466	762	952	0:SP3_SP2_SP3	C[6,6]	C[6]	S	4:3:3:4:	3:4:1:	4:3:1:1:	C[6,6]-4:C[6]-3:C[6]-3:S-4:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]S)(O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]S)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	104.3102	2.083	5	104.3102	4.341	5	104.3102	4.341	5	104.3102	4.341	5	106.2641	8.239	12	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6,6]	C[6]	S	4:3:3:4:	4:3:4:	4:3:1:1:	C[6,6]-4:C[6]-3:C[6]-3:S-4:	C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]S)(C[6]C[6,6a]H)(CH3)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]S)(C[6]C[6,6a]H)(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	109.1080	0.874	5	109.1080	0.764	5	109.1080	0.764	5	109.1080	0.764	5	106.2641	8.239	12	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6,6]	C[6]	S	4:3:4:4:	3:4:1:	4:4:1:1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:C-4:O-1:O-1:	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]S)(O)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]S)(O){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	104.6640	0.000	1	104.6640	0.000	1	104.6640	0.000	1	104.6640	0.000	1	106.2641	8.239	12	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6,6]	C[6]	S	4:3:4:4:	4:3:1:	4:3:1:1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	C[6,6]-4:N[6,6]-3:O-1:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]S)(N[6,6]C[6,6]C[6])(O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]S)(N[6,6]C[6,6]C[6])(O){2|C<3>,4|C<4>,5|H<1>}	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	103.4140	0.000	1	103.4140	0.000	1	103.4140	0.000	1	103.4140	0.000	1	106.2641	8.239	12	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:3:4:1:	3:4:1:	4:3:1:1:	C[6,6a]-3:C[6]-3:S-4:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]HS)(O)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]HS)(O){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:3:4:4:	4:3:1:	3:4:1:1:	C[6]-3:C[6]-3:S-4:C-4:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3)	C[6](C[6]C[6]CS)(C[6]C[6]C)(H)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3){1|C<3>,2|C<4>}	C[6](C[6]C[6]CS)(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	108.4025	0.135	2	108.4025	0.018	2	108.4025	0.018	2	108.4025	0.018	2	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:3:4:4:	4:3:1:	4:4:1:1:	C[6]-3:C[6]-3:C-4:S-4:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]N[6]O)2(CHSS)(SCOO)	C[6](C[6]C[6]CS)(N[6]C[6]C)(O)	S(C[6]C[6]2C)(CH3)(O)2	C[6](C[6]N[6]O)2(CHSS)(SCOO){1|C<3>,2|C<4>}	C[6](C[6]C[6]CS)(N[6]C[6]C)(O){1|N<3>,2|O<1>}	S(C[6]C[6]2C)(CH3)(O)2	104.2740	1.957	2	104.2740	3.831	2	104.2740	3.831	2	104.2740	3.831	2	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:4:1:	3:4:1:	3:4:1:1:	C[6]-3:C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	110.5940	0.000	1	110.5940	0.000	1	109.1867	1.159	4	109.1867	1.159	4	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:4:1:	3:4:1:	3:4:1:1:	C[6]-3:C[6]-4:S-4:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	108.7177	0.647	3	108.7177	0.419	3	109.1867	1.159	4	109.1867	1.159	4	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:4:4:	3:4:1:	3:4:1:1:	C[6]-3:C[6]-4:S-4:C-4:	C[6,6a]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CS)(O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CS)(O){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	3:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6,6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H){1|H<1>,2|O<2>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	119.0000	0.000	1	119.0000	0.000	1	119.0000	0.000	1	110.9169	14.990	7	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	3:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){1|N<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	110.6100	0.000	1	109.5697	2.743	6	109.5697	2.743	6	110.9169	14.990	7	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	3:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(O){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	109.3616	1.762	5	109.5697	2.743	6	109.5697	2.743	6	110.9169	14.990	7	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	3:4:1:	4:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HS)(O)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]HS)(O){1|C<4>,1|H<1>,2|C<3>}	S(C[6]C[6]2H)(CC[6a]HH)(O)2	110.2680	0.181	2	110.2680	0.033	2	110.2680	0.033	2	110.2680	0.033	2	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	110.7850	0.000	1	110.7850	0.000	1	110.7850	0.000	1	109.6697	0.891	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(O){1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	108.8330	0.000	1	109.3193	0.183	3	109.3193	0.183	3	109.6697	0.891	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(O){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	109.5625	0.105	2	109.3193	0.183	3	109.3193	0.183	3	109.6697	0.891	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(N[6]C[6]C)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HS)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	110.7500	0.000	1	109.6375	2.475	2	109.6375	2.475	2	109.6697	0.891	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(N[6]C[6]C)(O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HS)(N[6]C[6]C)(O){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	108.5250	0.000	1	109.6375	2.475	2	109.6375	2.475	2	109.6697	0.891	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:3:1:1:	C[5,6]-4:C[6]-3:S-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6](C[6]C[5,6]HS)(N[6]C[6]C)(O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]HS)(N[6]C[6]C)(O){1|H<1>,1|O<1>,2|C<4>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	110.2390	0.000	1	110.2390	0.000	1	110.2390	0.000	1	109.9820	0.217	3	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:3:1:1:	C[6,6]-4:C[6]-3:S-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HS)(N[6]C[6]C)(O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]HS)(N[6]C[6]C)(O){1|H<1>,1|O<1>,2|C<4>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	110.2630	0.000	1	110.2630	0.000	1	109.8535	0.335	2	109.9820	0.217	3	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:3:1:1:	