.000	1	111.0588	6.086	4	111.0588	6.086	4	111.3256	4.921	5	112.1455	7.970	6
893	679	951	0:SP3_SP-NON_SP3	O	B[5,6a]	H	4:1:	3:3:4:2:	2:	B[5,6a]-4:H-1:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	O-2:	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH)	H(OB[5,6a])	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(OB[5,6a])	112.9320	0.000	1	111.9300	4.575	3	111.0588	6.086	4	111.0588	6.086	4	111.3256	4.921	5	112.1455	7.970	6
893	679	951	0:SP3_SP-NON_SP3	O	B[5,6a]	H	4:1:	3:3:4:2:	2:	B[5,6a]-4:H-1:	C[6a,6a]-3:N[5,6a]-3:N[5]-4:O-2:	O-2:	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH)	H(OB[5,6a])	O(B[5,6a]C[6a,6a]N[5,6a]N[5])(H)	B[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[6a]C[5])(N[5]C[5]HH)(OH){1|O<1>,3|C<3>,3|H<1>}	H(OB[5,6a])	111.4290	2.765	2	111.9300	4.575	3	111.0588	6.086	4	111.0588	6.086	4	111.3256	4.921	5	112.1455	7.970	6
893	679	951	0:SP3_SP-NON_SP3	O	B[5a]	H	4:1:	2:2:3:2:	2:	B[5a]-4:H-1:	O[5a]-2:O[5a]-2:C[6a]-3:O-2:	O-2:	O(B[5a]C[6a]O[5a]2)(H)	B[5a](O[5a]C[5a,6a])2(C[6a]C[6a]2)(OH)	H(OB[5a])	O(B[5a]C[6a]O[5a]2)(H)	B[5a](O[5a]C[5a,6a])2(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	H(OB[5a])	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	112.1455	7.970	6
893	679	992	0:SP3_SP3_SP3	O	B[5a]	P	4:4:	2:2:2:2:	2:2:4:4:	B[5a]-4:P-4:	O[5a]-2:O[5a]-2:O-2:O-2:	O-2:O-2:C-4:C-4:	O(B[5a]O[5a]2O)(PCCO)	B[5a](O[5a]C[5a,6a])2(OP)2	P(OB[5a])2(CC3)2	O(B[5a]O[5a]2O)(PCCO)	B[5a](O[5a]C[5a,6a])2(OP)2{2|C<3>}	P(OB[5a])2(CC3)2	150.5215	3.979	2	150.5215	15.832	2	150.5215	15.832	2	150.5215	15.832	2	150.5215	15.832	2	150.5215	15.832	2
893	686	880	0:SP3_SP3_SPD5	O	Ge[4,5]	Si	5:4:	2:2:3:3:2:	2:4:4:4:	Ge[4,5]-5:Si-4:	O[4]-2:O[4]-2:N[5]-3:N[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(Ge[4,5]N[5]2O[4]2)(SiC3)	Ge[4,5](O[4]Ge[4,5])2(N[5]C[5]C)2(OSi)	Si(OGe[4,5])(CH3)3	O(Ge[4,5]N[5]2O[4]2)(SiC3)	Ge[4,5](O[4]Ge[4,5])2(N[5]C[5]C)2(OSi){1|O<2>,2|C<3>,2|N<3>}	Si(OGe[4,5])(CH3)3	139.4280	0.000	1	139.4280	0.000	1	139.4280	0.000	1	139.4280	0.000	1	139.4280	0.000	1	139.4280	0.000	1
893	710	930	0:SP2_SP-NON_SP2	O	Ga	C	3:1:	2:	3:2:1:	C-3:Ga-1:	O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(Ga)	Ga(OC)	C(C[6a]C[6a]2)(OGa)(O)	O(CC[6a]O)(Ga)	Ga(OC)	C(C[6a]C[6a]2)(OGa)(O)	104.5380	0.000	2	104.5380	0.000	2	104.5380	0.000	2	104.5380	0.000	2	104.5380	0.000	2	104.5380	0.000	2
893	722	818	0:SP2_SP2_SPD5	O	Si[4,4]	C[5]	3:5:	3:2:3:3:2:	6:3:2:	C[5]-3:Si[4,4]-5:	C[4,5]-3:O[4]-2:N[4]-3:N[4]-3:O-2:	C[5x3,6x5,20x6]-6:C[4,5]-3:O-2:	O(C[5]C[5x3,6x5,20x6]C[4,5])(Si[4,4]C[4,5]N[4]2O[4])	Si[4,4](C[4,5]Si[4,4,5]C[5])(O[4]Si[4,4,5])(N[4]C[4]C)2(OC[5])	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[4,5]Si[4,4,5]Si[4,4])(OSi[4,4])	O(C[5]C[5x3,6x5,20x6]C[4,5])(Si[4,4]C[4,5]N[4]2O[4])	Si[4,4](C[4,5]Si[4,4,5]C[5])(O[4]Si[4,4,5])(N[4]C[4]C)2(OC[5]){1|C<3>,1|O<2>,2|C<6>,2|N<3>}	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[4,5]Si[4,4,5]Si[4,4])(OSi[4,4]){2|O<2>,4|H<1>,4|N<3>,5|B<6>}	131.3810	0.045	2	131.3810	0.002	2	131.3810	0.002	2	131.3810	0.002	2	131.3810	0.002	2	131.3810	0.002	2
893	722	930	0:SP2_SP2_SPD5	O	Si[4]	C	5:3:	3:3:3:2:1:	3:2:3:	Si[4]-5:C-3:	N[4]-3:N[4]-3:N-3:O-2:F-1:	C[6a]-3:O-2:C-3:	O(Si[4]N[4]2FN)(CC[6a]C)	Si[4](N[4]C[4]C)2(NSi2)(OC)(F)	C(C[6a]C[6a]2)(OSi[4])(CFF)	O(Si[4]N[4]2FN)(CC[6a]C)	Si[4](N[4]C[4]C)2(NSi2)(OC)(F){1|C<3>}	C(C[6a]C[6a]2)(OSi[4])(CFF)	133.2640	0.000	1	133.2640	0.000	1	133.2640	0.000	1	133.2640	0.000	1	133.2640	0.000	1	133.2640	0.000	1
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a]){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	125.6795	0.054	2	125.6795	0.003	2	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	121.8465	1.527	6	121.8465	2.332	6	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	120.7565	1.051	2	120.7565	1.106	2	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	121.6280	0.059	2	121.6280	0.004	2	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<3>}	123.1830	0.000	1	120.4510	3.422	4	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	727	0:SP2_SP2_SP2	O	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	119.5403	0.396	3	120.4510	3.422	4	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16	121.8132	4.178	16
893	727	880	0:SP2_SP2_SP3	O	C[5a]	Si	3:4:	3:3:2:	2:4:4:4:	C[5a]-3:Si-4:	C[5a]-3:C[5a]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5a]C[5a]2)(SiC3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi)	Si(OC[5a])(CCCH)3	O(C[5a]C[5a]2)(SiC3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi){1|C<3>,1|C<4>}	Si(OC[5a])(CCCH)3	133.8395	1.266	2	133.8395	1.604	2	133.8395	1.604	2	133.8395	1.604	2	133.8395	1.604	2	133.8395	1.604	2
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	2:2:2:	3:2:1:	C[5a]-3:C-3:	N[5a]-2:S[5a]-2:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]N[5a]S[5a])(CC[6a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]N[5a]S[5a])(CC[6a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	129.7090	0.000	1	129.7090	0.000	1	129.7090	0.000	1	129.7090	0.000	1	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	2:2:2:	3:3:2:	C[5a]-3:C-3:	N[5a]-2:S[5a]-2:O-2:	C[5]-3:C[6a]-3:O-2:	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC){2|C<3>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	119.4700	0.000	1	119.4700	0.000	1	119.4700	0.000	1	119.4700	0.000	1	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:2:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:N[5a]-2:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	C(OC[5a])(CCHH)(O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<3>}	C(OC[5a])(CCHH)(O)	121.8150	0.000	1	121.8150	0.000	1	118.5883	8.006	3	119.9643	5.524	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:2:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:N[5a]-2:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC){1|N<3>}	C(OC[5a])(CH3)(O)	116.9750	0.628	2	116.9750	0.394	2	118.5883	8.006	3	119.9643	5.524	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:2:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:S[5a]-2:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC){2|C<4>}	C(OC[5a])(CH3)(O)	121.3403	0.353	3	121.3403	0.125	3	121.3403	0.125	3	119.9643	5.524	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:2:1:	C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	O-2:O-2:O-1:	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C(OC[5a])(OC[6a])(O)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	C(OC[5a])(OC[6a])(O)	115.6480	0.000	2	115.8680	0.065	4	115.8680	0.065	4	116.1172	1.457	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:2:1:	C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	O-2:O-2:O-1:	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C(OC[5a])(OC[6a])(O)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	C(OC[5a])(OC[6a])(O)	116.0880	0.000	2	115.8680	0.065	4	115.8680	0.065	4	116.1172	1.457	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:2:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	O-2:O-2:O-1:	O(C[5a]C[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C(OC[5a])(OC)(O)	O(C[5a]C[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	C(OC[5a])(OC)(O)	116.6155	2.519	2	116.6155	6.347	2	116.6155	6.347	2	116.1172	1.457	6	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:3:1:	C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:O-2:	O-2:C-3:H-1:	O(C[5a]N[5a,6a]C[5a])(CCH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C(OC[5a])(CCH)(H)	O(C[5a]N[5a,6a]C[5a])(CCH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C(OC[5a])(CCH)(H)	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a,6]C[5a])(CCO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a,6]C[5a])(CCO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C(OC[5a])(CH3)(O)	119.4520	0.000	1	119.4520	0.000	1	119.4520	0.000	1	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,5|C<3>}	C(OC[5a])(CH3)(O)	116.8240	0.000	1	116.8240	0.000	1	120.1600	9.663	5	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C(OC[5a])(CCHH)(O)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){2|C<3>,2|H<1>}	C(OC[5a])(CCHH)(O)	124.9360	0.000	1	124.9360	0.000	1	120.1600	9.663	5	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C(OC[5a])(CH3)(O)	118.0460	0.000	1	118.0460	0.000	1	120.1600	9.663	5	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C(OC[5a])(CH3)(O)	120.4970	0.126	2	120.4970	0.016	2	120.1600	9.663	5	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(OC[5a])(CH3)(O)	120.0525	0.200	2	120.0525	0.040	2	119.3187	0.990	4	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[6a]N[5a])2(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[6a]N[5a])2(OC){1|H<1>,4|C<3>}	C(OC[5a])(CH3)(O)	118.5850	0.881	2	118.5850	0.776	2	119.3187	0.990	4	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	O-2:C-4:H-1:	O(C[5a]C[5a]N[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	C(OC[5a])(CH3)(H)	O(C[5a]C[5a]N[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C(OC[5a])(CH3)(H)	118.0685	1.537	2	118.0685	2.361	2	118.0685	2.361	2	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C(OC[5a])(CH3)(O)	115.5973	0.285	3	115.5973	0.081	3	115.8512	0.640	6	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC){1|C<4>,1|N<3>,4|C<3>}	C(OC[5a])(CH3)(O)	115.4455	0.207	2	115.4455	0.043	2	115.8512	0.640	6	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	2:4:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	O-2:C-4:O-1:	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC)	C(OC[5a])(CH3)(O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC){1|H<1>,2|C<4>,3|C<3>}	C(OC[5a])(CH3)(O)	117.4240	0.000	1	117.4240	0.000	1	115.8512	0.640	6	118.2651	6.237	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC){1|Ni<4>,1|N<3>,4|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	118.1225	1.350	4	118.1225	1.824	4	118.2160	0.797	9	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	118.7300	0.424	2	118.7300	0.180	2	118.2160	0.797	9	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	118.1220	0.000	1	118.1220	0.000	1	118.2160	0.797	9	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	117.9360	0.000	2	117.9360	0.000	2	118.2160	0.797	9	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC){1|C<4>,1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	117.2490	1.220	3	117.2490	1.489	3	119.2764	3.351	8	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	120.5387	0.419	3	120.4928	0.187	5	119.2764	3.351	8	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:1:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C(C[6a]C[6a]2)(OC[5a])(O)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	C(C[6a]C[6a]2)(OC[5a])(O)	120.4240	0.617	2	120.4928	0.187	5	119.2764	3.351	8	118.5378	2.600	18	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:3:	C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:C-3:	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C(C[6a]C[6a]2)(OC[5a])(CHH)	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OC[5a])(CHH)	119.1120	0.000	1	119.1120	0.000	1	119.1120	0.000	1	119.3245	0.090	2	118.5435	7.060	53	118.5435	7.060	53
893	727	930	0:SP2_SP2_SP2	O	C[5a]	C	3:3:	3:3:2:	3:2:3:	C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:C-3:	O(C[5a]C[5a]N[5a])(CC[6a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C(C[6a]C[6a]2)(OC[5a])(CCH)	O(C[5a]C[5a]N[5a])(CC[6a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(OC[5a])(CCH)	119.5370	0.000	1	119.5370	0.000	1	119.5370	0.000	1	119.3245	0.090	2	118.5435	7.060	53	118.5435	7.060	53
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a,6]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH){1|C<3>,2|C<4>,2|H<1>}	H(OC[5a])	109.4790	0.001	2	109.4790	0.000	2	110.2968	10.125	5	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a,6]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH){2|C<4>,2|H<1>}	H(OC[5a])	110.8420	4.374	3	110.8420	19.136	3	110.2968	10.125	5	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH){1|H<1>,3|C<3>}	H(OC[5a])	109.4445	0.049	2	109.4445	0.002	2	109.9382	0.897	4	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH){2|C<3>,2|H<1>}	H(OC[5a])	109.5060	0.000	1	109.5060	0.000	1	109.9382	0.897	4	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH){1|C<3>,1|N<3>,1|O<1>}	H(OC[5a])	111.3580	0.000	1	111.3580	0.000	1	109.9382	0.897	4	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH){1|C<3>,1|C<4>}	H(OC[5a])	108.4920	0.000	1	108.4920	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(OC[5a])	114.4370	0.000	1	114.4370	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	H(OC[5a])	110.7883	4.232	3	110.4610	12.367	4	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(OC[5a])	109.4790	0.000	1	110.4610	12.367	4	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	H(OC[5a])	110.3380	0.000	1	109.6108	0.166	5	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(OC[5a])	109.4133	0.031	3	109.6108	0.166	5	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){2|C<3>}	H(OC[5a])	109.4760	0.000	1	109.6108	0.166	5	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(OC[5a])	107.8340	0.000	1	107.8340	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(OC[5a])	107.2230	0.000	1	107.2230	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(OC[5a])	110.0530	0.000	1	110.0530	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH){3|C<3>}	H(OC[5a])	110.1930	0.000	1	110.1930	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH){1|H<1>}	H(OC[5a])	119.4840	0.000	1	119.4840	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<3>}	H(OC[5a])	108.9470	0.000	1	109.2115	0.140	2	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<4>}	H(OC[5a])	109.4760	0.000	1	109.2115	0.140	2	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH){1|C<3>}	H(OC[5a])	109.4400	0.000	1	109.4400	0.000	1	110.2883	9.102	19	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:2:2:	2:	C[5a]-3:H-1:	N[5a]-3:N[5a]-2:O-2:	O-2:	O(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH)	H(OC[5a])	O(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH){1|C<4>,2|C<3>}	H(OC[5a])	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	110.2116	7.432	29	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH)	H(OC[5a])	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	H(OC[5a])	109.4740	0.000	1	109.4740	0.000	1	109.4740	0.000	1	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:C[5,5a]-3:O-2:	O-2:	O(C[5a]C[5a,6a]C[5,5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH)	H(OC[5a])	O(C[5a]C[5a,6a]C[5,5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH){1|Cl<1>,1|H<1>,4|C<3>}	H(OC[5a])	123.9390	0.000	1	123.9390	0.000	1	123.9390	0.000	1	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH){1|H<1>,2|C<3>}	H(OC[5a])	102.7162	1.924	6	102.7162	3.702	6	105.1508	15.088	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH)	H(OC[5a])	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH){1|H<1>,2|C<3>}	H(OC[5a])	113.1250	0.000	1	113.1250	0.000	1	105.1508	15.088	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[5a])	109.4610	0.000	1	106.0984	12.034	7	105.1508	15.088	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	H(OC[5a])	105.5380	3.435	6	106.0984	12.034	7	105.1508	15.088	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH){2|H<1>}	H(OC[5a])	112.0270	0.000	1	112.0270	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH){2|C<3>}	H(OC[5a])	110.6460	0.000	1	110.6460	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH){1|C<3>}	H(OC[5a])	109.5165	0.042	2	109.5165	0.002	2	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH){1|C<2>}	H(OC[5a])	106.7840	0.000	1	106.7840	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH){1|C<3>,1|H<1>}	H(OC[5a])	109.4615	1.356	2	109.4615	1.837	2	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH){1|C<3>}	H(OC[5a])	107.3085	2.521	4	107.3085	6.357	4	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH){1|C<4>,1|H<1>,3|C<3>}	H(OC[5a])	109.5250	0.000	1	109.5250	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])2(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])2(OH){1|H<1>,4|C<3>}	H(OC[5a])	109.4860	0.000	1	109.4860	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH){3|C<3>}	H(OC[5a])	111.5610	0.000	1	111.5610	0.000	1	109.0871	4.389	14	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH){1|C<3>}	H(OC[5a])	112.5950	0.000	1	112.5950	0.000	1	109.9044	1.429	7	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){1|C<3>,1|C<4>,1|N<2>}	H(OC[5a])	109.4460	0.003	2	109.3643	0.020	3	109.9044	1.429	7	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){3|C<3>}	H(OC[5a])	109.2010	0.000	1	109.3643	0.020	3	109.9044	1.429	7	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH){1|C<3>}	H(OC[5a])	109.7090	0.000	1	109.7090	0.000	1	109.9044	1.429	7	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH){1|C<4>}	H(OC[5a])	109.4670	0.016	2	109.4670	0.000	2	109.9044	1.429	7	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O-2:	O-2:	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH)	H(OC[5a])	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH){1|C<4>,2|C<3>,2|H<1>}	H(OC[5a])	114.6310	0.000	1	114.6310	0.000	1	113.9845	0.836	2	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O-2:	O-2:	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH)	H(OC[5a])	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH){1|H<1>,2|C<3>}	H(OC[5a])	113.3380	0.000	1	113.3380	0.000	1	113.9845	0.836	2	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	H(OC[5a])	106.8590	4.560	24	108.1330	22.770	32	108.2123	19.668	38	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	H(OC[5a])	111.9549	3.203	8	108.1330	22.770	32	108.2123	19.668	38	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|C<4>,2|C<3>}	H(OC[5a])	109.4728	0.043	4	108.6353	4.112	6	108.2123	19.668	38	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|N<2>,2|C<3>}	H(OC[5a])	104.4970	0.000	1	108.6353	4.112	6	108.2123	19.668	38	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	951	0:SP2_SP-NON_SP2	O	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	O-2:	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(OC[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){3|C<3>}	H(OC[5a])	109.4240	0.000	1	108.6353	4.112	6	108.2123	19.668	38	108.3391	19.298	77	108.8514	16.653	106	108.8514	16.653	106
893	727	952	0:SP2_SP2_SP3	O	C[5a]	S	3:4:	3:2:2:	2:4:1:1:	C[5a]-3:S-4:	C[5a]-3:N[5a]-2:O-2:	O-2:C-4:O-1:O-1:	O(C[5a]C[5a]N[5a])(SCOO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS)	S(OC[5a])(CF3)(O)2	O(C[5a]C[5a]N[5a])(SCOO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS){1|C<3>}	S(OC[5a])(CF3)(O)2	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	118.1015	8.698	4	118.1015	8.698	4
893	727	952	0:SP2_SP2_SP3	O	C[5a]	S	3:4:	3:2:2:	3:2:1:1:	C[5a]-3:S-4:	C[5a]-3:N[5a]-2:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS)	S(C[6a]C[6a]2)(OC[5a])(O)2	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS){1|C<4>,1|S<4>}	S(C[6a]C[6a]2)(OC[5a])(O)2	120.8350	0.000	1	120.8350	0.000	1	120.8350	0.000	1	120.8350	0.000	1	118.1015	8.698	4	118.1015	8.698	4
893	727	952	0:SP2_SP2_SP3	O	C[5a]	S	3:4:	3:3:2:	3:2:1:1:	C[5a]-3:S-4:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS)	S(C[6a]C[6a]2)(OC[5a])(O)2	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(OC[5a])(O)2	114.1530	0.000	1	114.1530	0.000	1	115.8955	6.073	2	115.8955	6.073	2	118.1015	8.698	4	118.1015	8.698	4
893	727	952	0:SP2_SP2_SP3	O	C[5a]	S	3:4:	3:3:2:	3:2:1:1:	C[5a]-3:S-4:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS)	S(C[6a]C[6a]2)(OC[5a])(O)2	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS){3|C<3>}	S(C[6a]C[6a]2)(OC[5a])(O)2	117.6380	0.000	1	117.6380	0.000	1	115.8955	6.073	2	115.8955	6.073	2	118.1015	8.698	4	118.1015	8.698	4
893	727	992	0:SP2_SP2_SP3	O	C[5a]	P	3:4:	3:3:2:	2:2:2:1:	C[5a]-3:P-4:	C[5a,6a]-3:C[5a,6a]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[5a]C[5a,6a]2)(PO3)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP)	P(OC[5a])(OC)2(O)	O(C[5a]C[5a,6a]2)(PO3)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP){1|H<1>,5|C<3>}	P(OC[5a])(OC)2(O)	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1
893	730	730	0:SP3_SP2_SP2	O	As	As	3:3:	3:2:2:	3:2:2:	As-3:As-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(AsC[6a]O)2	As(C[6a]C[6a]2)(OAs)2	As(C[6a]C[6a]2)(OAs)2	O(AsC[6a]O)2	As(C[6a]C[6a]2)(OAs)2	As(C[6a]C[6a]2)(OAs)2	121.2600	2.534	4	121.2600	6.422	4	121.2600	6.422	4	121.2600	6.422	4	121.2600	6.422	4	121.2600	6.422	4
893	730	880	0:SP3_SP3_SP3	O	As	Si	4:3:	2:2:2:	3:3:2:2:	Si-4:As-3:	O-2:O-2:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(SiC[6a]2O)(AsOO)	As(OSi)3	Si(C[6a]C[6a]2)2(OAs)2	O(SiC[6a]2O)(AsOO)	As(OSi)3	Si(C[6a]C[6a]2)2(OAs)2	139.0477	1.443	6	139.0477	2.083	6	139.0477	2.083	6	139.0477	2.083	6	139.8326	15.958	9	139.8326	15.958	9
893	730	880	0:SP3_SP3_SP3	O	As	Si	4:3:	2:2:2:	3:3:3:2:	Si-4:As-3:	O-2:O-2:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O(SiC[6a]3)(AsOO)	As(OSi)3	Si(C[6a]C[6a]2)3(OAs)	O(SiC[6a]3)(AsOO)	As(OSi)3	Si(C[6a]C[6a]2)3(OAs)	141.4023	7.286	3	141.4023	53.080	3	141.4023	53.080	3	141.4023	53.080	3	139.8326	15.958	9	139.8326	15.958	9
893	742	952	0:SP3_SP3_SP3	O	B[4]	S	4:4:	4:4:4:2:	2:4:1:1:	B[4]-4:S-4:	P[4]-4:P[4]-4:C-4:O-2:	O-2:C-4:O-1:O-1:	O(B[4]P[4]2C)(SCOO)	B[4](P[4]B[4]CC)2(CCHH)(OS)	S(OB[4])(CF3)(O)2	O(B[4]P[4]2C)(SCOO)	B[4](P[4]B[4]CC)2(CCHH)(OS){1|C<4>,1|H<1>}	S(OB[4])(CF3)(O)2	130.3100	0.000	1	130.3100	0.000	1	130.3100	0.000	1	130.3100	0.000	1	130.3100	0.000	1	130.3100	0.000	1
893	762	762	0:SP2_SP2_SP2	O	C[6]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6]-3:	N[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:O-2:	O(C[6]C[6]N[6])2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OC[6])	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OC[6])	O(C[6]C[6]N[6])2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OC[6]){1|H<1>,2|C<3>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OC[6]){1|H<1>,2|C<3>}	128.3450	0.000	1	128.3450	0.000	1	128.3450	0.000	1	128.3450	0.000	1	128.3450	0.000	1	128.3450	0.000	1
893	762	849	0:SP2_SP2_SP3	O	C[6]	P[6]	3:4:	3:3:2:	3:2:2:2:	C[6]-3:P[6]-4:	N[6]-3:C[6]-3:O-2:	N[6]-3:N[6]-2:O-2:O-2:	O(C[6]C[6]N[6])(P[6]N[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OP[6])	P[6](N[6]P[6]Cu)(N[6]P[6])(OC[6a])(OC[6])	O(C[6]C[6]N[6])(P[6]N[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OP[6]){1|C<3>,1|C<4>,1|H<1>}	P[6](N[6]P[6]Cu)(N[6]P[6])(OC[6a])(OC[6]){1|N<2>,4|O<2>}	127.4445	1.224	2	125.5765	6.463	4	125.5765	6.463	4	125.5765	6.463	4	124.3738	4.968	8	124.3738	4.968	8
893	762	849	0:SP2_SP2_SP3	O	C[6]	P[6]	3:4:	3:3:2:	3:2:2:2:	C[6]-3:P[6]-4:	N[6]-3:C[6]-3:O-2:	N[6]-3:N[6]-2:O-2:O-2:	O(C[6]C[6]N[6])(P[6]N[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OP[6])	P[6](N[6]P[6]Cu)(N[6]P[6])(OC[6a])(OC[6])	O(C[6]C[6]N[6])(P[6]N[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OP[6]){1|C<3>,2|H<1>}	P[6](N[6]P[6]Cu)(N[6]P[6])(OC[6a])(OC[6]){1|N<2>,4|O<2>}	123.7085	1.983	2	125.5765	6.463	4	125.5765	6.463	4	125.5765	6.463	4	124.3738	4.968	8	124.3738	4.968	8
893	762	849	0:SP2_SP2_SP3	O	C[6]	P[6]	4:3:	3:3:2:	2:2:2:2:	P[6]-4:C[6]-3:	C[6]-3:C[6]-3:O-2:	N[6]-2:N[6]-2:O-2:O-2:	O(P[6]N[6]2O)(C[6]C[6]2)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OP[6])	P[6](N[6]P[6])2(OC[6])2	O(P[6]N[6]2O)(C[6]C[6]2)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OP[6]){1|Re<6>,1|H<1>,1|N<3>,2|C<3>}	P[6](N[6]P[6])2(OC[6])2{1|N<2>,4|O<2>}	122.8735	0.364	2	122.8735	0.133	2	122.8735	0.133	2	122.8735	0.133	2	124.3738	4.968	8	124.3738	4.968	8
893	762	849	0:SP2_SP2_SP3	O	C[6]	P[6]	4:3:	3:3:2:	3:3:2:1:	P[6]-4:C[6]-3:	C[6]-3:C[6]-3:O-2:	C[6]-3:N[6]-3:O-2:O-1:	O(P[6]C[6]N[6]O)(C[6]C[6]2)	C[6](C[6]C[6]H)2(OP[6])	P[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(OC[6])(O)	O(P[6]C[6]N[6]O)(C[6]C[6]2)	C[6](C[6]C[6]H)2(OP[6]){1|C<3>,1|H<1>}	P[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(OC[6])(O){1|H<1>,4|C<3>}	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	123.4685	3.326	2	124.3738	4.968	8	124.3738	4.968	8
893	762	849	0:SP2_SP2_SP3	O	C[6]	P[6]	4:3:	3:3:2:	3:3:2:1:	P[6]-4:C[6]-3:	C[6]-3:C[6]-3:O-2:	N[6]-3:N[6]-3:O-2:S-1:	O(P[6]N[6]2S)(C[6]C[6]2)	C[6](C[6]C[6]C)2(OP[6])	P[6](N[6]P[6]C)2(OC[6])(S)	O(P[6]N[6]2S)(C[6]C[6]2)	C[6](C[6]C[6]C)2(OP[6]){1|C<3>,1|H<1>}	P[6](N[6]P[6]C)2(OC[6])(S){1|N<3>,2|O<2>,2|S<1>}	124.7580	0.000	1	124.7580	0.000	1	124.7580	0.000	1	123.4685	3.326	2	124.3738	4.968	8	124.3738	4.968	8
893	762	876	0:SP2_SP-NON_SP2	O	C[6,6]	H	3:2:	3:4:2:	2:2:	C[6,6]-3:H-2:	C[6,6]-3:C[3x6]-4:O-2:	O-2:O-2:	O(C[6,6]C[3x6]C[6,6])(HO)	C[6,6](C[6,6]C[3x6]C[6,6])(C[3x6]C[6,6]2H)(OH)	H(OC[6,6])2	O(C[6,6]C[3x6]C[6,6])(HO)	C[6,6](C[6,6]C[3x6]C[6,6])(C[3x6]C[6,6]2H)(OH){1|C<3>,3|C<4>,5|H<1>}	H(OC[6,6])2	107.6900	0.160	2	107.6900	0.026	2	107.6900	0.026	2	107.6900	0.026	2	107.6900	0.026	2	108.4273	1.644	3
893	762	876	0:SP2_SP-NON_SP2	O	C[6]	H	3:2:	3:3:2:	2:2:	C[6]-3:H-2:	C[6,6a]-3:C[6,6]-3:O-2:	O-2:O-2:	O(C[6]C[6,6a]C[6,6])(HO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH)	H(OC[6])(OC)	O(C[6]C[6,6a]C[6,6])(HO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH){2|H<1>,2|O<2>,4|C<3>}	H(OC[6])(OC)	109.9020	0.000	1	109.9020	0.000	1	109.9020	0.000	1	109.9020	0.000	1	109.9020	0.000	1	108.4273	1.644	3
893	762	880	0:SP2_SP2_SP3	O	C[6,6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6,6]-3:Si-4:	C[3x6]-4:C[6,6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6,6]C[3x6]C[6,6])(SiC3)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(OSi)	Si(OC[6,6])(CC3)(CH3)2	O(C[6,6]C[3x6]C[6,6])(SiC3)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(OSi){2|C<3>,2|C<4>,3|H<1>}	Si(OC[6,6])(CC3)(CH3)2	122.7220	0.000	1	122.7220	0.000	1	130.0980	108.811	2	130.0980	108.811	2	130.0980	108.811	2	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6,6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6,6]-3:Si-4:	C[3x6]-4:C[6,6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6,6]C[3x6]C[6,6])(SiC3)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(OSi)	Si(OC[6,6])(CC3)(CH3)2	O(C[6,6]C[3x6]C[6,6])(SiC3)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(OSi){1|C<3>,2|C<2>,2|C<4>,2|H<1>}	Si(OC[6,6])(CC3)(CH3)2	137.4740	0.000	1	137.4740	0.000	1	130.0980	108.811	2	130.0980	108.811	2	130.0980	108.811	2	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6,6a]-3:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6,6a]C[6])(SiC3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OSi)	Si(OC[6])(CH3)3	O(C[6]C[6,6a]C[6])(SiC3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OSi){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	Si(OC[6])(CH3)3	130.1030	0.000	1	130.1030	0.000	1	130.1030	0.000	1	131.3882	18.135	5	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-3:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6]H)(C[6]C[6]O)(OSi)	Si(OC[6])(CH3)3	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6]H)(C[6]C[6]O)(OSi){1|C<3>,1|H<1>,1|O<1>}	Si(OC[6])(CH3)3	138.1300	0.000	1	138.1300	0.000	1	132.2550	69.031	2	131.3882	18.135	5	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-3:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]N[6]O[6])(C[6]N[6]O)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]N[6]O[6])(C[6]N[6]O)(OSi){1|C<3>,3|C<4>}	Si(OC[6])(CC3)(CH3)2	126.3800	0.000	1	126.3800	0.000	1	132.2550	69.031	2	131.3882	18.135	5	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:3:2:	2:4:4:4:	C[6]-3:Si-4:	N[5,6]-3:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]N[5,6]C[6])(SiC3)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]C)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]N[5,6]C[6])(SiC3)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]C)(OSi){1|O<1>,2|H<1>,3|C<4>}	Si(OC[6])(CC3)(CH3)2	131.1640	0.505	2	131.1640	0.255	2	131.1640	0.255	2	131.3882	18.135	5	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:4:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-3:C[6]-4:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OSi){1|C<3>,1|H<1>,1|N<3>,2|C<2>}	Si(OC[6])(CC3)(CH3)2	134.1790	0.076	2	134.1790	0.006	2	131.6855	15.416	4	131.6855	15.416	4	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:4:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-3:C[6]-4:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6a]H)(C[6]C[6]HH)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6a]H)(C[6]C[6]HH)(OSi){1|C<4>,1|H<1>,2|C<3>}	Si(OC[6])(CC3)(CH3)2	132.4610	0.000	1	132.4610	0.000	1	131.6855	15.416	4	131.6855	15.416	4	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	3:4:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-3:C[6]-4:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]N[5,6]C)(C[6]C[6]HH)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]N[5,6]C)(C[6]C[6]HH)(OSi){1|H<1>,1|N<3>,2|C<3>}	Si(OC[6])(CC3)(CH3)2	125.9230	0.000	1	125.9230	0.000	1	131.6855	15.416	4	131.6855	15.416	4	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6,6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6,6]C[6])(SiC3)	C[6](C[6,6]C[6,6]C[6]Cr)(C[6]C[6]C)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6,6]C[6])(SiC3)	C[6](C[6,6]C[6,6]C[6]Cr)(C[6]C[6]C)(OSi){1|C<3>,1|H<1>,3|C<4>}	Si(OC[6])(CC3)(CH3)2	131.3355	0.004	2	131.3355	0.000	2	131.3355	0.000	2	129.2483	4.677	7	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]C)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]C)(OSi){1|C<4>,2|C<3>,4|H<1>}	Si(OC[6])(CC3)(CH3)2	128.9005	1.865	2	128.9005	3.477	2	128.4134	3.966	5	129.2483	4.677	7	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(OSi)	Si(OC[6])(CCCH)3	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(OSi){1|C<3>,2|C<4>,2|H<1>}	Si(OC[6])(CCCH)3	129.1840	0.000	1	129.1840	0.000	1	128.4134	3.966	5	129.2483	4.677	7	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OSi){2|H<1>,3|C<4>}	Si(OC[6])(CC3)(CH3)2	125.3280	0.000	1	125.3280	0.000	1	128.4134	3.966	5	129.2483	4.677	7	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	3:4:	4:3:2:	2:4:4:4:	C[6]-3:Si-4:	C[6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SiC3)	C[6](C[6]O[6]HH)(C[6]C[6]C)(OSi)	Si(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SiC3)	C[6](C[6]O[6]HH)(C[6]C[6]C)(OSi){1|C<3>,1|H<1>,1|N<3>}	Si(OC[6])(CC3)(CH3)2	129.7540	0.000	1	129.7540	0.000	1	128.4134	3.966	5	129.2483	4.677	7	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	4:3:	4:3:2:	3:3:2:4:	Si-4:C[6]-3:	C[6]-4:C[6]-3:O-2:	C[6a]-3:C[6a]-3:O-2:C-4:	O(SiC[6a]2C)(C[6]C[6]2)	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(OSi)	Si(C[6a]C[6a]2)2(OC[6])(CC3)	O(SiC[6a]2C)(C[6]C[6]2)	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(OSi){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Si(C[6a]C[6a]2)2(OC[6])(CC3)	129.1460	0.000	1	129.1460	0.000	1	132.8305	27.151	2	132.8305	27.151	2	130.7823	11.998	18	130.7139	16.506	20
893	762	880	0:SP2_SP2_SP3	O	C[6]	Si	4:3:	4:3:2:	3:3:2:4:	Si-4:C[6]-3:	C[6]-4:C[6]-3:O-2:	C[6a]-3:C[6a]-3:O-2:C-4:	O(SiC[6a]2C)(C[6]C[6]2)	C[6](C[6]C[6]HO)(C[6]C[6]H)(OSi)	Si(C[6a]C[6a]2)2(OC[6])(CC3)	O(SiC[6a]2C)(C[6]C[6]2)	C[6](C[6]C[6]HO)(C[6]C[6]H)(OSi){1|C<4>,1|O<2>,3|H<1>}	Si(C[6a]C[6a]2)2(OC[6])(CC3)	136.5150	0.000	1	136.5150	0.000	1	132.8305	27.151	2	132.8305	27.151	2	130.7823	11.998	18	130.7139	16.506	20
893	762	899	0:SP2_SP-NON_SP2	O	C[6]	C	3:1:	2:2:2:	2:	C[6]-3:C-1:	C[6]-2:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(C)	C[6](C[6]C[6,6])(C[6]C[6])(OC)	C(OC[6])	O(C[6]C[6]2)(C)	C[6](C[6]C[6,6])(C[6]C[6])(OC){1|C<2>,1|C<3>}	C(OC[6])	117.2470	0.000	1	117.2470	0.000	1	117.5942	0.297	13	117.5942	0.297	13	117.7738	2.152	18	117.7738	2.152	18
893	762	899	0:SP2_SP-NON_SP2	O	C[6]	C	3:1:	2:2:2:	2:	C[6]-3:C-1:	C[6]-2:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(C)	C[6](C[6]C[6])2(OC)	C(OC[6])	O(C[6]C[6]2)(C)	C[6](C[6]C[6])2(OC){1|C<3>}	C(OC[6])	117.6232	0.558	12	117.6232	0.312	12	117.5942	0.297	13	117.5942	0.297	13	117.7738	2.152	18	117.7738	2.152	18
893	762	899	0:SP2_SP-NON_SP2	O	C[6]	C	3:1:	2:3:2:	2:	C[6]-3:C-1:	C[6]-2:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(C)	C[6](C[6]C[6,6a])(C[6]C[6]O)(OC)	C(OC[6])	O(C[6]C[6]2)(C)	C[6](C[6]C[6,6a])(C[6]C[6]O)(OC){2|C<3>}	C(OC[6])	116.8530	0.051	2	116.8530	0.003	2	116.8530	0.003	2	116.8530	0.003	2	117.7738	2.152	18	117.7738	2.152	18
893	762	899	0:SP2_SP-NON_SP2	O	C[6]	C	3:1:	3:2:2:	2:	C[6]-3:C-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(C)	C[6](C[6]C[6]N)(C[6]C[6])(OC)	C(OC[6])	O(C[6]C[6]2)(C)	C[6](C[6]C[6]N)(C[6]C[6])(OC){1|C<2>,1|O<2>}	C(OC[6])	117.1245	0.306	2	117.1245	0.094	2	117.1245	0.094	2	117.1245	0.094	2	117.7738	2.152	18	117.7738	2.152	18
893	762	899	0:SP2_SP-NON_SP2	O	C[6]	C	3:1:	3:3:2:	2:	C[6]-3:C-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(C)	C[6](C[6]C[6]C)(C[6]C[6]H)(OC)	C(OC[6])	O(C[6]C[6]2)(C)	C[6](C[6]C[6]C)(C[6]C[6]H)(OC){1|C<3>,1|H<1>,1|O<1>}	C(OC[6])	123.2490	0.000	1	123.2490	0.000	1	123.2490	0.000	1	123.2490	0.000	1	117.7738	2.152	18	117.7738	2.152	18