C[6,6]-4:C[6]-3:S-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6](C[6]C[6,6]HS)(N[6]C[6,6]H)(O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6]HS)(N[6]C[6,6]H)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	109.4440	0.000	1	109.4440	0.000	1	109.8535	0.335	2	109.9820	0.217	3	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(H)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(C[6]C[6]2H)(CCHH)(O)2	108.3925	1.261	2	108.3925	1.590	2	107.9986	0.936	9	107.9986	0.936	9	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(H)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(H){1|C<3>,2|C<4>,2|H<1>}	S(C[6]C[6]2H)(CCHH)(O)2	107.6690	0.839	6	107.6690	0.704	6	107.9986	0.936	9	107.9986	0.936	9	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:1:	4:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(H)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6]C[6]2H)(CCHH)(O)2	109.1880	0.000	1	109.1880	0.000	1	107.9986	0.936	9	107.9986	0.936	9	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:3:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]C)(CCH)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|C<3>}	C[6](C[6]C[6]HS)(C[6]C[6]C)(CCH){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:3:4:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6](C[6]C[6]HS)(C[6]C[6]H)(CHHN)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(CHHN){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	109.8070	0.000	1	109.8070	0.000	1	109.8070	0.000	1	109.8070	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:4:1:	4:3:1:1:	C[6,6]-4:C[6]-3:S-4:Cl-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl)	C[6](C[6]C[6,6]ClS)(C[6]C[6,6]HH)(O)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6](C[6]C[6,6]ClS)(C[6]C[6,6]HH)(O){1|H<1>,2|C<3>,2|C<4>}	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:1:	4:4:3:	3:4:1:1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HS)(CHH)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]HS)(CHH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:3:	4:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:C-3:	C[6]-4:N[6]-3:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO)	C[6](C[6]C[6]CS)(N[6]C[6]C)(O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CS)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	105.3940	0.000	1	105.3940	0.000	1	105.3940	0.000	1	105.3940	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:4:	3:4:1:	4:4:1:1:	C[6]-4:C[6]-3:C-4:S-4:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-4:O-1:O-1:	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO)	C[6](N[6]C[6,6a]C)(C[6]C[6]CS)(O)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]CS)(O){1|C<4>,1|H<1>,2|C<3>}	S(C[6]C[6]2C)(CC[6a]HH)(O)2	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:4:	4:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	106.7390	1.505	2	106.3670	0.939	4	105.9340	1.014	6	105.9340	1.014	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:4:	4:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O){2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	105.9950	0.000	2	106.3670	0.939	4	105.9340	1.014	6	105.9340	1.014	6	108.8498	6.576	49	108.3411	7.845	61
466	762	952	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:4:4:	4:4:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6a]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(O){2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	105.0680	0.000	2	105.0680	0.000	2	105.9340	1.014	6	105.9340	1.014	6	108.8498	6.576	49	108.3411	7.845	61
466	762	955	6:SP3_SP2_SP3	C[6]	C[6]	P[5,6]	4:3:1:1:	4:3:4:	3:4:4:1:	P[5,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:S-1:	C[6](P[5,6]C[5,6a]C[5,6]S)(C[6]C[6]C)(H)2	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	P[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(S)	C[6](P[5,6]C[5,6a]C[5,6]S)(C[6]C[6]C)(H)2{1|H<1>,1|S<2>,2|C<3>,2|C<4>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	P[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(S){1|C<4>,3|C<3>,3|H<1>}	109.6550	0.000	1	109.6550	0.000	1	109.6550	0.000	1	109.6550	0.000	1	109.4778	1.500	5	109.4778	1.500	5
466	762	955	6:SP3_SP2_SP3	C[6]	C[6]	P[5,6]	4:3:1:1:	4:3:4:	4:4:2:1:	P[5,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:S-1:	C[6](P[5,6]C[5,6]O[5]S)(C[6]C[6]C)(H)2	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(O[5]C[5])(S)	C[6](P[5,6]C[5,6]O[5]S)(C[6]C[6]C)(H)2{2|C<4>,3|C<3>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|O<2>,1|S<1>,2|H<1>}	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(O[5]C[5])(S){1|C<4>,3|H<1>,4|C<3>}	111.5430	0.000	1	111.5430	0.000	1	111.5430	0.000	1	111.5430	0.000	1	109.4778	1.500	5	109.4778	1.500	5
466	762	955	6:SP3_SP2_SP3	C[6]	C[6]	P[5,6]	4:3:1:1:	4:3:4:	4:4:4:3:	P[5,6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[5]-4:C[5]-4:C[6]-4:N[6]-3:	C[6](P[5,6]C[5]2N[6])(C[6]C[6]C)(H)2	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	P[5,6](C[5]C[5]HH)2(C[6]C[6]HH)(N[6]C[6]Si)	C[6](P[5,6]C[5]2N[6])(C[6]C[6]C)(H)2{1|Si<4>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|N<3>,2|C<4>,2|H<1>}	P[5,6](C[5]C[5]HH)2(C[6]C[6]HH)(N[6]C[6]Si){1|C<3>,2|H<1>,3|C<4>}	108.7303	0.120	3	108.7303	0.014	3	108.7303	0.014	3	108.7303	0.014	3	109.4778	1.500	5	109.4778	1.500	5
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:O[6,6]-2:O-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O)	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	112.2230	0.000	1	112.2230	0.000	1	111.7043	1.977	6	111.7043	1.977	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:O[6,6]-2:O-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	111.9610	0.045	2	111.9610	0.002	2	111.7043	1.977	6	111.7043	1.977	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:O[6,6]-2:O-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(O[6,6]C[3x6])(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	111.3603	2.136	3	111.3603	4.564	3	111.7043	1.977	6	111.7043	1.977	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:3:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H)	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	N(C[3x6]C[6,6]3)(CC[5a]O)(H)	113.6000	0.000	1	113.6000	0.000	1	114.3842	0.552	6	114.3842	0.552	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:3:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	114.0540	0.091	2	114.0540	0.008	2	114.3842	0.552	6	114.3842	0.552	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:3:3:3:	4:3:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H)	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]N[5]H)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(NCH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]C)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N(C[3x6]C[6,6]3)(CC[6a]O)(H)	114.8657	0.782	3	114.8657	0.612	3	114.3842	0.552	6	114.3842	0.552	6	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[3x6]	C[6,6]	N	4:4:3:3:	4:3:1:	4:3:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:N-3:	C[3x6]-4:C[3x6]-3:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[6,6]C[3x6]H)(NCH)	C[6,6](C[3x6]C[5,6,6]2N)(C[3x6]C[4x6]C[6])(H)	N(C[3x6]C[5,6,6]2C[6,6])(CC[6a]O)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[6,6]C[3x6]H)(NCH){2|C<3>,2|C<4>,2|H<1>,2|N<3>,2|O<1>}	C[6,6](C[3x6]C[5,6,6]2N)(C[3x6]C[4x6]C[6])(H){2|C<3>,4|C<4>,4|H<1>}	N(C[3x6]C[5,6,6]2C[6,6])(CC[6a]O)(H)	111.2190	0.000	1	111.2190	0.000	1	111.2190	0.000	1	111.2190	0.000	1	112.9038	3.106	13	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6,6]	N	3:3:3:3:	4:4:1:	4:3:1:	C[6,6a]-3:C[6,6]-3:C[6]-3:N-3:	C[6,6]-4:C[6,6]-4:O-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH)	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(O)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(O){3|C<3>,5|H<1>}	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	111.8370	0.000	1	111.8370	0.000	1	111.8370	0.000	1	111.8370	0.000	1	111.8370	0.000	1	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6]	N	3:3:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[6,6]-3:C[6]-3:N-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH)	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	108.5100	0.000	1	108.5975	5.029	8	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6]	N	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]H)(NCH)	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CO)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	110.2990	0.533	2	110.2990	0.284	2	108.5727	9.083	3	108.5727	9.083	3	108.5975	5.029	8	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6]	N	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[6,6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HO)(C[6]C[6]H)(NCH)	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H)	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HO)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6a]C[6,6]N)(C[6]C[6]C)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N(C[6,6]C[6,6a]C[6,6]C[6])(COO)(H)	105.1200	0.000	1	105.1200	0.000	1	108.5727	9.083	3	108.5727	9.083	3	108.5975	5.029	8	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6]	N	4:4:3:3:	4:3:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]C[6]H)(NOO)	C[6](C[6,6]C[6,6]C[6]N)(C[6]C[6]H)(H)	N(C[6,6]C[6,6]C[6]2)(O)2	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]C[6]H)(NOO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]N)(C[6]C[6]H)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	N(C[6,6]C[6,6]C[6]2)(O)2	110.6185	0.145	2	110.6185	0.021	2	110.6185	0.021	2	108.6380	5.673	4	108.5975	5.029	8	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6,6]	C[6]	N	4:4:3:3:	4:3:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-3:N-3:	C[6,6]-4:C[6]-3:O-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]C[6]O)(NOO)	C[6](C[6,6]C[6,6]C[6]N)(C[6]C[6]H)(O)	N(C[6,6]C[6,6]C[6]2)(O)2	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]C[6]O)(NOO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]N)(C[6]C[6]H)(O){1|N<3>,2|C<4>,4|H<1>}	N(C[6,6]C[6,6]C[6]2)(O)2	106.6575	1.143	2	106.6575	1.307	2	106.6575	1.307	2	108.6380	5.673	4	108.5975	5.029	8	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6,6]	N	3:4:3:1:	4:4:3:	4:3:1:	C[6,6]-3:C[6]-4:N-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(NCH)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HN)(C[6]C[6]H)	N(C[6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(NCH)(H){3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HN)(C[6]C[6]H){1|O<2>,3|C<4>,6|H<1>}	N(C[6]C[6,6]C[6]H)(CC[6a]O)(H)	113.5240	2.407	2	113.5240	5.794	2	113.5240	5.794	2	113.5240	5.794	2	111.5293	7.537	4	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6,6]	N	3:4:3:3:	3:4:2:	4:1:1:	C[6,6]-3:C[6]-4:N-3:N-3:	N[6,6]-3:C[6]-4:N[6]-2:	C[6]-4:O-1:O-1:	C[6](C[6,6]N[6,6]N[6])(C[6]N[6]HH)(NOO)2	C[6,6](N[6,6]C[6]2)(C[6]C[6]NN)(N[6]C[6])	N(C[6]C[6,6]C[6]N)(O)2	C[6](C[6,6]N[6,6]N[6])(C[6]N[6]HH)(NOO)2{1|N<3>,3|C<4>}	C[6,6](N[6,6]C[6]2)(C[6]C[6]NN)(N[6]C[6]){2|N<3>,8|H<1>}	N(C[6]C[6,6]C[6]N)(O)2	109.5345	0.950	2	109.5345	0.902	2	109.5345	0.902	2	109.5345	0.902	2	111.5293	7.537	4	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	2:3:3:3:	3:4:1:	4:3:1:	O[6]-2:C[6]-3:N-3:C-3:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:H-1:	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CN)(H)	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO){3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CN)(H){4|C<3>}	N(C[6]C[6]O[6]C)(C[6a]C[6a]2)(H)	107.8780	0.000	1	107.8780	0.000	1	107.8780	0.000	1	107.8780	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:2:3:1:	4:3:1:	4:3:1:	C[6]-3:N[6]-2:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H)	C[6](C[6]N[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]HN)(C[6]C[6]H)(H){1|N<3>,2|H<1>}	N(C[6]C[6]N[6]H)(COO)(H)	110.3970	0.000	1	110.3970	0.000	1	110.3970	0.000	1	110.3970	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:2:3:1:	4:3:1:	4:4:4:	C[6]-3:O[6]-2:N-3:H-1:	C[6]-4:C[6]-3:Br-1:	C[6]-4:S-4:C-4:	C[6](C[6]C[6]Br)(O[6]N[6])(NCS)(H)	C[6](C[6]O[6]HN)(C[6]C[6]H)(Br)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C[6](C[6]C[6]Br)(O[6]N[6])(NCS)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]O[6]HN)(C[6]C[6]H)(Br){1|C<4>,1|H<1>,1|N<3>}	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:2:3:1:	4:3:2:	4:3:1:	C[6]-3:O[6]-2:N-3:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:C[6a]-3:H-1:	