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:1:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:H-1:H-1:	O(C[6]C[6]2)(CHH)	C[6](C[6]C[6]H)2(OC)	C(OC[6])(H)2	O(C[6]C[6]2)(CHH)	C[6](C[6]C[6]H)2(OC){1|N<3>,2|C<3>}	C(OC[6])(H)2	102.6810	0.000	1	102.6810	0.000	1	102.6810	0.000	1	102.6810	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:3:1:	C[6]-3:C-3:	C[6,6a]-3:C[5,6]-3:O-2:	O-2:C-3:H-1:	O(C[6]C[6,6a]C[5,6])(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(OC)	C(OC[6])(CCH)(H)	O(C[6]C[6,6a]C[5,6])(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(OC){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(OC[6])(CCH)(H)	119.6840	0.000	1	119.6840	0.000	1	119.6840	0.000	1	118.3680	3.464	2	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:3:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:C-3:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]H)(C[6]N[6]H)(OC)	C(OC[6])(CCH)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]H)(C[6]N[6]H)(OC){1|Ir<6>,1|C<3>,1|H<1>}	C(OC[6])(CCH)(O)	117.0520	0.000	1	117.0520	0.000	1	117.0520	0.000	1	118.3680	3.464	2	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:3:3:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:N-3:C-3:	O(C[6]C[6]2)(CCN)	C[6](C[6]C[6]H)2(OC)	C(OC[6])(NFeO)(CNO)	O(C[6]C[6]2)(CCN)	C[6](C[6]C[6]H)2(OC){1|C<3>,1|H<1>}	C(OC[6])(NFeO)(CNO)	116.3385	2.248	2	116.3385	5.053	2	116.3385	5.053	2	116.3385	5.053	2	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OC){4|C<4>,4|H<1>}	C(OC[6])(CH3)(O)	114.8150	0.000	1	114.8150	0.000	1	114.8150	0.000	1	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6a]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C)(OC){1|H<1>,5|C<3>}	C(OC[6])(CH3)(O)	116.5530	0.966	2	116.5530	0.933	2	116.3946	1.888	7	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6a]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OC)	C(OC[6])(CC3)(O)	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OC){1|O<2>,2|H<1>,3|C<3>}	C(OC[6])(CC3)(O)	115.1160	0.000	1	115.1160	0.000	1	116.3946	1.888	7	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6a]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(OC[6])(CH3)(O)	119.1520	0.000	1	119.1520	0.000	1	116.3946	1.888	7	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6a]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]C)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6a]C[6])(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]C)(OC){1|C<4>,1|H<1>,2|C<3>}	C(OC[6])(CH3)(O)	115.7960	0.125	3	115.7960	0.016	3	116.3946	1.888	7	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(OC){1|H<1>,1|O<2>,3|C<4>}	C(OC[6])(CH3)(O)	114.2210	0.000	1	114.2210	0.000	1	116.2918	2.178	5	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OC){1|O<1>,2|C<3>}	C(OC[6])(CH3)(O)	116.8125	1.046	2	116.8125	1.094	2	116.2918	2.178	5	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]C)(C[6]C[6]H)(OC)	C(OC[6])(CC3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]C)(C[6]C[6]H)(OC){1|C<4>,1|O<1>,2|H<1>}	C(OC[6])(CC3)(O)	115.7440	0.000	1	115.7440	0.000	1	116.2918	2.178	5	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]H)(C[6]N[6]N)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]H)(C[6]N[6]N)(OC){1|H<1>,2|C<3>}	C(OC[6])(CH3)(O)	117.8690	0.000	1	117.8690	0.000	1	116.2918	2.178	5	116.2335	1.854	13	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	C[5]-3:O-2:O-1:	O(C[6]C[6]2)(CC[5]O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(OC)	C(C[5]C[5]2)(OC[6])(O)	O(C[6]C[6]2)(CC[5]O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(OC){1|O<1>,2|C<3>}	C(C[5]C[5]2)(OC[6])(O)	120.6670	0.000	1	120.6670	0.000	1	120.6670	0.000	1	117.6720	3.651	5	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OC){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(OC[6])(O)	118.1450	0.000	1	118.1450	0.000	1	116.9232	1.130	4	117.6720	3.651	5	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]H)(C[6]C[6]O)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]H)(C[6]C[6]O)(OC){1|C<4>,2|H<1>,2|O<2>}	C(C[6a]C[6a]2)(OC[6])(O)	115.6810	0.000	1	115.6810	0.000	1	116.9232	1.130	4	117.6720	3.651	5	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6a]C[6])(C[6]C[6]H)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6a]C[6])(C[6]C[6]H)(OC){1|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(OC[6])(O)	116.9335	0.596	2	116.9335	0.355	2	116.9232	1.130	4	117.6720	3.651	5	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	2:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-4:O-2:	O-2:O-2:O-1:	O(C[6]C[6]2)(COO)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OC)	C(OC[6])(OC)(O)	O(C[6]C[6]2)(COO)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OC){2|C<4>,3|H<1>}	C(OC[6])(OC)(O)	116.1730	0.000	1	116.1730	0.000	1	117.4650	3.339	2	117.4650	3.339	2	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	2:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-4:O-2:	O-2:O-2:O-1:	O(C[6]C[6]2)(COO)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(OC)	C(OC[6])(OC)(O)	O(C[6]C[6]2)(COO)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(OC){1|C<3>,1|C<4>,2|H<1>}	C(OC[6])(OC)(O)	118.7570	0.000	1	118.7570	0.000	1	117.4650	3.339	2	117.4650	3.339	2	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	2:4:1:	C[6]-3:C-3:	C[6,6]-3:C[6]-4:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(OC){1|C<3>,1|H<1>,1|S<4>,3|C<4>}	C(OC[6])(CH3)(O)	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	118.1428	3.367	4	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-4:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OC){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(OC[6])(CH3)(O)	118.7320	2.786	2	118.7320	7.762	2	118.5690	3.961	3	118.1428	3.367	4	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	2:4:1:	C[6]-3:C-3:	C[6]-3:C[6]-4:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(OC){1|C<3>,1|C<4>,2|H<1>}	C(OC[6])(CH3)(O)	118.2430	0.000	1	118.2430	0.000	1	118.5690	3.961	3	118.1428	3.367	4	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	3:4:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-4:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(OC){1|O<1>,2|C<3>,3|C<4>}	C(C[6a]C[6a]2)(OC[6])(O)	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:2:2:	2:3:1:	C[6]-3:C-3:	C[6,6]-4:N[6]-2:O-2:	O-2:C-3:H-1:	O(C[6]C[6,6]N[6])(CCH)	C[6](C[6,6]C[5,6,6]O[6]C)(N[6]C[6,6])(OC)	C(OC[6])(CCH)(H)	O(C[6]C[6,6]N[6])(CCH)	C[6](C[6,6]C[5,6,6]O[6]C)(N[6]C[6,6])(OC){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	C(OC[6])(CCH)(H)	115.1190	0.000	1	115.1190	0.000	1	115.1190	0.000	1	115.1190	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[5,6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[5,6]C[6])(CCO)	C[6](C[5,6]C[5,5]C[5]C[6])(C[6]C[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[5,6]C[6])(CCO)	C[6](C[5,6]C[5,5]C[5]C[6])(C[6]C[6]H)(OC){1|C<3>,1|H<1>,1|O<1>,2|O<2>,5|C<4>}	C(OC[6])(CH3)(O)	123.0205	1.446	2	123.0205	2.091	2	123.0205	2.091	2	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]H)(OC){1|Br<1>,2|C<3>,4|C<4>}	C(OC[6])(CH3)(O)	117.5950	0.000	1	117.8867	0.064	3	117.8867	0.064	3	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6,6]C[6])(CCO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]H)(OC){1|H<1>,2|C<3>,4|C<4>}	C(OC[6])(CH3)(O)	118.0325	0.022	2	117.8867	0.064	3	117.8867	0.064	3	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]H)(OC){1|C<4>,2|C<3>,2|H<1>}	C(OC[6])(CH3)(O)	118.0130	0.000	1	118.0130	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OC){1|C<3>,1|H<1>,3|C<4>}	C(OC[6])(CH3)(O)	117.4310	0.000	1	117.4310	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6a]CC)(C[6]O[6]H)(OC)	C(OC[6])(CC3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6,6a]CC)(C[6]O[6]H)(OC){2|C<3>}	C(OC[6])(CC3)(O)	117.7350	0.000	1	117.7350	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OC){1|N<3>,2|C<3>,2|H<1>}	C(OC[6])(CH3)(O)	116.0410	0.000	1	116.0410	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]HO)(C[6]O[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6]HO)(C[6]O[6]H)(OC){1|C<4>,1|H<1>,1|O<2>}	C(OC[6])(CH3)(O)	117.3100	0.000	1	117.3100	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]H)(OC)	C(OC[6])(CC3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]H)(OC){1|H<1>,1|N<3>,4|C<3>}	C(OC[6])(CC3)(O)	115.3960	0.000	1	115.3960	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	2:4:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	O-2:C-4:O-1:	O(C[6]C[6]2)(CCO)	C[6](C[6]O[6]CH)(C[6]C[6]H)(OC)	C(OC[6])(CH3)(O)	O(C[6]C[6]2)(CCO)	C[6](C[6]O[6]CH)(C[6]C[6]H)(OC){1|C<3>,1|C<4>,1|H<1>}	C(OC[6])(CH3)(O)	117.7990	0.000	1	117.7990	0.000	1	117.1036	0.984	7	118.2855	5.747	12	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]C[6])(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]C[6])(OC){2|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OC[6])(O)	117.0295	0.672	2	117.0295	0.452	2	118.8815	7.150	4	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OC){2|C<4>,2|H<1>,2|O<1>}	C(C[6a]C[6a]2)(OC[6])(O)	118.8260	0.000	1	118.8260	0.000	1	118.8815	7.150	4	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6,6]C[6])(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(OC){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(OC[6])(O)	122.6410	0.000	1	122.6410	0.000	1	118.8815	7.150	4	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]H)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]H)(OC){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(OC[6])(O)	117.9420	0.000	1	117.9420	0.000	1	117.7867	0.639	3	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OC){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(OC[6])(O)	118.4970	0.000	1	118.4970	0.000	1	117.7867	0.639	3	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]O[6]HN)(C[6]C[6]C)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]O[6]HN)(C[6]C[6]C)(OC){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(OC[6])(O)	116.9210	0.000	1	116.9210	0.000	1	117.7867	0.639	3	118.4123	4.130	7	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:3:2:	3:2:2:	C[6]-3:C-3:	C[6]-4:C[6]-3:O-2:	C-3:O-2:C-2:	O(C[6]C[6]2)(CCC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OC)	C(CC[6a]H)(OC[6])(CC)	O(C[6]C[6]2)(CCC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OC){1|O<1>,3|C<4>}	C(CC[6a]H)(OC[6])(CC)	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:4:2:	3:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:O-2:	C[6a]-3:O-2:O-1:	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)	C(C[6a]C[6a]2)(OC[6])(O)	O(C[6]C[6]2)(CC[6a]O)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC){1|C<4>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(OC[6])(O)	116.5740	0.000	1	116.5740	0.000	1	116.5740	0.000	1	116.5740	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	930	0:SP2_SP2_SP2	O	C[6]	C	3:3:	4:4:2:	4:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:O-2:	C[5,6]-4:O-2:O-1:	O(C[6]C[6]2)(CC[5,6]O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	O(C[6]C[6]2)(CC[5,6]O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	118.2770	0.000	1	118.2770	0.000	1	118.2770	0.000	1	118.2770	0.000	1	117.2413	7.977	53	117.2413	7.977	53
893	762	951	0:SP2_SP-NON_SP2	O	C[6,6]	H	3:1:	4:4:2:	2:	C[6,6]-3:H-1:	C[4x6]-4:C[6,6]-4:O-2:	O-2:	O(C[6,6]C[4x6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]C[6,6]2)(C[6,6]C[3x6]CO)(OH)	H(OC[6,6])	O(C[6,6]C[4x6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]C[6,6]2)(C[6,6]C[3x6]CO)(OH){3|C<3>,3|C<4>,3|H<1>}	H(OC[6,6])	109.4595	0.108	2	109.4595	0.012	2	109.4595	0.012	2	109.4595	0.012	2	109.4595	0.012	2	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	2:3:2:	2:	C[6]-3:H-1:	C[6]-2:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6])(C[6]C[6]O)(OH){1|C<3>,1|H<1>,1|S<2>}	H(OC[6])	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	112.2500	4.786	2	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	2:3:2:	2:	C[6]-3:H-1:	N[6]-2:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a])(C[6]N[6]C)(OH){1|Zn<6>,2|C<3>}	H(OC[6])	110.7030	0.000	1	110.7030	0.000	1	110.7030	0.000	1	112.2500	4.786	2	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[4a]C[6])(C[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[4a]C[6])(C[6]C[6])(OH){1|N<3>,1|O<2>,3|C<3>}	H(OC[6])	109.3770	0.000	1	109.3770	0.000	1	109.5255	2.080	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6])(OH){1|C<3>,2|H<1>}	H(OC[6])	109.4500	0.034	2	108.7717	1.381	3	109.5255	2.080	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6])(OH){1|O<1>,2|C<2>}	H(OC[6])	107.4150	0.000	1	108.7717	1.381	3	109.5255	2.080	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]C[6])(OH){1|C<3>,1|H<1>,1|S<3>}	H(OC[6])	109.5040	0.000	1	109.5040	0.000	1	109.5255	2.080	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]N[6]C)(C[6]N[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]N[6]C)(C[6]N[6])(OH){1|C<3>,1|C<4>}	H(OC[6])	111.9570	0.000	1	111.9570	0.000	1	109.5255	2.080	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-2:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH){1|C<4>,1|N<3>,1|S<2>}	H(OC[6])	113.2540	0.000	1	112.2245	11.347	4	111.1018	9.990	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-2:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH){1|C<4>,2|N<3>}	H(OC[6])	113.0305	4.970	2	112.2245	11.347	4	111.1018	9.990	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-2:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6])(OH){1|H<1>,1|N<3>,1|S<2>}	H(OC[6])	109.5830	0.000	1	112.2245	11.347	4	111.1018	9.990	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-2:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]N[6])(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]N[6])(OH){1|Ni<6>,1|C<3>,1|H<1>}	H(OC[6])	109.4830	0.000	1	109.4830	0.000	1	111.1018	9.990	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-2:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]S[6])(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]S[6])(OH){1|C<4>,1|O<2>,2|O<1>}	H(OC[6])	108.2300	0.000	1	108.2300	0.000	1	111.1018	9.990	6	110.3137	6.164	12	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[3x6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[3x6]C[6])(H)	C[6](C[3x6]C[4x6]C[6,6])(C[6]C[5,6,6]O)(OH)	H(OC[6])	O(C[6]C[3x6]C[6])(H)	C[6](C[3x6]C[4x6]C[6,6])(C[6]C[5,6,6]O)(OH){2|C<3>,6|C<4>}	H(OC[6])	109.4610	0.000	1	109.4610	0.000	1	109.4610	0.000	1	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6,6]C[6])(H)	C[6](C[5,6,6]C[5,6,6]2)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[5,6,6]C[6])(H)	C[6](C[5,6,6]C[5,6,6]2)(C[6]C[6]O)(OH){1|C<3>,1|O<2>,5|C<4>}	H(OC[6])	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[5,6]-3:O-2:	O-2:	O(C[6]C[5,6]2)(H)	C[6](C[5,6]C[5,6]S[5])2(OH)	H(OC[6])	O(C[6]C[5,6]2)(H)	C[6](C[5,6]C[5,6]S[5])2(OH){1|C<3>,2|N<2>,2|S<2>}	H(OC[6])	115.1770	0.000	1	115.1770	0.000	1	115.1770	0.000	1	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6,6]O)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6,6]O)(OH){1|N<4>,3|H<1>,4|C<4>}	H(OC[6])	109.4910	0.000	1	109.4910	0.000	1	110.1918	2.459	5	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]O)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]O)(OH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(OC[6])	109.4910	0.000	1	109.4910	0.000	1	110.1918	2.459	5	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]O)(OH){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	H(OC[6])	109.5100	0.000	1	109.5100	0.000	1	110.1918	2.459	5	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]C)(OH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(OC[6])	112.9970	0.000	1	112.9970	0.000	1	110.1918	2.459	5	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]O[6]O)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]O[6]O)(OH){2|H<1>,4|C<4>}	H(OC[6])	109.4700	0.000	1	109.4700	0.000	1	110.1918	2.459	5	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[5a,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[5a,6]C[6])(H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[5a,6]C[6])(H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]N[6]C)(OH){1|C<4>,1|S<4>,2|C<3>}	H(OC[6])	107.3700	3.661	3	107.3700	13.401	3	107.3700	13.401	3	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6,6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6,6]O)(OH){2|C<3>,5|C<4>}	H(OC[6])	116.7920	0.000	1	116.7920	0.000	1	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6,6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6,6])(C[6]C[6]O)(OH){1|C<3>,6|C<4>}	H(OC[6])	107.2653	3.825	3	107.2653	14.628	3	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]O)(OH){1|H<1>,2|C<3>,3|C<4>}	H(OC[6])	109.4565	0.029	2	109.4565	0.001	2	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(OC[6])	103.2560	0.000	1	103.2560	0.000	1	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]2)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]2)(C[6]C[6]O)(OH){2|C<3>,4|C<4>}	H(OC[6])	109.4560	0.000	1	109.4560	0.000	1	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(OH){1|C<3>,7|C<4>}	H(OC[6])	109.4618	0.032	6	109.4640	0.001	9	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O)(OH){2|C<3>,6|C<4>}	H(OC[6])	109.4683	0.035	3	109.4640	0.001	9	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]O)(OH){2|C<3>,5|C<4>}	H(OC[6])	104.4700	4.477	3	104.4700	20.045	3	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(OH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(OC[6])	109.4630	0.000	1	109.4770	0.000	4	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(OH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(OC[6])	109.4817	0.022	3	109.4770	0.000	4	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|O<2>,2|O<1>}	H(OC[6])	103.7110	0.000	1	103.7190	0.000	2	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(OC[6])	103.7270	0.000	1	103.7190	0.000	2	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OH){2|C<3>,5|C<4>}	H(OC[6])	109.4545	0.022	2	109.4640	0.001	3	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(OH){4|C<4>,4|H<1>}	H(OC[6])	109.4830	0.000	1	109.4640	0.001	3	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]O[6])(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]O[6])(C[6]C[6]C)(OH){1|C<2>,1|C<3>,1|C<4>,1|N<3>}	H(OC[6])	112.3245	4.157	2	112.3245	17.281	2	108.6189	10.948	31	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[5,6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[5,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2)(OH)	H(OC[6])	O(C[6]C[6,6a]C[5,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2)(OH){1|H<1>,6|C<3>}	H(OC[6])	106.1550	0.000	1	106.1550	0.000	1	106.1550	0.000	1	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6,6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH)	H(OC[6])	O(C[6]C[6,6a]C[6,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH){1|C<2>,1|O<1>,2|C<4>,4|C<3>}	H(OC[6])	109.4820	0.000	1	107.2200	10.233	2	107.2200	10.233	2	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6,6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH)	H(OC[6])	O(C[6]C[6,6a]C[6,6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(OH){1|O<1>,1|O<2>,3|C<3>,3|C<4>}	H(OC[6])	104.9580	0.000	1	107.2200	10.233	2	107.2200	10.233	2	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C)(OH){1|H<1>,5|C<3>}	H(OC[6])	109.4980	0.000	1	109.4980	0.000	1	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(OH){1|H<1>,1|N<2>,3|C<3>}	H(OC[6])	115.3705	0.144	2	115.3705	0.021	2	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OH){1|H<1>,1|O<1>,3|C<3>}	H(OC[6])	109.5100	0.008	2	111.6520	65.241	6	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(OH){1|N<3>,2|C<3>,2|H<1>}	H(OC[6])	112.7230	10.205	4	111.6520	65.241	6	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	109.4340	0.000	1	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|H<1>,1|N<3>,3|C<3>}	H(OC[6])	116.6495	3.886	2	