C[6](C[6]C[6]O)(O[6]N[6])(NC[6a]H)(H)	C[6](C[6]O[6]HN)(C[6]C[6]C)(OC)	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	C[6](C[6]C[6]O)(O[6]N[6])(NC[6a]H)(H){1|C<3>,2|C<4>}	C[6](C[6]O[6]HN)(C[6]C[6]C)(OC){1|N<3>,2|H<1>}	N(C[6]C[6]O[6]H)(C[6a]C[6a]2)(H)	112.5090	0.000	1	112.5090	0.000	1	112.5090	0.000	1	112.5090	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:1:1:	C[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]H)2(NOO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]N)(H)	N(C[6]C[6]2H)(O)2	C[6](C[6]C[6]H)2(NOO)(H){1|C<3>,2|N<3>}	C[6](C[6]C[6]HN)(C[6]C[6]N)(H){1|C<3>,1|H<1>,1|S<4>}	N(C[6]C[6]2H)(O)2	118.6855	0.040	2	118.6855	0.002	2	118.6855	0.002	2	118.6855	0.002	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:3:1:	N[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H)	C[6](C[6]N[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]N[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6](C[6]N[6]HN)(C[6]C[6]H)(H){1|C<3>,1|N<3>,2|H<1>}	N(C[6]C[6]N[6]H)(COO)(H)	110.0260	0.000	1	110.0260	0.000	1	110.3795	0.250	2	110.3795	0.250	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:3:1:	N[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H)	C[6](C[6]N[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](N[6]C[6a]O[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]HN)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N(C[6]C[6]N[6]H)(COO)(H)	110.7330	0.000	1	110.7330	0.000	1	110.3795	0.250	2	110.3795	0.250	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:4:4:	N[5a,6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Cl-1:	C[6]-4:S-4:C-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H)	C[6](C[6]N[5a,6]HN)(C[6]C[6]H)(Cl)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a,6]HN)(C[6]C[6]H)(Cl){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:2:	4:3:4:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6]-4:C[6a]-3:S-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NC[6a]S)(H)	C[6](C[6]C[6,6a]HN)(C[6a]C[6a]2)(N[6]C[6])	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NC[6a]S)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HN)(C[6a]C[6a]2)(N[6]C[6]){3|H<1>,5|C<3>}	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	106.0010	0.000	1	106.0010	0.000	1	106.0010	0.000	1	106.0010	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:2:	4:4:3:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:	C[6]-4:S-4:C-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NCS)(H)	C[6](C[6]C[6,6a]HN)(C[6a]C[6a]2)(N[6]C[6])	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6])(NCS)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HN)(C[6a]C[6a]2)(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>}	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:3:	4:4:4:	C[5a,6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:S-4:C-4:	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NCS)(H)	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NCS)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO){1|C<3>,1|N<3>,2|H<1>}	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	108.3570	0.000	1	108.3570	0.000	1	108.3570	0.000	1	108.3570	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:3:4:	4:3:1:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(NCH)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO)	N(C[6]C[6,6a]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(NCH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HN)(C[6]O[6]N)(SC[6a]OO){2|C<3>}	N(C[6]C[6,6a]C[6]H)(COO)(H)	113.7200	0.000	1	113.7200	0.000	1	113.7200	0.000	1	113.7200	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:3:1:	4:4:2:	4:3:1:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:C-2:	C[6]-4:S-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NHS)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CC)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CC){2|C<3>}	N(C[6]C[6,6a]C[6]H)(SCO)(H)	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:4:3:	3:4:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N(C[6]C[6]2C)(COO)(H)	109.0950	0.861	2	109.0950	0.742	2	109.0950	0.742	2	108.8672	0.324	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:4:3:	3:4:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH)	C[6](N[6]C[6,6a]C)(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(CCCH)(NCH){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]CN)(O){1|O<1>,2|C<3>}	N(C[6]C[6]2C)(COO)(H)	108.6395	0.148	2	108.6395	0.022	2	108.6395	0.022	2	108.8672	0.324	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]H)2(CCHH)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]H)2(CCHH)(NCH){1|C<3>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>}	N(C[6]C[6]2C)(CCO)(H)	110.6200	0.461	2	110.6200	0.213	2	110.6200	0.213	2	110.6200	0.213	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:3:	C[6,6a]-3:C[6]-3:C-4:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:N-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(NCN)	C[6](C[6]C[6,6a]CN)(N[6]C[6]C)(O)	N(C[6]C[6,6a]C[6]C)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(NCN){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CN)(N[6]C[6]C)(O){1|O<1>,2|C<3>}	N(C[6]C[6,6a]C[6]C)(COO)(NCH)	108.9695	0.039	2	108.9695	0.002	2	108.9695	0.002	2	109.0282	0.452	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:3:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]H)2(CCHH)(NCC)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(CCO)(COO)	C[6](C[6]C[6]H)2(CCHH)(NCC){1|C<4>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|C<3>,1|O<2>,2|H<1>}	N(C[6]C[6]2C)(CCO)(COO)	109.0870	1.158	2	109.0870	1.342	2	109.0870	1.342	2	109.0282	0.452	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:2:1:	C[6]-3:C[6]-4:N-3:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NHN)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O){1|C<4>,2|C<3>,3|H<1>}	N(C[6]C[6]2H)(NC)(H)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(NCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HN)(H)	N(C[6]C[6]2H)(CHO)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HN)(H){1|O<2>,3|H<1>,4|C<4>}	N(C[6]C[6]2H)(CHO)(H)	111.9450	0.000	1	111.9450	0.000	1	111.9450	0.000	1	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O){1|C<3>,3|C<4>,4|H<1>}	N(C[6]C[6]2H)(CCO)(H)	110.7700	0.000	1	110.7700	0.000	1	110.3547	3.634	3	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O){1|C<3>,3|C<4>,4|H<1>}	N(C[6]C[6]2H)(COO)(H)	108.2750	0.000	1	108.2750	0.000	1	110.3547	3.634	3	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[5,6]O)(C[6]C[6]HO)(NCH)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HO)(NCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O){1|C<3>,1|O<2>,1|S<2>,2|C<4>,3|H<1>}	N(C[6]C[6]2H)(CCO)(H)	112.0190	0.000	1	112.0190	0.000	1	110.3547	3.634	3	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(NCH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(NCH)(H){2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(O){1|C<3>,2|C<4>,5|H<1>}	N(C[6]C[6]2H)(CC[6a]O)(H)	109.9400	0.969	2	109.9400	0.938	2	109.9400	0.938	2	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[6,6a]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[6,6a]O)(C[6]O[6]HH)(NCH)(H)	C[6](N[6,6a]B[6,6a]N[6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]N[6,6a]O)(C[6]O[6]HH)(NCH)(H){1|B<3>,1|N<2>}	C[6](N[6,6a]B[6,6a]N[6a])(C[6]C[6]HN)(O){1|O<2>,2|C<3>,2|H<1>}	N(C[6]C[6]2H)(COO)(H)	114.2940	0.000	1	114.2940	0.000	1	114.2940	0.000	1	111.0261	3.907	7	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:4:1:	C[6]-3:C[6]-4:N-3:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:S-4:H-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(NHS)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O){1|O<2>,2|C<3>,3|H<1>}	N(C[6]C[6]2H)(SCOO)(H)	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:2:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[6,6]-3:C[6]-4:N-2:	C[6]-4:C-3:H-1:	C[6](C[6]N[6,6]N)(C[6]C[6]HH)(NCH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(NC[6a])	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6]N)(C[6]C[6]HH)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HN)(NC[6a]){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	N(C[6]C[6]2H)(CC[6a]O)(H)	107.5800	0.000	1	107.5800	0.000	1	107.5800	0.000	1	107.8390	0.134	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:1:	3:4:2:	4:3:1:	C[6]-3:C[6]-4:N-3:H-1:	N[6,6a]-3:C[6]-4:N-2:	C[6]-4:C-3:H-1:	C[6](C[6]N[6,6a]N)(C[6]C[6]HH)(NCH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NC[6a])	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]N[6,6a]N)(C[6]C[6]HH)(NCH)(H){2|C<3>,2|H<1>}	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(NC[6a]){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N(C[6]C[6]2H)(CC[6a]O)(H)	108.0980	0.000	1	108.0980	0.000	1	108.0980	0.000	1	107.8390	0.134	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:3:	3:4:1:	4:3:3:	C[6]-3:C[6]-4:C-3:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C-3:N-3:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(COO)(NCH)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|C<4>,2|C<3>,3|H<1>}	N(C[6]C[6]2C)(COO)(NCH)	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:3:	3:4:3:	4:1:1:	C[6]-3:C[6]-4:N-3:N-3:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:O-1:O-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(NOO)2	C[6](C[6a]C[6a]2)(C[6]C[6]NN)(C[6]C[6]C)	N(C[6]C[6]2N)(O)2	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(NOO)2{1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]NN)(C[6]C[6]C){1|C<4>,2|C<3>,6|H<1>}	N(C[6]C[6]2N)(O)2	110.1720	1.459	2	110.1720	2.130	2	110.1720	2.130	2	110.1720	2.130	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:3:	4:3:1:	4:4:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-4:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]H)(H)	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(NHS){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]H)(H){1|C<4>,2|C<3>,4|H<1>}	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	112.7080	0.000	1	112.7080	0.000	1	112.7080	0.000	1	112.7080	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:3:3:	4:4:1:	4:1:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NOO)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O)	N(C[6]C[6a]C[6]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NOO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,4|H<1>}	N(C[6]C[6a]C[6]2)(O)2	106.4905	0.281	2	106.4905	0.079	2	106.4905	0.079	2	106.4905	0.079	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	3:4:4:3:	3:4:1:	4:1:1:	C[6]-3:C[6]-4:C-4:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(NOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(NOO){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|C<4>,2|C<3>,3|H<1>}	N(C[6]C[6]2C)(O)2	104.7380	0.000	1	104.7380	0.000	1	104.7380	0.000	1	104.7380	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	O[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(NCH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(NCH)(H){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HN)(O){1|H<1>,3|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(H)	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	108.3585	0.448	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	S[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]O)(NCH)(H)	C[6](S[6]C[5a,6])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]O)(NCH)(H){4|C<3>}	C[6](S[6]C[5a,6])(C[6]C[6]HN)(O){1|H<1>,1|N<3>,2|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(H)	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	108.3585	0.448	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	2:4:3:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	O[6]-2:C[6]-4:C-3:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(NOO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HN)(CC[6a]H)	N(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(NOO)(H){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HN)(CC[6a]H){1|H<1>,3|C<3>}	N(C[6]C[6]2H)(O)2	110.4730	0.696	4	110.4730	0.484	4	110.4730	0.484	4	110.4730	0.484	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	3:4:1:	3:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(NC[6a]C)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H){1|H<1>,1|O<2>,2|C<3>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	113.7775	0.722	2	113.7775	0.521	2	113.7775	