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|H<1>,1|O<2>,3|C<3>}	H(OC[6])	113.3460	0.000	1	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|N<3>,1|O<1>,3|C<3>}	H(OC[6])	99.8831	0.000	1	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|N<3>,2|C<3>,2|H<1>}	H(OC[6])	109.4385	0.057	2	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(OH){1|O<2>,2|C<3>,2|O<1>}	H(OC[6])	109.4630	0.000	1	110.5378	30.858	8	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	H(OC[6])	106.6782	2.907	67	106.7638	8.057	80	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH){1|H<1>,1|S<4>,2|C<3>}	H(OC[6])	109.5050	0.000	1	106.7638	8.057	80	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(OH){1|S<4>,2|C<3>,2|H<1>}	H(OC[6])	107.0130	2.524	12	106.7638	8.057	80	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH){1|Cl<1>,1|N<3>,2|C<3>,2|O<1>}	H(OC[6])	109.3870	0.000	1	107.5454	18.278	9	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	H(OC[6])	106.4111	4.013	7	107.5454	18.278	9	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH)	H(OC[6])	O(C[6]C[6,6a]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]C)(OH){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	H(OC[6])	113.6440	0.000	1	107.5454	18.278	9	107.5799	15.931	106	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6,6a]N[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6a]N[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(OH){2|H<1>,3|C<3>}	H(OC[6])	103.0730	0.000	1	103.0730	0.000	1	103.0730	0.000	1	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[3,6,6]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[3,6,6]O)(C[6]C[6]C)(OH){1|O<1>,1|O<2>,2|C<4>}	H(OC[6])	109.4720	0.000	1	109.4720	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[4a]C[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[4a]C[6])(C[6]C[6]H)(OH){1|C<2>,1|N<3>,1|O<2>,2|C<3>}	H(OC[6])	109.5160	0.000	1	109.5160	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,5,6]O)(C[6]C[5,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,5,6]O)(C[6]C[5,6]C)(OH){1|C<3>,1|H<1>,3|C<4>}	H(OC[6])	112.2265	2.180	2	112.2265	4.752	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(OH){1|C<4>,3|C<3>}	H(OC[6])	99.4790	0.000	1	99.4790	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(OH){1|C<3>,1|O<2>,2|C<4>}	H(OC[6])	109.4550	0.000	1	109.4550	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C[6])(C[6]C[6]O)(OH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(OC[6])	109.4510	0.000	1	107.0785	11.258	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C[6])(C[6]C[6]O)(OH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(OC[6])	104.7060	0.000	1	107.0785	11.258	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH){1|C<3>,1|C<4>,1|O<1>}	H(OC[6])	109.4100	0.030	2	109.1242	0.332	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH){1|C<3>,1|H<1>,3|C<4>}	H(OC[6])	109.4510	0.000	1	109.1242	0.332	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]C)(OH){1|C<3>,2|C<4>,2|H<1>}	H(OC[6])	108.6750	0.809	2	109.1242	0.332	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(OH){1|C<3>,1|H<1>,1|N<2>}	H(OC[6])	109.4780	0.000	1	109.4780	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5]C[6])(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5]C[6])(C[6]N[6]C)(OH){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	H(OC[6])	104.4490	0.000	1	104.4490	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]O)(OH){2|C<4>,3|H<1>}	H(OC[6])	109.4950	0.000	1	109.5317	0.001	3	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]O)(OH){2|H<1>,3|C<4>}	H(OC[6])	109.5500	0.016	2	109.5317	0.001	3	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH){1|C<3>,1|H<1>,2|C<4>}	H(OC[6])	109.5157	0.095	3	109.4928	0.006	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH){1|C<4>,1|O<2>,2|C<3>}	H(OC[6])	109.4780	0.000	1	109.4928	0.006	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.4390	0.000	1	109.4928	0.006	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(OH){1|C<3>,1|C<4>,1|O<1>}	H(OC[6])	105.6123	4.429	3	105.6123	19.618	3	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]C)(OH){1|H<1>,3|C<3>}	H(OC[6])	105.1060	0.000	1	105.1060	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]O)(OH){3|C<3>}	H(OC[6])	107.6540	6.494	4	107.6540	42.174	4	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]N)(C[6]C[6]Cl)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]N)(C[6]C[6]Cl)(OH){1|O<1>,2|C<3>}	H(OC[6])	109.4935	0.022	2	109.4935	0.000	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]N)(C[6]C[6]I)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]N)(C[6]C[6]I)(OH){1|O<1>,2|C<3>}	H(OC[6])	110.4080	0.000	1	110.4080	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(OH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(OC[6])	107.9053	1.987	3	107.9053	3.947	3	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(OH){1|O<1>,2|C<3>}	H(OC[6])	109.4753	4.685	12	109.4753	21.947	12	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(OH){1|N<2>,2|C<3>}	H(OC[6])	109.5115	0.008	2	109.4832	0.001	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(OH){1|O<1>,2|C<3>}	H(OC[6])	109.4690	0.027	4	109.4832	0.001	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]I)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]I)(OH){1|O<1>,2|C<3>}	H(OC[6])	110.0621	3.072	7	110.0621	9.438	7	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(OH){1|O<1>,2|C<3>}	H(OC[6])	105.8780	0.000	1	105.8780	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]2)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]2)(C[6]C[6]C)(OH){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	H(OC[6])	109.4730	0.000	1	109.4730	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]2)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]2)(C[6]C[6]O)(OH){1|C<4>,1|O<1>,3|C<3>}	H(OC[6])	109.5090	0.000	1	109.5090	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH){1|Br<1>,1|C<3>,1|O<1>}	H(OC[6])	110.0952	7.093	31	110.0587	47.181	33	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	H(OC[6])	109.4760	0.000	1	110.0587	47.181	33	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]C[6]O)(OH){1|Br<1>,2|C<3>,2|C<4>}	H(OC[6])	109.5120	0.000	1	110.0587	47.181	33	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)(C[6]N[6]H)(OH){1|H<1>,1|N<3>}	H(OC[6])	114.7270	0.000	1	114.7270	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Br)2(OH){1|C<3>,1|H<1>}	H(OC[6])	104.8315	2.196	2	104.8315	4.821	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH){1|C<2>,2|H<1>}	H(OC[6])	106.2735	3.207	2	108.7458	36.655	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	110.2534	7.382	8	108.7458	36.655	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH){1|C<3>,1|H<1>}	H(OC[6])	106.5670	0.000	1	108.7458	36.655	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH){1|C<3>,1|O<1>}	H(OC[6])	105.6510	0.000	1	108.7458	36.655	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(OH){2|C<4>,2|H<1>}	H(OC[6])	106.9030	0.000	1	108.7458	36.655	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|C<2>,1|C<3>,1|O<1>}	H(OC[6])	112.6040	0.000	1	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|C<3>,1|C<4>,1|O<1>}	H(OC[6])	109.4695	0.038	4	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|C<3>,1|H<1>,1|O<2>}	H(OC[6])	110.3050	1.253	2	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|Cl<1>,1|C<3>,1|O<1>}	H(OC[6])	119.2290	0.000	1	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|H<1>,2|C<3>}	H(OC[6])	106.1590	3.210	4	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(OH){1|O<1>,2|C<3>}	H(OC[6])	109.4730	0.000	1	109.5715	15.222	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]N[6]C)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	108.8262	6.442	12	108.8262	41.499	12	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	110.4425	2.278	6	108.3755	13.026	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	103.4815	1.554	2	108.3755	13.026	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH){1|C<3>,2|H<1>}	H(OC[6])	109.4740	0.000	1	108.3755	13.026	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH){1|C<3>}	H(OC[6])	109.4810	0.000	1	108.3755	13.026	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]C)2(OH){1|C<4>,1|O<1>,1|O<2>}	H(OC[6])	106.7697	4.704	3	108.3755	13.026	13	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]C)(OH){1|Cl<1>,1|C<2>,1|C<3>,1|C<4>}	H(OC[6])	112.1130	0.000	1	112.2610	0.044	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]C)(OH){1|Cl<1>,1|C<2>,1|C<3>}	H(OC[6])	112.4090	0.000	1	112.2610	0.044	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(OH){1|Cl<1>,1|C<3>,1|O<1>}	H(OC[6])	112.2539	4.907	138	112.2336	23.959	139	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(OH){2|Cl<1>,1|C<3>}	H(OC[6])	109.4360	0.000	1	112.2336	23.959	139	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]S)(OH){1|Cl<1>,1|C<3>,1|S<3>}	H(OC[6])	112.0860	0.000	1	112.0860	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]F)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]F)(C[6]C[6]O)(OH){1|C<3>,1|F<1>,1|O<1>}	H(OC[6])	114.6078	2.391	5	114.6078	5.717	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	112.0520	2.255	3	112.0520	5.083	3	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	110.8730	2.368	4	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|C<4>,1|H<1>,1|N<3>}	H(OC[6])	112.0033	2.540	3	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|C<4>,1|H<1>,1|O<2>}	H(OC[6])	113.5960	0.000	1	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|C<4>,4|H<1>}	H(OC[6])	107.8970	0.000	1	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.3884	2.232	19	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(OH){1|N<3>,2|C<4>}	H(OC[6])	109.4770	0.000	1	109.9604	5.686	29	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]S)(OH){1|C<3>,1|S<3>}	H(OC[6])	111.4130	0.000	1	115.0020	25.762	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]S)(OH){1|N<3>,2|H<1>}	H(OC[6])	118.5910	0.000	1	115.0020	25.762	2	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Bi<6>,1|C<3>,1|H<1>}	H(OC[6])	109.4875	0.036	2	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	113.1290	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|C<3>,2|H<1>}	H(OC[6])	110.3027	2.396	13	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Cu<5>,1|C<3>,1|H<1>}	H(OC[6])	104.5440	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Ir<6>,1|C<3>,1|H<1>}	H(OC[6])	109.4880	0.137	2	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Mo<6>,1|C<3>,1|H<1>}	H(OC[6])	109.4670	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Pd<4>,1|C<3>,1|H<1>}	H(OC[6])	109.5690	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Re<6>,1|C<3>,1|H<1>}	H(OC[6])	110.9370	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Sn<6>,1|C<3>,1|H<1>}	H(OC[6])	107.0670	0.000	1	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Zn<5>,1|C<3>,1|H<1>}	H(OC[6])	109.7130	0.293	2	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]C)(OH){1|Zn<6>,1|C<3>,1|H<1>}	H(OC[6])	114.7850	7.538	2	110.2072	8.552	27	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	111.5656	2.901	11	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|C<3>,1|H<1>,1|O<2>}	H(OC[6])	109.5010	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|C<3>,2|H<1>}	H(OC[6])	109.2277	2.228	18	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Cd<6>,2|C<3>}	H(OC[6])	108.0910	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Co<6>,1|C<3>,1|H<1>}	H(OC[6])	112.6975	3.624	2	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Cu<5>,1|C<3>,1|H<1>}	H(OC[6])	110.7610	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	112.0667	3.744	3	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Ir<6>,1|C<3>,1|H<1>}	H(OC[6])	109.4610	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Ir<8>,1|C<3>,1|H<1>}	H(OC[6])	108.9785	0.811	2	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Ni<6>,1|C<3>,1|H<1>}	H(OC[6])	114.3885	3.570	2	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Pt<4>,1|C<3>,1|H<1>}	H(OC[6])	109.4050	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Zn<4>,1|C<3>,1|H<1>}	H(OC[6])	111.9910	0.000	1	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(OH){1|Zn<6>,1|C<3>,1|H<1>}	H(OC[6])	113.8850	1.236	3	110.6918	7.906	47	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]N)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]N[6]N)(OH){1|C<3>,2|H<1>}	H(OC[6])	110.5683	3.624	4	110.5683	13.131	4	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|C<3>,1|H<1>,1|N<3>}	H(OC[6])	110.0099	2.873	11	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	112.2728	2.515	11	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	116.6320	4.877	3	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|H<1>,2|C<3>}	H(OC[6])	110.5110	1.511	3	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|N<3>,2|C<3>}	H(OC[6])	110.0395	3.720	29	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|N<3>,2|C<4>}	H(OC[6])	111.2523	3.905	4	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|N<3>,2|H<1>}	H(OC[6])	109.7353	1.570	16	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(OH){1|O<2>,2|C<3>}	H(OC[6])	114.9165	6.508	2	110.7379	11.701	79	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]I)(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]I)(C[6]C[6]O)(OH){1|C<3>,1|I<1>,1|O<1>}	H(OC[6])	108.4904	4.317	7	108.4904	18.635	7	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	108.5344	2.464	7	106.8387	8.307	24	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	106.2468	2.865	16	106.8387	8.307	24	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N)2(OH){1|C<3>,2|O<1>}	H(OC[6])	104.4400	0.000	1	106.8387	8.307	24	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OH){1|Ir<8>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	117.0975	0.717	4	114.5522	15.857	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(OH){1|Ru<9>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	109.4615	0.009	2	114.5522	15.857	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)(C[6]N[6]C)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	113.6350	3.626	4	113.6350	13.146	4	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)(C[6]O[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)(C[6]O[6]C)(OH){1|C<3>,1|H<1>}	H(OC[6])	115.1280	0.000	1	115.1280	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH){1|C<3>,1|H<1>}	H(OC[6])	102.9600	0.000	1	110.3476	12.943	9	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	112.5782	1.220	4	110.3476	12.943	9	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH){1|C<4>,1|O<1>,2|O<2>}	H(OC[6])	110.4265	4.812	2	110.3476	12.943	9	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH){1|H<1>,2|C<3>}	H(OC[6])	109.5290	0.000	1	110.3476	12.943	9	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]O)2(OH){1|O<1>,2|C<3>}	H(OC[6])	109.4730	0.000	1	110.3476	12.943	9	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]N[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]N[6]C)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	109.7640	0.000	1	109.7640	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]O[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]O[6]C)(OH){1|C<3>,1|H<1>}	H(OC[6])	108.6784	2.896	5	108.6784	8.385	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]S[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]S)(C[6]S[6]C)(OH){1|C<3>,1|N<3>}	H(OC[6])	105.7420	0.000	1	105.7420	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6,6a]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6,6a]O)(OH){1|O<1>,4|C<3>}	H(OC[6])	109.4700	0.000	1	109.4700	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]O)(OH){1|Mo<7>,1|C<4>,1|H<1>,3|C<3>}	H(OC[6])	109.4622	0.028	4	109.4646	0.001	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]O)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]O)(OH){1|O<1>,4|C<3>}	H(OC[6])	109.4740	0.000	1	109.4646	0.001	5	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Cu<5>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	109.5580	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Os<6>,1|H<1>,1|N<2>,2|C<3>}	H(OC[6])	109.5040	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Os<6>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	109.4750	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Ru<6>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	101.2960	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Ru<9>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	110.6060	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(OH){1|Zn<5>,1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	109.4270	0.000	1	108.3110	12.011	6	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]O[6])(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]O[6])(C[6]C[6]S)(OH){1|H<1>,3|C<3>}	H(OC[6])	103.8370	0.000	1	103.8370	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]N[6]Br)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]N[6]Br)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	109.4920	0.000	1	109.4920	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]N[6]Cl)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]N[6]Cl)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|O<1>}	H(OC[6])	115.2990	0.000	1	115.2990	0.000	1	110.4522	19.195	563	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[5a]C[6])(N[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[5a]C[6])(N[6]C[6]H)(OH){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|S<1>}	H(OC[6])	119.5410	0.000	1	119.5410	0.000	1	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]C)(N[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]C)(N[6]C[6]C)(OH){1|N<3>,1|O<1>,1|S<1>}	H(OC[6])	109.4670	0.000	1	109.4670	0.000	1	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(OH){1|C<3>,2|H<1>}	H(OC[6])	106.1250	0.000	1	106.1250	0.000	1	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	108.9218	2.585	4	109.2916	5.104	11	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH){1|C<3>,2|H<1>}	H(OC[6])	109.0858	2.137	6	109.2916	5.104	11	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:N[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(OH){1|Cl<1>,1|C<3>,1|H<1>}	H(OC[6])	112.0060	0.000	1	109.2916	5.104	11	109.8101	12.491	14	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6,6]-3:C[6]-3:O-2:	O-2:	O(C[6]N[6,6]C[6])(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]N[6,6]C[6])(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(OH){1|C<3>,2|C<4>,3|H<1>}	H(OC[6])	108.7695	0.793	2	108.7695	0.628	2	108.7695	0.628	2	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.2263	0.173	3	109.2263	0.030	3	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.4735	0.090	2	109.4735	0.008	2	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6,6a]Ru)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.4750	0.000	1	109.4750	0.000	1	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	110.4430	1.295	5	110.2561	1.751	8	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.9447	1.594	3	110.2561	1.751	8	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|N<3>}	H(OC[6])	113.5135	5.342	2	111.3142	6.579	9	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	110.6859	1.394	7	111.3142	6.579	9	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.9395	1.477	8	109.9395	2.181	8	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.4488	0.039	4	109.4488	0.002	4	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.4855	0.025	2	109.4855	0.001	2	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(OH){1|C<3>,2|C<4>}	H(OC[6])	126.1007	11.996	3	126.7287	97.510	4	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(OH){1|C<3>,2|H<1>}	H(OC[6])	128.6130	0.000	1	126.7287	97.510	4	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	110.1641	1.755	7	108.7704	11.846	14	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|N<2>}	H(OC[6])	101.3731	2.444	2	108.7704	11.846	14	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|N<3>}	H(OC[6])	109.6060	0.000	1	108.7704	11.846	14	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	N[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]N[6])(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(OH){1|H<1>,2|C<3>}	H(OC[6])	109.8212	0.683	4	108.7704	11.846	14	111.0175	30.201	55	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	P[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu)(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	109.4800	0.031	2	109.4862	0.001	4	109.4862	0.001	4	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	P[6]-3:C[6]-3:O-2:	O-2:	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu)(C[6]C[6]H)(OH){1|C<3>,2|H<1>}	H(OC[6])	109.4925	0.022	2	109.4862	0.001	4	109.4862	0.001	4	109.9809	19.787	790	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[5,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OH){1|N<3>,2|C<3>,4|H<1>}	H(OC[6])	117.1330	0.000	1	117.1330	0.000	1	117.1330	0.000	1	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]HH)(OH){1|C<3>,1|H<1>,1|O<1>,2|C<4>,2|O<2>}	H(OC[6])	109.4740	0.007	2	107.9363	7.093	3	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[3x6]C[6])(C[6]C[6]HH)(OH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(OC[6])	104.8610	0.000	1	107.9363	7.093	3	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]2)(C[6]C[6,6]HO)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]2)(C[6]C[6,6]HO)(OH){2|H<1>,6|C<4>}	H(OC[6])	109.4940	0.016	2	109.4940	0.000	2	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(OH){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	H(OC[6])	109.4970	0.000	1	109.4970	0.000	1	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(OC[6])	109.4590	0.018	2	109.4590	0.000	2	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(OC[6])	109.4365	0.022	2	109.4682	0.001	6	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(OC[6])	109.5130	0.000	1	109.4682	0.001	6	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(OC[6])	109.4700	0.000	1	109.4682	0.001	6	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(OC[6])	109.4520	0.000	1	109.4682	0.001	6	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	H(OC[6])	109.5010	0.000	1	109.4682	0.001	6	109.1444	1.521	14	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	H(OC[6])	103.9810	0.000	1	102.2690	3.933	3	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(OH){2|H<1>,3|C<4>}	H(OC[6])	101.4130	1.863	2	102.2690	3.933	3	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	H(OC[6])	111.1535	2.986	2	111.1535	8.917	2	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(OH){1|H<1>,1|N<3>,2|C<3>}	H(OC[6])	108.4290	0.000	1	108.4290	0.000	1	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5a]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5a]C[6])(C[6]C[6]HH)(OH){1|O<1>,2|C<3>,3|C<4>}	H(OC[6])	109.4965	0.008	2	109.4965	0.000	2	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,2|H<1>}	H(OC[6])	103.3960	0.000	1	104.7980	7.162	5	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH){2|C<4>,3|H<1>}	H(OC[6])	109.3750	0.000	1	104.7980	7.162	5	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(OH){2|H<1>,3|C<4>}	H(OC[6])	103.7397	1.089	3	104.7980	7.162	5	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]P[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]P[6])(C[6]C[6]HH)(OH){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	H(OC[6])	103.9400	0.000	1	103.9400	0.000	1	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-4:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]N[5a]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]N[5a]C[6])(C[6]C[6]HH)(OH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>}	H(OC[6])	109.4710	0.000	1	109.4710	0.000	1	106.2625	13.796	15	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	3:4:2:	2:	C[6]-3:H-1:	N[6,6]-3:C[6]-4:O-2:	O-2:	O(C[6]N[6,6]C[6])(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]N[6,6]C[6])(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(OH){1|N<4>,3|C<4>,4|H<1>}	H(OC[6])	112.4550	0.000	1	112.4550	0.000	1	112.4550	0.000	1	108.1144	12.646	31	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[3,6]-4:C[6,6]-3:O-2:	O-2:	O(C[6]C[3,6]C[6,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH)	H(OC[6])	O(C[6]C[3,6]C[6,6])(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6])(OH){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	H(OC[6])	100.2537	1.983	2	100.2537	3.933	2	100.2537	3.933	2	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[3x6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[3x6]C[6])(H)	C[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[3x6]C[6])(H)	C[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6]H)(OH){2|C<3>,2|C<4>,3|H<1>}	H(OC[6])	106.2330	0.000	1	106.2330	0.000	1	106.2330	0.000	1	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6,6]-4:C[6,6]-3:O-2:	O-2:	O(C[6]C[5,6,6]C[6,6])(H)	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6]C[6,6]C[6])(OH)	H(OC[6])	O(C[6]C[5,6,6]C[6,6])(H)	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6,6]C[6,6]C[6])(OH){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	H(OC[6])	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6,6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6,6])(H)	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6,6]C[5,6,6]C[6])(OH)	H(OC[6])	O(C[6]C[5,6]C[6,6])(H)	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6,6]C[5,6,6]C[6])(OH){1|H<1>,1|O<1>,1|O<2>,3|C<4>,4|C<3>}	H(OC[6])	109.4955	0.025	2	109.4955	0.001	2	109.4955	0.001	2	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(OH){1|C<3>,3|C<4>,4|H<1>}	H(OC[6])	109.4910	0.000	1	109.4910	0.000	1	109.9058	2.106	6	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(OC[6])	110.8025	2.849	2	110.3527	4.665	3	109.9058	2.106	6	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(OH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(OC[6])	109.4530	0.000	1	110.3527	4.665	3	109.9058	2.106	6	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(OH){1|C<4>,2|C<3>,3|H<1>}	H(OC[6])	109.4430	0.023	2	109.4430	0.001	2	109.9058	2.106	6	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6,6]-4:C[6,6]-3:O-2:	O-2:	O(C[6]C[6,6]2)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6,6]C[6])(OH)	H(OC[6])	O(C[6]C[6,6]2)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6,6]C[6])(OH){2|C<3>,2|H<1>,2|O<1>,3|C<4>}	H(OC[6])	105.5566	2.306	5	105.5566	5.318	5	105.5566	5.318	5	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH){2|C<4>,2|H<1>,2|O<1>}	H(OC[6])	105.8230	5.168	2	106.8743	12.271	6	107.2493	11.210	7	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH){2|C<4>,6|H<1>}	H(OC[6])	109.4400	0.057	2	106.8743	12.271	6	107.2493	11.210	7	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(OH){2|O<1>,4|C<4>}	H(OC[6])	105.3600	3.833	2	106.8743	12.271	6	107.2493	11.210	7	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6,6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6,6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(OH){1|H<1>,1|N<3>,2|C<4>,2|O<1>}	H(OC[6])	109.4990	0.000	1	109.4990	0.000	1	107.2493	11.210	7	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]C)(OH){1|N<4>,2|C<4>,2|H<1>}	H(OC[6])	109.4610	0.000	1	107.9140	4.786	2	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]C)(OH){1|O<2>,2|C<4>,2|H<1>}	H(OC[6])	106.3670	0.000	1	107.9140	4.786	2	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(OH){1|C<3>,1|C<4>,1|H<1>}	H(OC[6])	109.4800	0.000	1	109.4800	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]C)(OH){1|C<3>,2|N<3>,4|H<1>}	H(OC[6])	103.9130	0.000	1	103.9130	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(OH){1|C<3>,1|C<4>,3|H<1>}	H(OC[6])	109.4350	0.000	1	104.5223	19.543	3	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(OH){2|C<4>,3|H<1>}	H(OC[6])	102.0660	1.698	2	104.5223	19.543	3	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(OC[6])	102.5870	0.000	1	108.2373	8.415	6	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH){1|C<3>,1|H<1>,3|C<4>}	H(OC[6])	109.4610	0.000	1	108.2373	8.415	6	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH){1|C<3>,2|H<1>,2|N<3>}	H(OC[6])	109.4815	0.040	2	108.2373	8.415	6	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]C)(OH){2|H<1>,3|C<4>}	H(OC[6])	109.2065	1.917	2	108.2373	8.415	6	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(OC[6])	103.4185	0.162	2	106.7682	15.216	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH){1|O<1>,3|C<4>}	H(OC[6])	110.7260	0.000	1	106.7682	15.216	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(OH){2|C<4>,3|H<1>}	H(OC[6])	109.5100	0.000	1	106.7682	15.216	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]CC)(C[6]C[6]C)(OH){1|O<1>,2|C<3>}	H(OC[6])	117.2140	0.000	1	117.2140	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[5a]O[6])(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[5a]O[6])(OH){1|N<2>,1|O<2>,2|C<3>}	H(OC[6])	112.4590	0.000	1	112.4590	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]2)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]2)(OH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(OC[6])	109.5210	0.000	1	109.5210	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	109.4750	0.018	6	109.4797	0.001	9	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH){1|C<4>,2|O<1>}	H(OC[6])	109.4960	0.048	2	109.4797	0.001	9	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(OH){2|H<1>,3|C<4>}	H(OC[6])	109.4750	0.000	1	109.4797	0.001	9	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CC)(C[6]C[6]S)(OH){1|C<4>,2|C<3>,2|H<1>}	H(OC[6])	109.4520	0.000	1	109.4520	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH){1|C<4>,2|C<3>,2|H<1>}	H(OC[6])	109.4600	0.000	1	108.4544	5.055	11	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH){1|N<3>,2|C<3>,2|H<1>}	H(OC[6])	108.3538	2.344	10	108.4544	5.055	11	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OH){1|C<1>,1|C<3>,2|H<1>}	H(OC[6])	125.8570	0.000	1	125.8570	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CO)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]CO)(C[6]C[6]C)(OH){1|C<3>,1|O<1>,1|O<2>}	H(OC[6])	110.7140	0.000	1	110.7140	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(OC[6])	116.1660	0.000	1	110.7182	15.336	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	H(OC[6])	109.4670	0.000	1	110.7182	15.336	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]2)(OH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	H(OC[6])	108.6200	2.441	2	110.7182	15.336	4	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(OC[6])	104.3990	1.461	4	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|C<3>,2|H<1>}	H(OC[6])	109.4290	0.000	1	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|C<4>,1|N<2>,2|H<1>}	H(OC[6])	104.4770	0.000	1	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|C<4>,1|O<1>,2|H<1>}	H(OC[6])	110.6148	2.298	17	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|C<4>,2|C<3>,2|H<1>}	H(OC[6])	104.8818	2.760	6	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|N<3>,2|C<3>,2|H<1>}	H(OC[6])	108.1824	2.337	13	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){1|O<1>,3|C<4>}	H(OC[6])	110.4974	2.593	55	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){2|C<4>,3|H<1>}	H(OC[6])	109.5080	0.000	1	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OH){2|H<1>,3|C<4>}	H(OC[6])	109.4160	0.000	1	109.5343	9.316	99	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(OC[6])	109.4570	0.000	1	110.6510	7.182	5	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH){1|C<3>,1|O<1>,2|H<1>}	H(OC[6])	115.4450	0.000	1	110.6510	7.182	5	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(OC[6])	109.4565	0.006	2	110.6510	7.182	5	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(OH){1|O<1>,3|C<4>}	H(OC[6])	109.4400	0.000	1	110.6510	7.182	5	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]S)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]S)(OH){1|O<1>,3|C<4>}	H(OC[6])	116.6060	0.000	1	116.6060	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HS)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6]HS)(C[6]C[6]C)(OH){1|N<3>,2|C<3>,2|H<1>}	H(OC[6])	109.4603	0.058	3	109.4603	0.003	3	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	C[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]C)(OH)	H(OC[6])	O(C[6]C[6]2)(H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]C)(OH){1|H<1>,1|N<3>,3|C<3>}	H(OC[6])	106.3890	0.000	1	106.3890	0.000	1	109.4501	11.237	156	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:3:2:	2:	C[6]-3:H-1:	P[6]-4:C[6]-3:O-2:	O-2:	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu2)(C[6]C[6]H)(OH)	H(OC[6])	O(C[6]C[6]P[6])(H)	C[6](P[6]C[6]Cu2)(C[6]C[6]H)(OH){1|C<3>,2|H<1>}	H(OC[6])	109.4350	0.000	1	109.4350	0.000	1	109.4350	0.000	1	109.1540	11.774	181	109.7847	18.098	1017	109.7840	18.063	1019
893	762	951	0:SP2_SP-NON_SP2	O	C[6]	H	3:1:	4:4:2:	2:	C[6]-3:H-1:	C[5,6]-4:C[6]-4:O-2:	O-2:	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(OH)	H(OC[6])	O(C[6]C[5,6]C[6])(H)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(OH){2|C<4>,2|O<2>,4|H<1>}	H(OC[6])	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	109.7847	18.098	1017	109.7840	18.063	1019
893	762	952	0:SP2_SP2_SP3	O	C[6]	S	3:4:	3:3:2:	2:4:1:1:	C[6]-3:S-4:	C[6]-3:C[6]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6]C[6]2)(SCOO)	C[6](C[6]C[6]Si)(C[6]C[6]H)(OS)	S(OC[6])(CF3)(O)2	O(C[6]C[6]2)(SCOO)	C[6](C[6]C[6]Si)(C[6]C[6]H)(OS){1|C<4>,1|H<1>,1|O<1>}	S(OC[6])(CF3)(O)2	121.9240	0.000	1	121.9240	0.000	1	121.9240	0.000	1	121.9240	0.000	1	125.0648	16.558	4	125.0648	16.558	4
893	762	952	0:SP2_SP2_SP3	O	C[6]	S	3:4:	3:4:2:	2:4:1:1:	C[6]-3:S-4:	C[6]-3:C[6]-4:O-2:	O-2:C-4:O-1:O-1:	O(C[6]C[6]2)(SCOO)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(OS)	S(OC[6])(CH3)(O)2	O(C[6]C[6]2)(SCOO)	C[6](C[6]C[5]C[6])(C[6]C[6]HH)(OS){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S(OC[6])(CH3)(O)2	127.4790	0.000	1	127.4790	0.000	1	127.4790	0.000	1	127.4790	0.000	1	125.0648	16.558	4	125.0648	16.558	4
893	762	952	0:SP2_SP2_SP3	O	C[6]	S	3:4:	4:3:2:	2:4:1:1:	C[6]-3:S-4:	C[5,6,6]-4:C[6]-3:O-2:	O-2:C-4:O-1:O-1:	O(C[6]C[5,6,6]C[6])(SCOO)	C[6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[6]C[6]H)(OS)	S(OC[6])(CF3)(O)2	O(C[6]C[5,6,6]C[6])(SCOO)	C[6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[6]C[6]H)(OS){1|O<2>,3|C<4>,4|H<1>}	S(OC[6])(CF3)(O)2	121.3220	0.000	1	121.3220	0.000	1	121.3220	0.000	1	121.3220	0.000	1	125.0648	16.558	4	125.0648	16.558	4
893	762	952	0:SP2_SP2_SP3	O	C[6]	S	3:4:	4:3:2:	2:4:4:4:	C[6]-3:S-4:	C[6]-4:C[6]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[6]C[6]2)(SC3)	C[6](C[6]N[5,6]HH)(C[6]C[6]C)(OS)	S(OC[6])(CC3)(CH3)2	O(C[6]C[6]2)(SC3)	C[6](C[6]N[5,6]HH)(C[6]C[6]C)(OS){1|H<1>,1|N<3>,2|C<3>}	S(OC[6])(CC3)(CH3)2	129.5340	0.000	1	129.5340	0.000	1	129.5340	0.000	1	129.5340	0.000	1	125.0648	16.558	4	125.0648	16.558	4
893	762	983	0:SP2_SP1_SP2	O	C[6]	C	3:2:	3:2:2:	2:2:	C[6]-3:C-2:	C[6]-3:C[6]-2:O-2:	C-2:O-2:	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]Cl)(C[6]C[6])(OC)	C(CN[5])(OC[6])	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]Cl)(C[6]C[6])(OC){1|C<2>}	C(CN[5])(OC[6])	117.2265	0.499	2	117.2265	0.249	2	117.2265	0.249	2	116.7114	11.447	5	115.1581	9.344	9	115.1581	9.344	9