0.521	2	113.7775	0.521	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	3:4:1:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(NOO)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(NOO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N(C[6]C[6]2H)(O)2	107.5510	0.000	1	107.5510	0.000	1	107.5510	0.000	1	107.5510	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(NCH)(H)	C[6](N[6]C[5a,6]H)(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(NCH)(H){1|H<1>,4|C<3>}	C[6](N[6]C[5a,6]H)(C[6]C[6]HN)(O){1|H<1>,1|N<3>,2|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(H)	105.9130	0.000	1	105.9130	0.000	1	109.3117	6.794	4	109.3117	6.794	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(NCH)(H)	C[6](N[6]C[6,6a]C[6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]O)(NCH)(H){5|C<3>}	C[6](N[6]C[6,6a]C[6a])(C[6]C[6]HN)(O){1|H<1>,1|S<2>,4|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(H)	108.8330	0.000	1	108.8330	0.000	1	109.3117	6.794	4	109.3117	6.794	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(O){1|S<3>,3|C<3>,3|H<1>}	N(C[6]C[6]2H)(CCO)(H)	111.2505	1.042	2	111.2505	1.085	2	109.3117	6.794	4	109.3117	6.794	4	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]H)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(O)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[5]C[6]H)(C[6]O[6]O)(NCH)(H){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HN)(O[6]C[6])(O){1|N<3>,2|C<4>,2|H<1>}	N(C[6]C[6]2H)(CCO)(H)	110.3290	0.000	1	110.3290	0.000	1	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]O)(NCH)(H){4|C<3>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(O){1|C<4>,1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CC[6a]O)(H)	111.8090	0.000	1	111.8090	0.000	1	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(NCH)(H){1|C<3>,1|C<4>}	C[6](C[6]C[6]HN)(O[6]C[6])(O){1|C<3>,1|C<4>,3|H<1>}	N(C[6]C[6]2H)(CC[6a]O)(H)	109.4640	0.000	1	109.4640	0.000	1	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(O)	N(C[6]C[6]2H)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|H<1>,2|C<4>}	C[6](C[6]C[6]HN)(O[6]C[6])(O){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(CC[6a]O)(H)	110.3650	0.000	1	110.3650	0.000	1	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(O){2|C<4>,3|H<1>}	N(C[6]C[6]2H)(COO)(H)	110.8570	0.000	1	109.9865	1.516	2	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]O)(NCH)(H){1|N<2>,2|C<4>}	C[6](C[6]C[6]HN)(O[6]C[6])(O){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(COO)(H)	109.1160	0.000	1	109.9865	1.516	2	110.3233	0.938	6	110.3233	0.938	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:2:3:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O[6]-2:C-3:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]C)(NOO)(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(CC[6a]H)	N(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]C)(NOO)(H){4|C<3>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	N(C[6]C[6]2H)(O)2	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]C)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(H)	108.0130	0.000	1	108.0130	0.000	1	108.0600	0.004	2	108.0600	0.004	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]H)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H)	108.1070	0.000	1	108.1070	0.000	1	108.0600	0.004	2	108.0600	0.004	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:2:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O-2:	C[6](C[6]C[6]CH)(C[6]C[6]H)(NC[6a]O)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(OH)	C[6](C[6]C[6]CH)(C[6]C[6]H)(NC[6a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|H<1>,1|O<1>,2|C<4>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(OH)	111.6030	0.000	1	111.6030	0.000	1	111.6030	0.000	1	111.6030	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:3:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]C)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCO)	112.4500	0.000	1	111.7710	0.678	5	111.7710	0.678	5	111.7710	0.678	5	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:3:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCO)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[6a]C)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCO)	111.6012	0.843	4	111.7710	0.678	5	111.7710	0.678	5	111.7710	0.678	5	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NC[6a]C)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|O<2>,2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[5,6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[5,6]HN)(C[6]C[6]C)(H)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(NCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6]C[5,6]HN)(C[6]C[6]C)(H){1|C<3>,2|C<4>,2|H<1>}	N(C[6]C[5,6]C[6]H)(CCO)(H)	113.4760	0.000	1	113.4760	0.000	1	111.2260	10.125	2	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[5,6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[5,6]HN)(C[6]C[6]H)(H)	N(C[6]C[5,6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(NCH)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]HN)(C[6]C[6]H)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[6]C[5,6]C[6]H)(COO)(H)	108.9760	0.000	1	108.9760	0.000	1	111.2260	10.125	2	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Br-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(CCO)(H)	112.3085	0.531	2	112.3085	0.282	2	112.3085	0.282	2	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]BrH)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(H)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(NCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6](C[6]C[6]HN)(C[6]C[6]C)(H){1|Br<1>,1|C<4>,3|H<1>}	N(C[6]C[6]2H)(CCO)(H)	110.2170	0.000	1	110.2170	0.000	1	110.1140	0.663	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<3>,2|C<4>,2|H<1>}	N(C[6]C[6]2H)(COO)(H)	109.5620	0.000	1	109.5620	0.000	1	110.1140	0.663	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HN)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(H)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(NCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]HN)(C[6]C[6]C)(H){1|C<4>,1|N<3>,3|H<1>}	N(C[6]C[6]2H)(CCO)(H)	110.2637	1.065	3	110.2637	1.134	3	110.1140	0.663	