893	762	983	0:SP2_SP1_SP2	O	C[6]	C	3:2:	3:2:2:	2:2:	C[6]-3:C-2:	C[6]-3:C[6]-2:O-2:	O-2:C-2:	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]O)(C[6]C[6])(OC)	C(OC[6])(CO)	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]O)(C[6]C[6])(OC){1|C<2>}	C(OC[6])(CO)	120.0400	0.000	1	116.3680	22.328	3	116.3680	22.328	3	116.7114	11.447	5	115.1581	9.344	9	115.1581	9.344	9
893	762	983	0:SP2_SP1_SP2	O	C[6]	C	3:2:	3:2:2:	2:2:	C[6]-3:C-2:	C[6]-3:C[6]-2:O-2:	O-2:C-2:	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]O)(C[6]C[6])(OC)	C(OC[6])(CO)	O(C[6]C[6]2)(CC)	C[6](C[6]C[6]O)(C[6]C[6])(OC){2|C<2>}	C(OC[6])(CO)	114.5320	4.943	2	116.3680	22.328	3	116.3680	22.328	3	116.7114	11.447	5	115.1581	9.344	9	115.1581	9.344	9
893	762	983	0:SP2_SP1_SP2	O	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:O-2:	C[6]-3:O-2:	O(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)2(OC)	C(C[6]C[6]2)(OC[6])	O(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)2(OC){1|C<2>}	C(C[6]C[6]2)(OC[6])	113.4105	1.187	2	113.2165	0.607	4	113.2165	0.607	4	113.2165	0.607	4	115.1581	9.344	9	115.1581	9.344	9
893	762	983	0:SP2_SP1_SP2	O	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:O-2:	C[6]-3:O-2:	O(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)2(OC)	C(C[6]C[6]2)(OC[6])	O(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)2(OC){1|C<3>}	C(C[6]C[6]2)(OC[6])	113.0225	0.511	2	113.2165	0.607	4	113.2165	0.607	4	113.2165	0.607	4	115.1581	9.344	9	115.1581	9.344	9
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	3:2:2:	2:2:3:1:	C[6]-3:P-4:	C[6]-3:C[6]-2:O-2:	O-2:O-2:N-3:O-1:	O(C[6]C[6]2)(PNOO)	C[6](C[6]C[6]H)(C[6]C[6])(OP)	P(OC[6a])(OC[6])(NPdP)(O)	O(C[6]C[6]2)(PNOO)	C[6](C[6]C[6]H)(C[6]C[6])(OP){1|C<3>,2|H<1>}	P(OC[6a])(OC[6])(NPdP)(O)	120.7380	0.000	1	120.7380	0.000	1	120.7380	0.000	1	120.7380	0.000	1	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	3:3:2:	2:2:2:1:	C[6]-3:P-4:	C[6]-3:C[6]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]H)2(OP)	P(OC[6a])2(OC[6])(O)	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]H)2(OP){1|N<3>,2|C<4>}	P(OC[6a])2(OC[6])(O)	127.6150	0.000	1	127.6150	0.000	1	127.6150	0.000	1	125.7860	4.581	3	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	3:3:2:	2:2:2:1:	C[6]-3:P-4:	C[6]-3:C[6]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6]C[6]2)(POOS)	C[6](C[6]C[6]C)(C[6]C[6]H)(OP)	P(OC[6a])2(OC[6])(S)	O(C[6]C[6]2)(POOS)	C[6](C[6]C[6]C)(C[6]C[6]H)(OP){1|C<3>,2|H<1>}	P(OC[6a])2(OC[6])(S)	126.3110	0.000	1	126.3110	0.000	1	124.8715	4.144	2	125.7860	4.581	3	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	3:3:2:	2:2:2:1:	C[6]-3:P-4:	C[6]-3:C[6]-3:O-2:	O-2:O-2:O-2:S-1:	O(C[6]C[6]2)(POOS)	C[6](C[6]C[6]H)2(OP)	P(OC[6a])2(OC[6])(S)	O(C[6]C[6]2)(POOS)	C[6](C[6]C[6]H)2(OP){1|C<3>,1|H<1>}	P(OC[6a])2(OC[6])(S)	123.4320	0.000	1	123.4320	0.000	1	124.8715	4.144	2	125.7860	4.581	3	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	3:3:2:	2:2:2:2:	C[6]-3:P-4:	N[6]-3:C[6]-3:O-2:	O-2:O-2:N-2:N-2:	O(C[6]C[6]N[6])(PNNO)	C[6](N[6]C[6]Hg)(C[6]C[6]H)(OP)	P(OC[6])2(NP)2	O(C[6]C[6]N[6])(PNNO)	C[6](N[6]C[6]Hg)(C[6]C[6]H)(OP){1|C<3>,2|H<1>}	P(OC[6])2(NP)2	120.9185	0.838	2	120.9185	0.702	2	120.9185	0.702	2	120.9185	0.702	2	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	4:3:2:	2:2:2:1:	C[6]-3:P-4:	C[6]-4:C[6]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OP)	P(OC[6a])2(OC[6])(O)	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OP){2|C<3>,2|H<1>}	P(OC[6a])2(OC[6])(O)	121.7300	0.000	1	125.1980	24.054	2	125.1980	24.054	2	125.1980	24.054	2	123.7911	10.806	8	123.7911	10.806	8
893	762	992	0:SP2_SP2_SP3	O	C[6]	P	3:4:	4:3:2:	2:2:2:1:	C[6]-3:P-4:	C[6]-4:C[6]-3:O-2:	O-2:O-2:O-2:O-1:	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OP)	P(OC[6a])2(OC[6])(O)	O(C[6]C[6]2)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(OP){2|C<4>,3|H<1>}	P(OC[6a])2(OC[6])(O)	128.6660	0.000	1	125.1980	24.054	2	125.1980	24.054	2	125.1980	24.054	2	123.7911	10.806	8	123.7911	10.806	8
893	769	951	0:SP2_SP-NON_SP2	O	C[4a]	H	3:1:	3:3:2:	2:	C[4a]-3:H-1:	C[4a]-3:C[4a]-3:O-2:	O-2:	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C[6a])(C[4a]C[4a]O)(OH)	H(OC[4a])	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C[6a])(C[4a]C[4a]O)(OH){1|O<1>,2|C<3>}	H(OC[4a])	111.0140	0.000	1	111.0140	0.000	1	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16
893	769	951	0:SP2_SP-NON_SP2	O	C[4a]	H	3:1:	3:3:2:	2:	C[4a]-3:H-1:	C[4a]-3:C[4a]-3:O-2:	O-2:	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(OH)	H(OC[4a])	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]N)(C[4a]C[4a]O)(OH){1|O<1>}	H(OC[4a])	109.4570	0.000	1	109.4570	0.000	1	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16
893	769	951	0:SP2_SP-NON_SP2	O	C[4a]	H	3:1:	3:3:2:	2:	C[4a]-3:H-1:	C[4a]-3:C[4a]-3:O-2:	O-2:	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(OH)	H(OC[4a])	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(OH){1|O<1>}	H(OC[4a])	111.0524	2.397	13	110.9409	5.476	14	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16
893	769	951	0:SP2_SP-NON_SP2	O	C[4a]	H	3:1:	3:3:2:	2:	C[4a]-3:H-1:	C[4a]-3:C[4a]-3:O-2:	O-2:	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(OH)	H(OC[4a])	O(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(OH){1|O<2>}	H(OC[4a])	109.4910	0.000	1	110.9409	5.476	14	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16	110.8527	4.885	16
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C-3:O-2:O-2:	C-3:O-2:O-2:	O(BCO)2	B(CCC)(OB)(OH)	B(CCC)(OB)(OH)	O(BCO)2	B(CCC)(OB)(OH)	B(CCC)(OB)(OH)	131.0190	0.000	1	131.0190	0.000	1	131.0190	0.000	1	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(BC[6a]O)2	B(C[6a]C[6a]2)(OAl)(OB)	B(C[6a]C[6a]2)(OAl)(OB)	O(BC[6a]O)2	B(C[6a]C[6a]2)(OAl)(OB)	B(C[6a]C[6a]2)(OAl)(OB)	125.6270	0.000	1	125.6270	0.000	1	126.4570	2.586	16	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(BC[6a]O)2	B(C[6a]C[6a]2)(OB)(OH)	B(C[6a]C[6a]2)(OB)(OH)	O(BC[6a]O)2	B(C[6a]C[6a]2)(OB)(OH)	B(C[6a]C[6a]2)(OB)(OH)	131.2380	0.000	1	131.2380	0.000	1	126.4570	2.586	16	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(BC[6a]O)2	B(C[6a]C[6a]2)(OBi)(OB)	B(C[6a]C[6a]2)(OBi)(OB)	O(BC[6a]O)2	B(C[6a]C[6a]2)(OBi)(OB)	B(C[6a]C[6a]2)(OBi)(OB)	126.8607	0.691	4	126.8607	0.477	4	126.4570	2.586	16	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(BC[6a]O)2	B(C[6a]C[6a]2)(OPt)(OB)	B(C[6a]C[6a]2)(OPt)(OB)	O(BC[6a]O)2	B(C[6a]C[6a]2)(OPt)(OB)	B(C[6a]C[6a]2)(OPt)(OB)	125.6217	1.184	4	125.6217	1.401	4	126.4570	2.586	16	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(BC[6a]O)2	B(C[6a]C[6a]2)(OSn)(OB)	B(C[6a]C[6a]2)(OSn)(OB)	O(BC[6a]O)2	B(C[6a]C[6a]2)(OSn)(OB)	B(C[6a]C[6a]2)(OSn)(OB)	126.0862	1.034	6	126.0862	1.069	6	126.4570	2.586	16	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:2:2:	3:2:2:	B-3:B-3:	N-3:C-2:O-2:	N-3:C-2:O-2:	O(BCN)2	B(NCC)(CC)(OB)	B(NCC)(CC)(OB)	O(BCN)2	B(NCC)(CC)(OB)	B(NCC)(CC)(OB)	131.4110	4.104	2	131.4110	16.843	2	131.4110	16.843	2	127.2186	6.362	19	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:3:2:	3:3:2:	B-3:B-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:O-2:	O(BC[6a]C)2	B(C[6a]C[6a]2)(CC[6a]C)(OB)	B(C[6a]C[6a]2)(CC[6a]C)(OB)	O(BC[6a]C)2	B(C[6a]C[6a]2)(CC[6a]C)(OB)	B(C[6a]C[6a]2)(CC[6a]C)(OB)	167.5400	0.000	1	167.5400	0.000	1	167.5400	0.000	1	161.5062	180.791	4	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	3:3:2:	3:3:2:	B-3:B-3:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:O-2:	O(BC[6a]2)2	B(C[6a]C[6a]2)2(OB)	B(C[6a]C[6a]2)2(OB)	O(BC[6a]2)2	B(C[6a]C[6a]2)2(OB)	B(C[6a]C[6a]2)2(OB)	159.4950	15.714	3	159.4950	246.915	3	159.4950	246.915	3	161.5062	180.791	4	136.4930	322.094	25	136.4930	322.094	25
893	770	770	0:SP2_SP2_SP2	O	B	B	3:3:	4:4:2:	4:4:2:	B-3:B-3:	C[6]-4:C[6]-4:O-2:	C[6]-4:C[6]-4:O-2:	O(BC[6]2)2	B(C[6]C[6]2H)2(OB)	B(C[6]C[6]2H)2(OB)	O(BC[6]2)2	B(C[6]C[6]2H)2(OB)	B(C[6]C[6]2H)2(OB)	174.5735	6.015	2	174.5735	36.185	2	174.5735	36.185	2	174.5735	36.185	2	136.4930	322.094	25	136.4930	322.094	25
893	770	874	0:SP2_SP2_SP3	O	B	B[6]	4:3:	3:2:2:	3:2:2:2:	B[6]-4:B-3:	O-3:O-2:O-2:	O[6]-3:O[6]-2:O-2:O-2:	O(B[6]O[6]2O)(BOO)	B(OB[6]Mg)(OB[6])(OH)	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6])(OB)	O(B[6]O[6]2O)(BOO)	B(OB[6]Mg)(OB[6])(OH)	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6])(OB){3|O<2>}	123.9150	0.000	1	123.9150	0.000	1	123.9150	0.000	1	123.9150	0.000	1	136.2063	113.312	3	136.2063	113.312	3
893	770	874	0:SP2_SP2_SP3	O	B	B[6]	4:3:	3:2:2:	3:2:3:2:	B[6]-4:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O[6]-2:N[6]-3:O-2:	O(B[6]C[6a]N[6]O[6])(BC[6a]O)	B(C[6a]C[6a]2)(OB[6])(OC)	B[6](C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]C)(OB)	O(B[6]C[6a]N[6]O[6])(BC[6a]O)	B(C[6a]C[6a]2)(OB[6])(OC)	B[6](C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]C)(OB){1|C<4>,2|H<1>,4|C<3>}	142.3520	0.095	2	142.3520	0.009	2	142.3520	0.009	2	142.3520	0.009	2	136.2063	113.312	3	136.2063	113.312	3
893	770	880	0:SP2_SP2_SP3	O	B	Si	4:3:	2:2:2:	2:2:2:2:	Si-4:B-3:	O-2:O-2:O-2:	O-2:O-2:O-2:O-2:	O(SiO3)(BOO)	B(OMo)(OSi)2	Si(OB)(OC)3	O(SiO3)(BOO)	B(OMo)(OSi)2	Si(OB)(OC)3	147.4030	10.332	2	147.4030	106.755	2	147.4030	106.755	2	147.4030	106.755	2	147.5740	79.209	25	147.5740	79.209	25
893	770	880	0:SP2_SP2_SP3	O	B	Si	4:3:	2:2:2:	3:3:3:2:	Si-4:B-3:	O-2:O-2:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O(SiC[6a]3)(BOO)	B(OSi)3	Si(C[6a]C[6a]2)3(OB)	O(SiC[6a]3)(BOO)	B(OSi)3	Si(C[6a]C[6a]2)3(OB)	136.6010	0.000	1	136.6010	0.000	1	136.6010	0.000	1	136.6010	0.000	1	147.5740	79.209	25	147.5740	79.209	25
893	770	880	0:SP2_SP2_SP3	O	B	Si	4:3:	3:2:2:	3:2:2:2:	Si-4:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:O-2:	O(SiC[6a]OO)(BC[6a]O)	B(C[6a]C[6a]2)(OSi)2	Si(C[6a]C[6a]2)(OSi)2(OB)	O(SiC[6a]OO)(BC[6a]O)	B(C[6a]C[6a]2)(OSi)2	Si(C[6a]C[6a]2)(OSi)2(OB)	157.7900	12.475	4	157.7900	155.621	4	157.7900	155.621	4	157.7900	155.621	4	147.5740	79.209	25	147.5740	79.209	25
893	770	880	0:SP2_SP2_SP3	O	B	Si	4:3:	3:2:2:	3:3:2:2:	Si-4:B-3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(SiC[6a]2O)(BC[6a]O)	B(C[6a]C[6a]2)(OSi)2	Si(C[6a]C[6a]2)2(OB)2	O(SiC[6a]2O)(BC[6a]O)	B(C[6a]C[6a]2)(OSi)2	Si(C[6a]C[6a]2)2(OB)2	145.9324	6.602	18	145.9324	43.586	18	145.9324	43.586	18	145.9324	43.586	18	147.5740	79.209	25	147.5740	79.209	25
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:2:2:	3:2:2:	B-3:C-3:	C[6a]-3:O-2:O-2:	C-3:O-2:O-2:	O(BC[6a]O)(CCO)	B(C[6a]C[6a]2)(OC)2	C(CC[6a]C)(OB)(OC)	O(BC[6a]O)(CCO)	B(C[6a]C[6a]2)(OC)2	C(CC[6a]C)(OB)(OC)	124.5965	5.171	2	124.5965	26.740	2	124.5965	26.740	2	124.5965	26.740	2	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	3:2:1:	B-3:C-3:	C[6a]-3:C[6a]-3:O-2:	N-3:O-2:O-1:	O(BC[6a]2)(CNO)	B(C[6a]C[6a]2)2(OC)	C(NCC)(OB)(O)	O(BC[6a]2)(CNO)	B(C[6a]C[6a]2)2(OC)	C(NCC)(OB)(O)	125.4610	0.000	2	125.4610	0.000	2	125.4610	0.000	2	120.7134	19.046	5	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	3:2:1:	B-3:C-3:	N-3:N-3:O-2:	P-3:O-2:O-1:	O(BNN)(COP)	B(NCC)2(OC)	C(PCC)(OB)(O)	O(BNN)(COP)	B(NCC)2(OC)	C(PCC)(OB)(O)	117.4190	0.000	1	117.4190	0.000	1	117.5483	0.527	3	120.7134	19.046	5	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	3:2:1:	B-3:C-3:	N-3:N-3:O-2:	P-3:O-2:O-1:	O(BNN)(COP)	B(NCC)2(OC)	C(PC[6a]C)(OB)(O)	O(BNN)(COP)	B(NCC)2(OC)	C(PC[6a]C)(OB)(O)	117.6130	1.014	2	117.6130	1.028	2	117.5483	0.527	3	120.7134	19.046	5	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	3:3:2:	B-3:C-3:	C[6a]-3:C-3:O-2:	C-3:C-3:O-2:	O(BC[6a]C)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CC[6a]2)(CCC)(OB)	O(BC[6a]C)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CC[6a]2)(CCC)(OB)	120.9637	2.418	3	120.9637	5.847	3	120.9637	5.847	3	120.9637	5.847	3	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	4:3:2:	B-3:C-3:	N-3:N-3:O-2:	C-4:C-3:O-2:	O(BNN)(CCC)	B(NCC)2(OC)	C(CC3)(CHH)(OB)	O(BNN)(CCC)	B(NCC)2(OC)	C(CC3)(CHH)(OB)	125.1990	0.000	1	125.1990	0.000	1	125.1990	0.000	1	123.4285	6.269	2	121.8757	13.615	12	121.8757	13.615	12
893	770	930	0:SP2_SP2_SP2	O	B	C	3:3:	3:3:2:	4:3:2:	B-3:C-3:	N[6]-3:N-3:O-2:	C-4:C-3:O-2:	O(BN[6]N)(CCC)	B(N[6]C[6]2)(NC[6a]H)(OC)	C(CH3)(CHH)(OB)	O(BN[6]N)(CCC)	B(N[6]C[6]2)(NC[6a]H)(OC)	C(CH3)(CHH)(OB)	121.6580	0.000	1	121.6580	0.000	1	121.6580	0.000	1	123.4285	6.269	2	121.8757	13.615	12	121.8757	13.615	12
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	2:2:2:	2:	B-3:H-1:	O-2:O-2:O-2:	O-2:	O(BOO)(H)	B(OH)3	H(OB)	O(BOO)(H)	B(OH)3	H(OB)	112.4885	3.560	68	112.4885	12.670	68	112.4885	12.670	68	112.4885	12.670	68	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:1:	2:	B-3:H-1:	C[6]-3:O-2:O-1:	O-2:	O(BC[6]O)(H)	B(C[6]C[6]2)(OH)(O)	H(OB)	O(BC[6]O)(H)	B(C[6]C[6]2)(OH)(O)	H(OB)	112.1425	5.943	2	112.1425	35.322	2	112.1425	35.322	2	113.4359	23.124	8	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:1:	2:	B-3:H-1:	C[6a]-3:O-2:O-1:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OH)(O)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OH)(O)	H(OB)	113.8670	4.941	6	113.8670	24.417	6	113.8670	24.417	6	113.4359	23.124	8	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	B-3:O-2:O-2:	O-2:	O(BBO)(H)	B(BOO)(OH)2	H(OB)	O(BBO)(H)	B(BOO)(OH)2	H(OB)	116.9052	2.299	4	116.9052	5.285	4	116.9052	5.285	4	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C-3:O-2:O-2:	O-2:	O(BCO)(H)	B(CCC)(OB)(OH)	H(OB)	O(BCO)(H)	B(CCC)(OB)(OH)	H(OB)	109.4860	0.000	1	109.4860	0.000	1	110.8926	3.916	5	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C-3:O-2:O-2:	O-2:	O(BCO)(H)	B(CCC)(OH)2	H(OB)	O(BCO)(H)	B(CCC)(OH)2	H(OB)	109.4675	0.026	2	109.4675	0.001	2	110.8926	3.916	5	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C-3:O-2:O-2:	O-2:	O(BCO)(H)	B(CCH)(OH)2	H(OB)	O(BCO)(H)	B(CCH)(OH)2	H(OB)	113.0210	0.750	2	113.0210	0.562	2	110.8926	3.916	5	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[5]-3:O-2:O-2:	O-2:	O(BC[5]O)(H)	B(C[5]N[5]2)(OH)2	H(OB)	O(BC[5]O)(H)	B(C[5]N[5]2)(OH)2	H(OB)	112.5708	4.229	4	112.5708	17.888	4	112.5708	17.888	4	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[5a]-3:O-2:O-2:	O-2:	O(BC[5a]O)(H)	B(C[5a]C[5a]N[5a])(OH)2	H(OB)	O(BC[5a]O)(H)	B(C[5a]C[5a]N[5a])(OH)2	H(OB)	110.6490	3.166	4	110.6490	10.023	4	113.6326	10.151	12	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[5a]-3:O-2:O-2:	O-2:	O(BC[5a]O)(H)	B(C[5a]C[5a]O[5a])(OH)2	H(OB)	O(BC[5a]O)(H)	B(C[5a]C[5a]O[5a])(OH)2	H(OB)	115.4270	2.097	4	115.4270	4.399	4	113.6326	10.151	12	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[5a]-3:O-2:O-2:	O-2:	O(BC[5a]O)(H)	B(C[5a]C[5a]S[5a])(OH)2	H(OB)	O(BC[5a]O)(H)	B(C[5a]C[5a]S[5a])(OH)2	H(OB)	114.8218	2.180	4	114.8218	4.750	4	113.6326	10.151	12	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6]-3:O-2:O-2:	O-2:	O(BC[6]O)(H)	B(C[6]C[6]2)(OH)2	H(OB)	O(BC[6]O)(H)	B(C[6]C[6]2)(OH)2	H(OB)	112.2803	5.241	62	112.2803	27.467	62	112.2803	27.467	62	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[5,6a]C[6a])(OH)2	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[5,6a]C[6a])(OH)2	H(OB)	113.7090	1.113	2	113.7090	1.239	2	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a,6a]C[6a])(OH)2	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a,6a]C[6a])(OH)2	H(OB)	114.6058	2.864	10	114.6058	8.203	10	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OAl)(OH)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OAl)(OH)	H(OB)	113.3135	2.678	2	113.3135	7.171	2	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OB)(OH)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OB)(OH)	H(OB)	115.1595	11.264	2	115.1595	126.867	2	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OC)(OH)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OC)(OH)	H(OB)	114.8667	5.494	4	114.8667	30.180	4	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OGe[6])(OH)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OGe[6])(OH)	H(OB)	116.0390	0.000	1	116.0390	0.000	1	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OH)2	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OH)2	H(OB)	112.8185	3.827	363	112.8185	14.649	363	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	C[6a]-3:O-2:O-2:	O-2:	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OPt)(OH)	H(OB)	O(BC[6a]O)(H)	B(C[6a]C[6a]2)(OPt)(OH)	H(OB)	108.1920	0.000	1	108.1920	0.000	1	112.9019	14.827	385	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:2:2:	2:	B-3:H-1:	O-3:O-2:O-2:	O-2:	O(BOO)(H)	B(OB[6]Mg)(OB[6])(OH)	H(OB)	O(BOO)(H)	B(OB[6]Mg)(OB[6])(OH)	H(OB)	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	112.8400	16.306	473	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:3:2:	2:	B-3:H-1:	C[6a]-3:C[6a]-3:O-2:	O-2:	O(BC[6a]2)(H)	B(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(OH)	H(OB)	O(BC[6a]2)(H)	B(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(OH)	H(OB)	109.4210	0.000	1	109.4210	0.000	1	111.4178	18.185	9	111.0593	15.184	11	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:3:2:	2:	B-3:H-1:	C[6a]-3:C[6a]-3:O-2:	O-2:	O(BC[6a]2)(H)	B(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OH)	H(OB)	O(BC[6a]2)(H)	B(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(OH)	H(OB)	107.4255	0.538	2	107.4255	0.290	2	111.4178	18.185	9	111.0593	15.184	11	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:3:2:	2:	B-3:H-1:	C[6a]-3:C[6a]-3:O-2:	O-2:	O(BC[6a]2)(H)	B(C[6a]C[6a]2)2(OH)	H(OB)	O(BC[6a]2)(H)	B(C[6a]C[6a]2)2(OH)	H(OB)	113.0813	4.306	6	113.0813	18.544	6	111.4178	18.185	9	111.0593	15.184	11	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:3:2:	2:	B-3:H-1:	C[6a]-3:O[4]-3:O-2:	O-2:	O(BC[6a]O[4])(H)	B(C[6a]C[6a]2)(O[4]Ga[4]2)(OH)	H(OB)	O(BC[6a]O[4])(H)	B(C[6a]C[6a]2)(O[4]Ga[4]2)(OH)	H(OB)	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	111.0593	15.184	11	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	3:3:2:	2:	B-3:H-1:	N[5]-3:N[5]-3:O-2:	O-2:	O(BN[5]2)(H)	B(N[5]C[5]N[5])2(OH)	H(OB)	O(BN[5]2)(H)	B(N[5]C[5]N[5])2(OH)	H(OB)	109.4440	0.000	1	109.4440	0.000	1	109.4440	0.000	1	111.0593	15.184	11	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:2:2:	2:	B-3:H-1:	C-4:O-2:O-2:	O-2:	O(BCO)(H)	B(CC[5]HH)(OH)2	H(OB)	O(BCO)(H)	B(CC[5]HH)(OH)2	H(OB)	113.5560	1.657	2	113.5560	2.747	2	111.1480	8.365	6	111.1851	14.282	24	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:2:2:	2:	B-3:H-1:	C-4:O-2:O-2:	O-2:	O(BCO)(H)	B(CRuBC)(OH)2	H(OB)	O(BCO)(H)	B(CRuBC)(OH)2	H(OB)	109.9440	2.688	4	109.9440	7.227	4	111.1480	8.365	6	111.1851	14.282	24	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:2:2:	2:	B-3:H-1:	C[5,6]-4:O-2:O-2:	O-2:	O(BC[5,6]O)(H)	B(C[5,6]C[5,6a]Si[5,6]C[6])(OH)2	H(OB)	O(BC[5,6]O)(H)	B(C[5,6]C[5,6a]Si[5,6]C[6])(OH)2	H(OB)	118.8990	4.033	2	118.8990	16.268	2	118.8990	16.268	2	111.1851	14.282	24	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:2:2:	2:	B-3:H-1:	C[5]-4:O-2:O-2:	O-2:	O(BC[5]O)(H)	B(C[5]C[5]2Fe)(OH)2	H(OB)	O(BC[5]O)(H)	B(C[5]C[5]2Fe)(OH)2	H(OB)	109.8713	3.063	14	109.8713	9.380	14	110.2348	9.129	16	111.1851	14.282	24	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:2:2:	2:	B-3:H-1:	C[5]-4:O-2:O-2:	O-2:	O(BC[5]O)(H)	B(C[5]C[5]N[5]H)(OH)2	H(OB)	O(BC[5]O)(H)	B(C[5]C[5]N[5]H)(OH)2	H(OB)	112.7790	0.453	2	112.7790	0.205	2	110.2348	9.129	16	111.1851	14.282	24	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:3:2:	2:	B-3:H-1:	C[5]-4:C[6a]-3:O-2:	O-2:	O(BC[6a]C[5])(H)	B(C[5]C[5]2Fe)(C[6a]C[6a]2)(OH)	H(OB)	O(BC[6a]C[5])(H)	B(C[5]C[5]2Fe)(C[6a]C[6a]2)(OH)	H(OB)	111.3095	3.614	2	111.3095	13.061	2	111.3095	13.061	2	111.3095	13.061	2	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:4:2:	2:	B-3:H-1:	C-4:C-4:O-2:	O-2:	O(BCC)(H)	B(CCCH)(CCHN)(OH)	H(OB)	O(BCC)(H)	B(CCCH)(CCHN)(OH)	H(OB)	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	115.5115	19.600	2	112.7105	15.913	588	112.7105	15.913	588