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(N[6]C[6]H)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(N[6]C[6]H)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(COO)(H)	110.0970	0.000	1	110.0970	0.000	1	109.6458	2.387	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(N[6]C[6]N)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]HN)(N[6]C[6]N)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(COO)(H)	108.6420	0.000	1	108.6420	0.000	1	109.6458	2.387	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(N[6]C[6]O)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(N[6]C[6]O)(O){1|C<4>,1|O<1>,2|H<1>}	N(C[6]C[6]2H)(COO)(H)	110.4765	2.394	2	110.4765	5.729	2	109.6458	2.387	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H)	C[6](C[6]C[6]HN)(N[6]N[6]C)(O)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCH)(H){1|C<4>,1|N<3>,1|O<1>}	C[6](C[6]C[6]HN)(N[6]N[6]C)(O){1|C<3>,3|H<1>}	N(C[6]C[6]2H)(COO)(H)	108.5370	0.000	1	108.5370	0.000	1	109.6458	2.387	5	110.4191	2.654	14	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:3:3:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCC)(H)	C[6](C[6]C[6]HN)(N[6]C[6]C)(O)	N(C[6]C[6]2H)(COO)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(NCC)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(N[6]C[6]C)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(COO)2	109.7190	0.000	1	109.7190	0.000	1	109.7190	0.000	1	109.7190	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Br-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCC)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br)	N(C[6]C[6]2H)(CC[5a]HH)(COO)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NCC)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(CC[5a]HH)(COO)	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-4:C-4:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NCS)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NCS)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	110.1330	0.000	1	110.1330	0.000	1	110.1330	0.000	1	110.1330	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:3:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]C[6]C)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO){1|C<4>,1|H<1>,1|O<2>}	N(C[6]C[6]2H)(COO)(H)	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(NCH)(H)	C[6](C[6]C[5,6]HN)(C[6]C[6]H)(CH3)	N(C[6]C[5,6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]C[5,6]HN)(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,3|H<1>}	N(C[6]C[5,6]C[6]H)(CCO)(H)	115.3700	0.000	1	115.3700	0.000	1	115.3700	0.000	1	111.1495	4.518	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:4:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(NCH)(H){1|H<1>,3|C<4>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3){2|C<4>,3|H<1>}	N(C[6]C[6]2H)(CCO)(H)	109.9890	0.000	1	109.9890	0.000	1	110.3054	0.303	5	111.1495	4.518	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:4:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CCCH)	N(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(CCCH){1|C<3>,2|C<4>,2|H<1>}	N(C[6]C[6]2H)(COO)(H)	110.1055	0.547	2	110.1055	0.299	2	110.3054	0.303	5	111.1495	4.518	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:4:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HN)(C[6]C[6]C)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]HN)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,2|H<1>}	N(C[6]C[6]2H)(CCO)(H)	110.6635	0.691	2	110.6635	0.477	2	110.3054	0.303	5	111.1495	4.518	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:3:4:	4:4:3:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:S-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]C)(NCS)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3)	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NCS)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(CH3){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	109.1580	0.000	1	109.1580	0.000	1	109.1580	0.000	1	109.1580	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:4:2:	4:3:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:N-2:	C[6]-4:C-3:H-1:	C[6](C[6]O[6]HO)(C[6]C[6]N)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]HO)(NN)	N(C[6]C[6]2H)(CCO)(H)	C[6](C[6]O[6]HO)(C[6]C[6]N)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HN)(C[6]C[6]HO)(NN){1|C<4>,2|H<1>,2|O<2>}	N(C[6]C[6]2H)(CCO)(H)	112.4610	0.000	1	112.4610	0.000	1	112.4610	0.000	1	112.4610	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:1:	4:4:2:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:C-2:	C[6]-4:S-4:S-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(NSS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)	N(C[6]C[6]2H)(SC[6a]OO)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(NSS)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)2	114.3170	1.072	3	114.3170	1.148	3	114.3170	1.148	3	114.3170	1.148	3	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:2:	4:4:1:	4:3:1:	C[6]-4:C[6]-3:N-3:O-2:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON)	C[6](C[6]C[6]HH)(C[6]C[6]NO)(O)	N(C[6]C[6]2O)(COO)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]NO)(O){1|S<2>,4|H<1>}	N(C[6]C[6]2O)(COO)(H)	112.8880	0.000	1	112.8880	0.000	1	112.8880	0.000	1	112.8880	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:N-3:	N[6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	C[6](N[6]C[6,6a]S)(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CN)(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	109.4080	0.720	2	109.4080	0.518	2	109.4080	0.518	2	109.4080	0.518	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	4:2:1:	4:3:1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]O[6]O)(NCH)	C[6](C[6]C[6a]C[6]N)(O[6]C[6,6a])(O)	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]O[6]O)(NCH){2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]N)(O[6]C[6,6a])(O){2|C<4>,4|C<3>}	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	108.0570	0.557	2	108.0570	0.310	2	108.0570	0.310	2	108.0570	0.310	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]N[6]O)(NCH)	C[6](C[6]C[6a]C[6]N)(N[6]C[6,6a]S)(O)	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]N[6]O)(NCH){1|S<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]N)(N[6]C[6,6a]S)(O){2|H<1>,4|C<3>}	