893	770	951	0:SP2_SP-NON_SP2	O	B	H	3:1:	4:4:2:	2:	B-3:H-1:	C[5]-4:C[5]-4:O-2:	O-2:	O(BC[5]2)(H)	B(C[5]C[5]2Fe)2(OH)	H(OB)	O(BC[5]2)(H)	B(C[5]C[5]2Fe)2(OH)	H(OB)	118.6420	0.000	1	118.6420	0.000	1	118.6420	0.000	1	115.5115	19.600	2	112.7105	15.913	588	112.7105	15.913	588
893	770	956	0:SP2_SP2_SP2	O	B	N	3:3:	3:3:2:	3:4:2:	B-3:N-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-4:O-2:	O(BC[6a]C)(NC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	O(BC[6a]C)(NC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1
893	770	956	0:SP2_SP2_SP3	O	B	N	3:3:	3:3:2:	3:4:2:	B-3:N-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-4:O-2:	O(BC[6a]C)(NC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	O(BC[6a]C)(NC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	114.7225	0.576	2	114.7225	0.332	2	114.7225	0.332	2	114.7225	0.332	2	114.2927	0.950	4	114.2927	0.950	4
893	770	956	0:SP2_SP2_SP3	O	B	N	3:3:	3:3:2:	4:4:2:	B-3:N-3:	C[6a]-3:C-3:O-2:	C-4:C-4:O-2:	O(BC[6a]C)(NCC)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(CC[6a]CH)(CC3)(OB)	O(BC[6a]C)(NCC)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	N(CC[6a]CH)(CC3)(OB)	113.8630	1.334	2	113.8630	1.778	2	113.8630	1.778	2	113.8630	1.778	2	114.2927	0.950	4	114.2927	0.950	4
893	778	930	0:SP2_SP2_SPD5	O	C[3,3]	C	5:3:	4:3:2:2:1:	2:4:1:	C[3,3]-5:C-3:	C[3x3]-4:C[3,3]-3:H[3]-2:O-2:H-1:	O-2:C-4:H-1:	O(C[3,3]C[3,3]C[3x3]H[3]H)(CCH)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H)	C(OC[3,3])(CHHN)(H)	O(C[3,3]C[3,3]C[3x3]H[3]H)(CCH)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H){1|C<4>}	C(OC[3,3])(CHHN)(H)	112.3090	0.000	1	112.3090	0.000	1	112.3090	0.000	1	112.3090	0.000	1	112.3090	0.000	1	115.3380	18.350	2
893	778	930	0:SP2_SP2_SPD5	O	C[3]	C	5:3:	2:2:4:2:1:	4:2:1:	C[3]-5:C-3:	H[3]-2:H[3]-2:C-4:O-2:H-1:	C-4:O-2:O-1:	O(C[3]H[3]2CH)(CCO)	C[3](H[3]H[3])2(CCHO)(OC)(H)	C(CC[3]HH)(OC[3])(O)	O(C[3]H[3]2CH)(CCO)	C[3](H[3]H[3])2(CCHO)(OC)(H)	C(CC[3]HH)(OC[3])(O)	118.3670	0.000	1	118.3670	0.000	1	118.3670	0.000	1	118.3670	0.000	1	118.3670	0.000	1	115.3380	18.350	2
893	786	786	0:SP3_SP3_SP3	O	B[5]	B[5]	4:4:	3:3:2:2:	3:3:2:2:	B[5]-4:B[5]-4:	C[5,6a]-3:N[5]-3:O-2:O-2:	C[5,6a]-3:N[5]-3:O-2:O-2:	O(B[5]C[5,6a]N[5]O)2	B[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OB[5])(OC[6])	B[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OB[5])(OC[6])	O(B[5]C[5,6a]N[5]O)2	B[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OB[5])(OC[6]){2|C<3>,2|C<4>,3|H<1>}	B[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OB[5])(OC[6]){2|C<3>,2|C<4>,3|H<1>}	118.8630	0.000	2	118.8630	0.000	2	118.8630	0.000	2	118.8630	0.000	2	118.8630	0.000	2	118.8630	0.000	2
893	786	856	0:SP3_SP2_SP3	O	B[5]	N[6]	4:3:	3:3:4:2:	3:3:2:	B[5]-4:N[6]-3:	C[5,6a]-3:C[5,6a]-3:C[5]-4:O-2:	C[6]-3:C[6]-3:O-2:	O(B[5]C[5,6a]2C[5])(N[6]C[6]2)	B[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(ON[6])	N[6](C[6]C[6]H)2(OB[5])	O(B[5]C[5,6a]2C[5])(N[6]C[6]2)	B[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]2Fe)(ON[6]){2|C<4>,4|C<3>,4|H<1>}	N[6](C[6]C[6]H)2(OB[5]){1|C<3>,2|H<1>}	116.0940	0.000	1	116.0940	0.000	1	116.0940	0.000	1	116.0940	0.000	1	116.0940	0.000	1	116.0940	0.000	1
893	786	930	0:SP2_SP2_SP3	O	B[5,5]	C	4:3:	4:2:2:2:	2:4:1:	B[5,5]-4:C-3:	N[5,5]-4:O[5]-2:O[5]-2:O-2:	O-2:C-4:O-1:	O(B[5,5]N[5,5]O[5]2)(CCO)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OC)	C(OB[5,5])(CH3)(O)	O(B[5,5]N[5,5]O[5]2)(CCO)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OC){2|O<1>,4|H<1>}	C(OB[5,5])(CH3)(O)	122.4935	0.620	2	122.4935	0.385	2	122.4935	0.385	2	122.4935	0.385	2	122.4935	0.385	2	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	2:2:2:2:	2:1:1:	B[5]-4:C-3:	O[5]-2:O[5]-2:O-2:O-2:	O-2:H-1:O-1:	O(B[5]O[5]2O)(CHO)	B[5](O[5]C[5])2(OC)2	C(OB[5])(H)(O)	O(B[5]O[5]2O)(CHO)	B[5](O[5]C[5])2(OC)2{4|C<4>}	C(OB[5])(H)(O)	122.3950	2.548	2	122.3950	6.494	2	122.3950	6.494	2	122.3950	6.494	2	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:2:2:1:	2:4:1:	B[5]-4:C-3:	C[5,6a]-3:Cl[5]-2:O-2:Cl-1:	O-2:P-4:O-1:	O(B[5]C[5,6a]Cl[5]Cl)(COP)	B[5](C[5,6a]C[5,6a]C[6a])(Cl[5]B[5])(OC)(Cl)	C(OB[5])(PC3)(O)	O(B[5]C[5,6a]Cl[5]Cl)(COP)	B[5](C[5,6a]C[5,6a]C[6a])(Cl[5]B[5])(OC)(Cl){2|Cl<1>,1|H<1>,2|C<3>}	C(OB[5])(PC3)(O)	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:2:2:2:	2:4:2:	B[5]-4:C-3:	O[5]-3:O[5]-2:O-2:O-2:	O-2:C-4:O-2:	O(B[5]O[5]2O)(CCO)	B[5](O[5]C[5]Co)(O[5]C[5])(OC)2	C(OB[5])(CH3)(OCo)	O(B[5]O[5]2O)(CCO)	B[5](O[5]C[5]Co)(O[5]C[5])(OC)2{4|C<4>}	C(OB[5])(CH3)(OCo)	125.8425	1.744	2	125.8425	3.043	2	125.8425	3.043	2	125.8425	3.043	2	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:2:2:2:	4:2:2:	B[5]-4:C-3:	O[5]-3:O[5]-2:O-2:O-2:	Si-4:O-2:O-2:	O(B[5]O[5]2O)(CSiO)	B[5](O[5]C[5]Cu)(O[5]C[5])(OC)2	C(SiC[6a]CC)(OB[5])(OCu)	O(B[5]O[5]2O)(CSiO)	B[5](O[5]C[5]Cu)(O[5]C[5])(OC)2{4|C<4>}	C(SiC[6a]CC)(OB[5])(OCu)	125.4330	4.079	2	125.4330	16.635	2	125.4330	16.635	2	125.4330	16.635	2	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:3:2:1:	3:2:1:	B[5]-4:C-3:	N[5,6]-3:N[5]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(B[5]N[5,6]N[5]H)(CC[6a]O)	B[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(OC)(H)	C(C[6a]C[6a]2)(OB[5])(O)	O(B[5]N[5,6]N[5]H)(CC[6a]O)	B[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(OC)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(OB[5])(O)	120.8310	0.000	1	120.8310	0.000	1	120.8310	0.000	1	120.8310	0.000	1	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:3:4:2:	2:4:1:	B[5]-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	O-2:C-4:O-1:	O(B[5]C[5,6a]C[6a]C[5])(CCO)	B[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(OC)	C(OB[5])(CH3)(O)	O(B[5]C[5,6a]C[6a]C[5])(CCO)	B[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(OC){2|C<4>,3|F<1>,4|C<3>}	C(OB[5])(CH3)(O)	123.5030	0.000	1	123.5030	0.000	1	123.5030	0.000	1	123.5030	0.000	1	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	3:4:4:2:	3:2:3:	B[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:O-2:	C[6a]-3:O-2:C-3:	O(B[5]C[6a]C[5]2)(CC[6a]C)	B[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]P[5]CH)(OC)	C(C[6a]C[6a]2)(OB[5])(CCH)	O(B[5]C[6a]C[5]2)(CC[6a]C)	B[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]P[5]CH)(OC){1|C<4>,2|F<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(OB[5])(CCH)	123.5250	0.000	1	123.5250	0.000	1	123.5250	0.000	1	123.5250	0.000	1	123.7964	6.526	14	123.6336	5.880	16
893	786	930	0:SP2_SP2_SP3	O	B[5]	C	4:3:	6:3:2:2:	2:4:1:	B[5]-4:C-3:	C[5x3,6x5,20x6]-6:N[5]-3:O-2:O-2:	O-2:C-4:O-1:	O(B[5]C[5x3,6x5,20x6]N[5]O)(CCO)	B[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]C[5])(OC)2	C(OB[5])(CH3)(O)	O(B[5]C[5x3,6x5,20x6]N[5]O)(CCO)	B[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]C[5])(OC)2{1|C<4>,2|C<3>,4|H<1>,5|B<6>}	C(OB[5])(CH3)(O)	123.2728	3.153	4	123.2728	9.943	4	123.2728	9.943	4	123.2728	9.943	4	123.7964	6.526	14	123.6336	5.880	16
893	786	951	0:SP3_SP-NON_SP3	O	B[5,5]	H	4:1:	3:4:2:2:	2:	B[5,5]-4:H-1:	C[5,6a]-3:N[3x5]-4:O[5]-2:O-2:	O-2:	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH)	H(OB[5,5])	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH){1|C<4>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	H(OB[5,5])	112.6420	0.943	2	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	113.3861	12.451	8
893	786	951	0:SP3_SP-NON_SP3	O	B[5,5]	H	4:1:	3:4:2:2:	2:	B[5,5]-4:H-1:	C[5,6a]-3:N[3x5]-4:O[5]-2:O-2:	O-2:	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH)	H(OB[5,5])	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	H(OB[5,5])	117.1860	0.000	1	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	113.3861	12.451	8
893	786	951	0:SP3_SP-NON_SP3	O	B[5,5]	H	4:1:	3:4:2:2:	2:	B[5,5]-4:H-1:	C[5,6a]-3:N[3x5]-4:O[5]-2:O-2:	O-2:	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH)	H(OB[5,5])	O(B[5,5]C[5,6a]N[3x5]O[5])(H)	B[5,5](C[5,6a]C[5,6a]C[6a])(N[3x5]C[5,5]2H)(O[5]C[5])(OH){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	H(OB[5,5])	114.5510	0.000	1	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	114.2553	4.924	4	113.3861	12.451	8
893	786	951	0:SP3_SP-NON_SP3	O	B[5]	H	4:1:	2:2:4:2:	2:	B[5]-4:H-1:	O[5]-2:O[5]-2:C-4:O-2:	O-2:	O(B[5]O[5]2C)(H)	B[5](O[5]C[5])2(CH3)(OH)	H(OB[5])	O(B[5]O[5]2C)(H)	B[5](O[5]C[5])2(CH3)(OH){1|C<3>,1|O<1>}	H(OB[5])	106.6740	0.000	1	106.6740	0.000	1	106.6740	0.000	1	106.6740	0.000	1	112.5170	22.113	4	113.3861	12.451	8
893	786	951	0:SP3_SP-NON_SP3	O	B[5]	H	4:1:	3:2:2:2:	2:	B[5]-4:H-1:	C[5,6a]-3:O[5]-2:O-2:O-2:	O-2:	O(B[5]C[5,6a]O[5]O)(H)	B[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)2	H(OB[5])	O(B[5]C[5,6a]O[5]O)(H)	B[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)2{2|C<3>,3|H<1>}	H(OB[5])	113.1395	3.207	2	113.1395	10.283	2	113.1395	10.283	2	113.1395	10.283	2	112.5170	22.113	4	113.3861	12.451	8
893	786	951	0:SP3_SP-NON_SP3	O	B[5]	H	4:1:	3:2:3:2:	2:	B[5]-4:H-1:	C[5,6a]-3:O[5]-2:O-3:O-2:	O-2:	O(B[5]C[5,6a]O[5]O)(H)	B[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(OHH)(OH)	H(OB[5])	O(B[5]C[5,6a]O[5]O)(H)	B[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(OHH)(OH){1|F<1>,1|O<2>,2|C<3>}	H(OB[5])	117.1150	0.000	1	117.1150	0.000	1	117.1150	0.000	1	117.1150	0.000	1	112.5170	22.113	4	113.3861	12.451	8
893	786	952	0:SP3_SP3_SP3	O	B[5,5]	S	4:4:	3:3:4:2:	2:4:1:1:	B[5,5]-4:S-4:	N[5,6]-3:N[5,6]-3:B[5,5]-4:O-2:	O-2:C-4:O-1:O-1:	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	B[5,5](N[5,6]C[5,6,6]C[6])2(B[5,5]N[5,6]2O)(OS)	S(OB[5,5])(CF3)(O)2	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	B[5,5](N[5,6]C[5,6,6]C[6])2(B[5,5]N[5,6]2O)(OS){2|N<3>,4|C<4>,4|H<1>}	S(OB[5,5])(CF3)(O)2	129.5940	0.844	2	129.5940	0.713	2	129.5940	0.713	2	129.5940	0.713	2	129.5940	0.713	2	129.8357	0.532	3
893	786	952	0:SP3_SP3_SP3	O	B[5]	S	4:4:	3:3:4:2:	2:4:1:1:	B[5]-4:S-4:	C[5,6a]-3:C[6a]-3:C[5]-4:O-2:	O-2:C-4:O-1:O-1:	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	B[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(OS)	S(OB[5])(CF3)(O)2	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	B[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HH)(OS){2|C<4>,3|F<1>,4|C<3>}	S(OB[5])(CF3)(O)2	130.3190	0.000	1	130.3190	0.000	1	130.3190	0.000	1	130.3190	0.000	1	130.3190	0.000	1	129.8357	0.532	3
893	786	992	0:SP3_SP3_SP3	O	B[5]	P	4:4:	2:2:2:2:	3:3:2:2:	B[5]-4:P-4:	O[5]-2:O[5]-2:O-2:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(B[5]O[5]2O)(PC[6a]2O)	B[5](O[5]C[5])2(OP)2	P(C[6a]C[6a]2)2(OB[5])(OLi)	O(B[5]O[5]2O)(PC[6a]2O)	B[5](O[5]C[5])2(OP)2{2|O<1>}	P(C[6a]C[6a]2)2(OB[5])(OLi)	131.8950	0.000	1	131.8950	0.000	1	131.8950	0.000	1	131.8950	0.000	1	133.4582	3.275	5	133.4582	3.275	5
893	786	992	0:SP3_SP3_SP3	O	B[5]	P	4:4:	2:2:2:2:	3:3:2:3:	B[5]-4:P-4:	O[5]-2:O[5]-2:O-2:O-2:	C[6a]-3:C[6a]-3:O-2:O-3:	O(B[5]O[5]2O)(PC[6a]2O)	B[5](O[5]C[5])2(OP)2	P(C[6a]C[6a]2)2(OB[5])(OLi2)	O(B[5]O[5]2O)(PC[6a]2O)	B[5](O[5]C[5])2(OP)2{2|O<1>}	P(C[6a]C[6a]2)2(OB[5])(OLi2)	131.6540	0.000	1	131.6540	0.000	1	131.6540	0.000	1	131.6540	0.000	1	133.4582	3.275	5	133.4582	3.275	5
893	786	992	0:SP3_SP3_SP3	O	B[5]	P	4:4:	3:3:3:2:	2:4:4:4:	B[5]-4:P-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-2:	O-2:C-4:C-4:C-4:	O(B[5]C[5,6a]2C[6a])(PC3)	B[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OP)	P(OB[5])(CCHH)3	O(B[5]C[5,6a]2C[6a])(PC3)	B[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(OP){4|H<1>,6|C<3>}	P(OB[5])(CCHH)3	135.3265	0.531	2	135.3265	0.282	2	135.3265	0.282	2	134.5807	1.810	3	133.4582	3.275	5	133.4582	3.275	5
893	786	992	0:SP3_SP3_SP3	O	B[5]	P	4:4:	3:3:3:2:	2:4:4:4:	B[5]-4:P-4:	C[5]-3:C[5]-3:C[6a]-3:O-2:	O-2:C-4:C-4:C-4:	O(B[5]C[6a]C[5]2)(PC3)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(OP)	P(OB[5])(CCHH)3	O(B[5]C[6a]C[5]2)(PC3)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(OP){2|H<1>,8|C<3>}	P(OB[5])(CCHH)3	133.0890	0.000	1	133.0890	0.000	1	133.0890	0.000	1	134.5807	1.810	3	133.4582	3.275	5	133.4582	3.275	5
893	794	930	0:SP2_SP2_SPD5	O	C[4]	C	5:3:	3:2:2:1:1:	2:4:1:	C[4]-5:C-3:	C[3,4]-3:C[4]-2:O-2:H-1:H-1:	O-2:C-4:H-1:	O(C[4]C[3,4]C[4]HH)(CCH)	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2	C(OC[4])(CHHO)(H)	O(C[4]C[3,4]C[4]HH)(CCH)	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2{1|C<5>}	C(OC[4])(CHHO)(H)	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1
893	810	930	0:SP2_SP-NON_SP2	O	Br	C	3:3:	3:2:2:	4:2:1:	Br-3:C-3:	C[6a]-3:O-2:O-2:	C-4:O-2:O-1:	O(BrC[6a]O)(CCO)	Br(C[6a]C[6a]2)(OC)2	C(CH3)(OBr)(O)	O(BrC[6a]O)(CCO)	Br(C[6a]C[6a]2)(OC)2	C(CH3)(OBr)(O)	108.7530	0.390	2	108.7530	0.152	2	108.7530	0.152	2	108.7530	0.152	2	108.7530	0.152	2	108.7530	0.152	2
893	811	811	0:SP3_SP3_SP3	O	B[6a]	B[6a]	4:4:	3:3:3:2:	3:3:3:2:	B[6a]-4:B[6a]-4:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	O(B[6a]C[5a,6a]N[5a,6a]C[6a])2	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a])	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a])	O(B[6a]C[5a,6a]N[5a,6a]C[6a])2	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	128.9635	1.160	2	128.9635	1.346	2	128.9635	1.346	2	128.9635	1.346	2	128.9635	1.346	2	128.9635	1.346	2
893	811	856	0:SP3_SP3_SP3	O	B[6a]	N[6]	4:3:	3:3:3:2:	4:4:2:	B[6a]-4:N[6]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	C[6]-4:C[6]-4:O-2:	O(B[6a]C[5a,6a]N[5a,6a]C[6a])(N[6]C[6]2)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6])	N[6](C[6]C[6]CC)2(OB[6a])	O(B[6a]C[5a,6a]N[5a,6a]C[6a])(N[6]C[6]2)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[6](C[6]C[6]CC)2(OB[6a]){1|C<4>,4|H<1>}	122.8480	0.406	2	122.8480	0.165	2	122.8480	0.165	2	122.8480	0.165	2	122.8480	0.165	2	122.8480	0.165	2
893	811	892	0:SP3_SP3_SP3	O	B[6a]	N	4:4:	3:2:2:2:	4:2:1:1:	B[6a]-4:N-4:	C[6a]-3:O[6a]-2:O[6a]-2:O-2:	C[6]-4:O-2:H-1:H-1:	O(B[6a]C[6a]O[6a]2)(NC[6]HH)	B[6a](C[6a]C[6a]2)(O[6a]B[6a])2(ON)	N(C[6]C[6]2H)(OB[6a])(H)2	O(B[6a]C[6a]O[6a]2)(NC[6]HH)	B[6a](C[6a]C[6a]2)(O[6a]B[6a])2(ON){1|O<2>,2|H<1>,4|C<3>}	N(C[6]C[6]2H)(OB[6a])(H)2	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1
893	811	927	0:SP2_SP2_SP3	O	B[6a]	B[6a]	4:3:	2:2:2:2:	2:2:2:	B[6a]-4:B[6a]-3:	O[6a]-2:O[6a]-2:O-2:O-2:	O[6a]-2:O[6a]-2:O-2:	O(B[6a]O[6a]2O)(B[6a]O[6a]2)	B[6a](O[6a]B[6a])2(OB[6a])(OH)	B[6a](O[6a]B[6a,6a])(O[6a]B[6a])(OB[6a])	O(B[6a]O[6a]2O)(B[6a]O[6a]2)	B[6a](O[6a]B[6a])2(OB[6a])(OH){3|O<2>}	B[6a](O[6a]B[6a,6a])(O[6a]B[6a])(OB[6a]){4|O<2>}	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1
893	811	930	0:SP2_SP2_SP3	O	B[6a]	C	4:3:	2:2:2:2:	2:4:1:	B[6a]-4:C-3:	O[6a]-2:O[6a]-2:O-2:O-2:	O-2:C-4:O-1:	O(B[6a]O[6a]2O)(CCO)	B[6a](O[6a]C[6,6a])(O[6a]C[6a])(OC)2	C(OB[6a])(CH3)(O)	O(B[6a]O[6a]2O)(CCO)	B[6a](O[6a]C[6,6a])(O[6a]C[6a])(OC)2{1|O<1>,2|C<3>}	C(OB[6a])(CH3)(O)	119.7370	0.156	2	119.7370	0.024	2	119.7370	0.024	2	119.7370	0.024	2	119.7370	0.024	2	119.7370	0.024	2
893	811	951	0:SP3_SP-NON_SP3	O	B[6a]	H	4:1:	2:2:2:2:	2:	B[6a]-4:H-1:	O[6a]-2:O[6a]-2:O-2:O-2:	O-2:	O(B[6a]O[6a]2O)(H)	B[6a](O[6a]B[6a])2(OB[6a])(OH)	H(OB[6a])	O(B[6a]O[6a]2O)(H)	B[6a](O[6a]B[6a])2(OB[6a])(OH){3|O<2>}	H(OB[6a])	114.7660	0.000	1	114.7660	0.000	1	111.2467	9.289	3	111.2467	9.289	3	113.4663	12.382	6	113.4663	12.382	6
893	811	951	0:SP3_SP-NON_SP3	O	B[6a]	H	4:1:	2:2:2:2:	2:	B[6a]-4:H-1:	O[6a]-2:O[6a]-2:O-2:O-2:	O-2:	O(B[6a]O[6a]2O)(H)	B[6a](O[6a]B[6a])2(OH)2	H(OB[6a])	O(B[6a]O[6a]2O)(H)	B[6a](O[6a]B[6a])2(OH)2{3|O<2>}	H(OB[6a])	109.4870	0.007	2	109.4870	0.000	2	111.2467	9.289	3	111.2467	9.289	3	113.4663	12.382	6	113.4663	12.382	6
893	811	951	0:SP3_SP-NON_SP3	O	B[6a]	H	4:1:	2:2:3:2:	2:	B[6a]-4:H-1:	O[6a]-2:O[6a]-2:C[6]-3:O-2:	O-2:	O(B[6a]O[6a]2C[6])(H)	B[6a](O[6a]C[6a,6a])(O[6a]C[6a])(C[6]C[6]2)(OH)	H(OB[6a])	O(B[6a]O[6a]2C[6])(H)	B[6a](O[6a]C[6a,6a])(O[6a]C[6a])(C[6]C[6]2)(OH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(OB[6a])	115.6860	2.624	3	115.6860	6.884	3	115.6860	6.884	3	115.6860	6.884	3	113.4663	12.382	6	113.4663	12.382	6
893	813	930	0:SP2_SP2_SP2	O	N[5a]	C	3:3:	3:2:2:	3:2:1:	N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-2:O-2:	C[6]-3:O-2:O-1:	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C(C[6]C[6]2)(ON[5a])(O)	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C(C[6]C[6]2)(ON[5a])(O)	113.2540	0.000	1	113.2540	0.000	1	113.2540	0.000	1	112.7950	0.421	2	112.1417	1.491	3	112.1417	1.491	3
893	813	930	0:SP2_SP2_SP2	O	N[5a]	C	3:3:	3:2:2:	3:2:1:	N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-2:O-2:	C[6a]-3:O-2:O-1:	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C(C[6a]C[6a]2)(ON[5a])(O)	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(ON[5a])(O)	112.3360	0.000	1	112.3360	0.000	1	112.3360	0.000	1	112.7950	0.421	2	112.1417	1.491	3	112.1417	1.491	3
893	813	930	0:SP2_SP2_SP2	O	N[5a]	C	3:3:	3:2:2:	4:2:1:	N[5a]-3:C-3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5]-4:O-2:O-1:	O(N[5a]C[5a,6a]N[5a])(CC[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C(C[5]C[5]2Fe)(ON[5a])(O)	O(N[5a]C[5a,6a]N[5a])(CC[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C(C[5]C[5]2Fe)(ON[5a])(O)	110.8350	0.000	1	110.8350	0.000	1	110.8350	0.000	1	110.8350	0.000	1	112.1417	1.491	3	112.1417	1.491	3
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	2:2:2:	2:	N[5a]-3:H-1:	N[5a]-2:N[5a]-2:O-2:	O-2:	O(N[5a]N[5a]2)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]N[5a]2)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(OH){1|N<3>}	H(ON[5a])	105.3490	0.000	1	105.3490	0.000	1	105.3490	0.000	1	105.3490	0.000	1	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH){1|H<1>,2|C<3>}	H(ON[5a])	109.4520	0.000	1	109.4520	0.000	1	107.0163	4.451	3	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OH){2|C<3>}	H(ON[5a])	105.7985	0.054	2	105.7985	0.003	2	107.0163	4.451	3	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|C<3>,1|N<2>}	H(ON[5a])	106.5620	0.687	2	105.7630	43.284	17	105.9689	41.501	18	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|N<2>,1|N<3>}	H(ON[5a])	105.5452	7.275	14	105.7630	43.284	17	105.9689	41.501	18	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){2|N<2>}	H(ON[5a])	107.2130	0.000	1	105.7630	43.284	17	105.9689	41.501	18	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:2:2:	2:	N[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	O-2:	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OH)	H(ON[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OH)	H(ON[5a])	109.4690	0.000	1	109.4690	0.000	1	105.9689	41.501	18	106.1185	35.862	21	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:O-2:	O-2:	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	H(ON[5a])	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	H(ON[5a])	109.4995	0.008	2	109.4995	0.000	2	106.3388	13.843	4	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:O-2:	O-2:	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH)	H(ON[5a])	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH){1|C<4>,3|C<3>,3|H<1>}	H(ON[5a])	103.1780	1.252	2	103.1780	1.566	2	106.3388	13.843	4	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH)	H(ON[5a])	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH){1|H<1>,5|C<3>}	H(ON[5a])	109.4760	0.000	1	109.4760	0.000	1	107.2640	9.786	2	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH)	H(ON[5a])	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH){1|H<1>,3|C<3>}	H(ON[5a])	105.0520	0.000	1	105.0520	0.000	1	107.2640	9.786	2	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a,6a]O)2(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a,6a]O)2(OH){2|C<3>}	H(ON[5a])	104.9950	0.000	1	104.9950	0.000	1	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH){1|C<4>,1|P<4>}	H(ON[5a])	109.4700	0.000	1	109.4700	0.000	1	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)2(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	H(ON[5a])	101.8110	0.000	1	101.8110	0.000	1	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH){1|C<4>,1|H<1>,2|C<3>}	H(ON[5a])	109.4710	0.000	1	109.4710	0.000	1	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH){1|H<1>}	H(ON[5a])	105.0845	0.327	2	105.0845	0.107	2	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	813	951	0:SP3_SP-NON_SP2	O	N[5a]	H	3:1:	3:3:2:	2:	N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	O-2:	O(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH)	H(ON[5a])	O(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	H(ON[5a])	103.4320	0.000	1	103.4320	0.000	1	105.6211	8.337	7	106.0947	8.823	13	106.0877	24.226	35	106.0877	24.226	35
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	3:3:2:	2:4:4:1:	C[5]-3:Si-4:	C[5]-3:C[5]-3:O-2:	O-2:C-4:C-4:O-1:	O(C[5]C[5]2)(SiCCO)	C[5](C[5]C[5]H)(C[5]O[5]O)(OSi)	Si(OC[5])(CC3)2(O)	O(C[5]C[5]2)(SiCCO)	C[5](C[5]C[5]H)(C[5]O[5]O)(OSi){1|C<3>,1|C<4>}	Si(OC[5])(CC3)2(O)	134.2400	0.000	1	134.2400	0.000	1	134.2400	0.000	1	134.2400	0.000	1	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	3:3:2:	2:4:4:2:	C[5]-3:Si-4:	C[5]-3:C[5]-3:O-2:	O-2:C-4:C-4:O-2:	O(C[5]C[5]2)(SiCCO)	C[5](C[5]C[5]H)(C[5]O[5]O)(OSi)	Si(OC[5])(CC3)2(OH)	O(C[5]C[5]2)(SiCCO)	C[5](C[5]C[5]H)(C[5]O[5]O)(OSi){1|C<3>,1|C<4>}	Si(OC[5])(CC3)2(OH)	130.1510	1.890	3	130.1510	3.573	3	130.1510	3.573	3	130.1510	3.573	3	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	3:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5]-3:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]C)(C[5]P[5]C)(OSi)	Si(OC[5])(CH3)3	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]C)(C[5]P[5]C)(OSi){1|C<4>,1|H<1>}	Si(OC[5])(CH3)3	136.6925	1.742	2	136.6925	3.033	2	132.7057	49.201	3	131.4178	27.710	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	3:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5]-3:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]C)2(OSi)	Si(OC[5])(CC3)(CH3)2	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]C)2(OSi){4|H<1>}	Si(OC[5])(CC3)(CH3)2	124.7320	0.000	1	124.7320	0.000	1	132.7057	49.201	3	131.4178	27.710	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	3:3:2:	2:4:4:4:	C[5]-3:Si-4:	P[5,5]-3:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]P[5,5]C[5])(SiC3)	C[5](P[5,5]P[5,5]C[5])(C[5]C[5]C)(OSi)	Si(OC[5])(CH3)3	O(C[5]P[5,5]C[5])(SiC3)	C[5](P[5,5]P[5,5]C[5])(C[5]C[5]C)(OSi){2|C<3>,2|C<4>,2|H<1>}	Si(OC[5])(CH3)3	129.4860	0.000	2	129.4860	0.000	2	129.4860	0.000	2	131.4178	27.710	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	4:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5,5,6]-4:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5,5,6]C[5])(SiC3)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(OSi)	Si(OC[5])(CH3)3	O(C[5]C[5,5,6]C[5])(SiC3)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(OSi){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	Si(OC[5])(CH3)3	131.3880	0.000	1	131.3880	0.000	1	131.3880	0.000	1	130.6282	31.128	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	4:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5,5]-4:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5,5]C[5])(SiC3)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi)	Si(OC[5])(CCCH)3	O(C[5]C[5,5]C[5])(SiC3)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi){1|S<4>,2|H<1>,3|C<3>}	Si(OC[5])(CCCH)3	126.7890	0.000	1	126.7890	0.000	1	126.7890	0.000	1	130.6282	31.128	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	4:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5]-4:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(OSi)	Si(OC[5])(CC3)(CH3)2	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(OSi){1|C<3>,1|N<3>,2|H<1>}	Si(OC[5])(CC3)(CH3)2	135.5270	4.008	2	135.5270	16.063	2	131.6547	53.016	3	130.6282	31.128	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	3:4:	4:3:2:	2:4:4:4:	C[5]-3:Si-4:	C[5]-4:C[5]-3:O-2:	O-2:C-4:C-4:C-4:	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]2H)(C[5]C[5]C)(OSi)	Si(OC[5])(CC3)(CH3)2	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]2H)(C[5]C[5]C)(OSi){1|C<3>,2|C<4>,4|H<1>}	Si(OC[5])(CC3)(CH3)2	123.9100	0.000	1	123.9100	0.000	1	131.6547	53.016	3	130.6282	31.128	5	130.7261	20.065	15	130.7261	20.065	15
893	818	880	0:SP2_SP2_SP3	O	C[5]	Si	4:3:	3:3:2:	3:3:2:4:	Si-4:C[5]-3:	C[5]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:O-2:C-4:	O(SiC[6a]2C)(C[5]C[5]2)	C[5](C[5]C[5,6]H)(C[5]C[5,6]O)(OSi)	Si(C[6a]C[6a]2)2(OC[5])(CC3)	O(SiC[6a]2C)(C[5]C[5]2)	C[5](C[5]C[5,6]H)(C[5]C[5,6]O)(OSi){1|H<1>,3|C<4>}	Si(C[6a]C[6a]2)2(OC[5])(CC3)	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	130.7261	20.065	15	130.7261	20.065	15
893	818	885	0:SP2_SP-NON_SP2	O	C[5]	Ga[5]	3:4:	3:3:2:	3:3:2:2:	C[5]-3:Ga[5]-4:	C[5,6a]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:O-2:O-2:	O(C[5]C[5,6a]C[5])(Ga[5]N[5]2O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(OGa[5])	Ga[5](N[5]C[5,5]C[6a])2(OGa[5])(OC[5])	O(C[5]C[5,6a]C[5])(Ga[5]N[5]2O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(OGa[5]){1|H<1>,3|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(OGa[5])(OC[5]){6|C<3>}	128.3920	0.000	1	128.3920	0.000	1	128.3920	0.000	1	128.3920	0.000	1	128.3920	0.000	1	128.3920	0.000	1
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	2:2:2:	3:2:1:	C[5]-3:C-3:	P[5]-2:P[5]-2:O-2:	C[6a]-3:O-2:O-1:	O(C[5]P[5]2)(CC[6a]O)	C[5](P[5]C[5])(P[5]O[5])(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]P[5]2)(CC[6a]O)	C[5](P[5]C[5])(P[5]O[5])(OC){1|C<3>}	C(C[6a]C[6a]2)(OC[5])(O)	116.0290	0.000	1	116.0290	0.000	1	117.4265	3.906	2	117.4265	3.906	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	2:2:2:	3:2:1:	C[5]-3:C-3:	P[5]-2:P[5]-2:O-2:	C[6a]-3:O-2:O-1:	O(C[5]P[5]2)(CC[6a]O)	C[5](P[5]C[5])(P[5]S[5])(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]P[5]2)(CC[6a]O)	C[5](P[5]C[5])(P[5]S[5])(OC){1|C<3>}	C(C[6a]C[6a]2)(OC[5])(O)	118.8240	0.000	1	118.8240	0.000	1	117.4265	3.906	2	117.4265	3.906	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	2:1:1:	C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	O-2:C-1:H-1:	O(C[5]C[5]2)(CCH)	C[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C(OC[5])(C)(H)	O(C[5]C[5]2)(CCH)	C[5](C[5]C[5]H)(C[5]N[5]C)(OC){2|C<3>}	C(OC[5])(C)(H)	115.0880	0.000	1	115.0880	0.000	1	115.0880	0.000	1	116.2685	2.787	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	2:1:1:	C[5]-3:C-3:	N[5]-3:C[5]-3:O-2:	O-2:C-1:O-1:	O(C[5]C[5]N[5])(CCO)	C[5](N[5]C[5,6]C[6])(C[5]C[5,6]O)(OC)	C(OC[5])(C)(O)	O(C[5]C[5]N[5])(CCO)	C[5](N[5]C[5,6]C[6])(C[5]C[5,6]O)(OC){2|C<2>,2|N<2>}	C(OC[5])(C)(O)	117.4490	0.000	1	117.4490	0.000	1	117.4490	0.000	1	116.2685	2.787	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	2:4:1:	C[5]-3:C-3:	C[5,6]-3:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[5,6]N[6])(C[5]C[5]C)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[5,6]N[6])(C[5]C[5]C)(OC){1|C<4>,2|C<3>,2|H<1>}	C(OC[5])(CH3)(O)	116.3325	0.442	2	116.3325	0.195	2	116.3325	0.195	2	117.0837	0.820	4	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(OC){2|C<3>}	C(OC[5])(CH3)(O)	117.7730	0.000	1	117.7730	0.000	1	117.8350	0.008	2	117.0837	0.820	4	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(OC){1|C<4>,1|O<1>,2|C<3>}	C(OC[5])(CH3)(O)	117.8970	0.000	1	117.8970	0.000	1	117.8350	0.008	2	117.0837	0.820	4	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	3:2:1:	C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5]H)(C[5]O[5]C)(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5]H)(C[5]O[5]C)(OC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	118.8350	0.000	1	118.8350	0.000	1	118.3310	0.508	2	118.3310	0.508	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	3:2:1:	C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(OC){1|C<4>,1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(OC[5])(O)	117.8270	0.000	1	117.8270	0.000	1	118.3310	0.508	2	118.3310	0.508	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	4:2:1:	C-3:C[5]-3:	C[5]-3:C[5]-3:O-2:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(C[5]C[5]2)	C[5](C[5]C[5]C)(C[5]C[5]O)(OC)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	O(CC[5,5,6]O)(C[5]C[5]2)	C[5](C[5]C[5]C)(C[5]C[5]O)(OC){1|C<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	114.8030	0.313	2	116.0823	4.959	3	116.0823	4.959	3	116.0823	4.959	3	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	3:3:2:	4:2:1:	C-3:C[5]-3:	C[5]-3:C[5]-3:O-2:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(C[5]C[5]2)	C[5](C[5]C[5]C)(C[5]C[5]O)(OC)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	O(CC[5,5,6]O)(C[5]C[5]2)	C[5](C[5]C[5]C)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	118.6410	0.000	1	116.0823	4.959	3	116.0823	4.959	3	116.0823	4.959	3	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:3:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	O-2:C-3:O-1:	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC)	C(OC[5])(CCH)(O)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(OC[5])(CCH)(O)	116.7600	0.000	1	116.7600	0.000	1	118.1110	3.650	2	118.1110	3.650	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:3:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	O-2:C-3:O-1:	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C(OC[5])(CCC)(O)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(OC[5])(CCC)(O)	119.4620	0.000	1	119.4620	0.000	1	118.1110	3.650	2	118.1110	3.650	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5,5,6]C[5])(CCO)	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5,5,6]C[5])(CCO)	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC){1|C<3>,4|C<4>,4|H<1>}	C(OC[5])(CH3)(O)	121.8180	0.914	2	121.8180	0.835	2	121.8180	0.835	2	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC){1|C<4>,2|C<3>,3|H<1>}	C(OC[5])(CH3)(O)	121.0500	0.000	1	121.0500	0.000	1	120.4385	0.748	2	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(OC[5])(CH3)(O)	119.8270	0.000	1	119.8270	0.000	1	120.4385	0.748	2	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC){1|C<3>,1|C<4>,2|H<1>}	C(OC[5])(CH3)(O)	117.3760	0.129	2	117.3760	0.017	2	117.8716	1.909	7	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(OC[5])(CH3)(O)	118.9775	2.542	2	118.1723	5.176	3	117.8716	1.909	7	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC){1|N<3>,2|H<1>,3|C<3>}	C(OC[5])(CH3)(O)	116.5620	0.000	1	118.1723	5.176	3	117.8716	1.909	7	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[5a])(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[5a])(OC){6|C<3>}	C(OC[5])(CH3)(O)	118.3160	0.000	1	118.3160	0.000	1	117.8716	1.909	7	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	2:4:1:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	O-2:C-4:O-1:	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(OC){2|C<3>}	C(OC[5])(CH3)(O)	117.5160	0.000	1	117.5160	0.000	1	117.8716	1.909	7	119.0558	4.194	11	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:1:	C[5]-3:C-3:	C[3,5,5]-4:C[5,6]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5,6]C[5,6]C[6])(OC){4|C<4>,7|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	119.2030	0.000	1	119.2030	0.000	1	119.2030	0.000	1	118.8315	1.595	6	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:1:	C[5]-3:C-3:	C[5,5]-4:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5,5]C[5])(CC[6a]O)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5,5]C[5])(CC[6a]O)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	118.8315	1.595	6	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	120.2100	0.000	1	120.2100	0.000	1	118.9857	2.255	4	118.8315	1.595	6	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC){1|O<1>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	117.7215	0.607	2	117.7215	0.369	2	118.9857	2.255	4	118.8315	1.595	6	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-3:O-2:	C[6a]-3:O-2:O-1:	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C(C[6a]C[6a]2)(OC[5])(O)	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(OC[5])(O)	120.2900	0.000	1	120.2900	0.000	1	118.9857	2.255	4	118.8315	1.595	6	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	3:2:2:	C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	C-3:O-2:C-2:	O(C[5]C[5]2)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]H)(OC)	C(CC[6a]H)(OC[5])(CC)	O(C[5]C[5]2)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]H)(OC){1|O<1>,2|H<1>}	C(CC[6a]H)(OC[5])(CC)	114.8160	0.000	1	114.8160	0.000	1	114.8160	0.000	1	114.8160	0.000	1	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	4:2:1:	C[5]-3:C-3:	C[4,5]-4:C[5]-3:O-2:	C-4:O-2:O-1:	O(C[5]C[4,5]C[5])(CCO)	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC)	C(CC[6a]2H)(OC[5])(O)	O(C[5]C[4,5]C[5])(CCO)	C[5](C[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]C[6a])(OC){1|C<4>,7|C<3>}	C(CC[6a]2H)(OC[5])(O)	116.7470	0.000	1	116.7470	0.000	1	116.7470	0.000	1	117.7175	1.884	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:3:2:	4:2:1:	C[5]-3:C-3:	C[5,5]-4:C[5]-3:O-2:	C-4:O-2:O-1:	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC)	C(CC[6a]CH)(OC[5])(O)	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(CC[6a]CH)(OC[5])(O)	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	117.7175	1.884	2	117.9763	3.523	36	117.9763	3.523	36
893	818	930	0:SP2_SP2_SP2	O	C[5]	C	3:3:	4:4:2:	2:4:1:	C[5]-3:C-3:	C[5,5]-4:C[5]-4:O-2:	O-2:C-4:O-1:	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)	C(OC[5])(CH3)(O)	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC){1|H<1>,1|N<3>,2|C<3>}	C(OC[5])(CH3)(O)	117.4350	0.000	1	117.4350	0.000	1	117.4350	0.000	1	117.4350	0.000	1	117.9763	3.523	36	117.9763	3.523	36