N(C[6]C[6a]C[6]2)(CC[6a]O)(H)	103.9010	0.000	1	103.9010	0.000	1	104.1395	0.114	2	104.1395	0.114	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6a]-3:C[6]-3:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)(NCH)	C[6](C[6]C[6a]C[6]N)(N[6]C[6]C)(O)	N(C[6]C[6a]C[6]2)(CCO)(H)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]N[6]O)(NCH){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6]C[6a]C[6]N)(N[6]C[6]C)(O){1|H<1>,5|C<3>}	N(C[6]C[6a]C[6]2)(CCO)(H)	104.3780	0.000	1	104.3780	0.000	1	104.1395	0.114	2	104.1395	0.114	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	4:3:2:	4:3:1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:C[6]-3:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]H)(OC)	N(C[6]C[6]2C)(CCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(OC){1|C<4>,1|O<1>,2|H<1>}	N(C[6]C[6]2C)(CCO)(H)	107.1280	0.000	1	107.1280	0.000	1	107.1280	0.000	1	107.1280	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:3:3:	4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(O)	N(C[6]C[6]2C)(NC[6]O)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(NC[6]O)(O)	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:1:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NOO)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NOO){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(O)2	106.1065	0.835	2	106.1065	0.697	2	106.1065	0.697	2	106.1065	0.697	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CC[6a]HH)(NCH)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CC[6a]HH)(NCH){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O){1|C<4>,1|H<1>,2|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	108.7855	0.252	2	108.7855	0.064	2	107.5895	3.723	6	107.5895	3.723	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CCHH)(NCH){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	108.6740	0.000	1	108.6740	0.000	1	107.5895	3.723	6	107.5895	3.723	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	105.1640	0.000	1	105.1640	0.000	1	107.5895	3.723	6	107.5895	3.723	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CC[6a]HH)(NCH)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]O)(CC[6a]HH)(NCH){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(O){1|H<1>,1|N<3>,2|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	107.0640	2.843	2	107.0640	8.080	2	107.5895	3.723	6	107.5895	3.723	6	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	2:4:3:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	O[6]-2:C[6]-4:C-3:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CCHH)(NOO)	C[6](O[6]C[6,6a])(C[6]C[6]CN)(CC[6a]H)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CCHH)(NOO){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CN)(CC[6a]H){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(O)2	110.5690	0.000	1	110.5690	0.000	1	110.5690	0.000	1	110.5690	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	3:4:1:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CH3)(NOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CH3)(NOO){1|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|C<4>,2|H<1>,3|C<3>}	N(C[6]C[6]2C)(O)2	105.3860	0.181	2	105.3860	0.033	2	105.3860	0.033	2	105.8290	0.605	3	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	3:4:1:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	N[6]-3:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(NOO)	C[6](N[6]C[6,6a]C)(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(NOO){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]CN)(O){2|C<3>,2|H<1>}	N(C[6]C[6]2C)(O)2	106.7150	0.000	1	106.7150	0.000	1	106.7150	0.000	1	105.8290	0.605	3	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CH3)(NCH)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CH3)(NCH){2|C<3>,2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]CN)(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N(C[6]C[6]2C)(CC[6a]O)(H)	107.8290	0.000	1	107.8290	0.000	1	108.1585	0.217	2	108.1585	0.217	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CN)(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH){4|C<3>}	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CN)(O){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	108.4880	0.000	1	108.4880	0.000	1	108.1585	0.217	2	108.1585	0.217	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	C[6](C[6]C[6]CN)(O[6]C[5,6])(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	C[6](C[6]C[6]CN)(O[6]C[5,6])(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	104.4220	0.000	1	104.4220	0.000	1	105.0600	0.814	2	105.0600	0.814	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:2:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CC[6a]HH)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(O)	N(C[6]C[6]2C)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(CC[6a]HH)(NCH){1|H<1>,3|C<3>}	C[6](C[6]C[6]CN)(O[6]C[6])(O){1|H<1>,3|C<3>}	N(C[6]C[6]2C)(CC[6a]O)(H)	105.6980	0.000	1	105.6980	0.000	1	105.0600	0.814	2	105.0600	0.814	2	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]O[6]H)(C[6]N[6]O)(CH3)(NCH)	C[6](C[6]C[6]CN)(N[6]C[6]C)(O)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]O)(CH3)(NCH){1|C<4>,3|C<3>}	C[6](C[6]C[6]CN)(N[6]C[6]C)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N(C[6]C[6]2C)(COO)(H)	109.0690	0.000	1	109.0690	0.000	1	109.0690	0.000	1	109.0690	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(NHS){2|C<4>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(SC[6a]OO)(H)	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:4:1:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(NOO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(O)	N(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(NOO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(O)2	107.1440	0.000	1	107.1440	0.000	1	107.1440	0.000	1	107.1440	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP2	C[6]	C[6]	N	4:3:4:3:	4:4:2:	4:4:3:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:C[6]-4:N-2:	C[6]-4:C-4:C-3:	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(NCC)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(NO)	N(C[6]C[6]2C)(CH3)(COO)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(NCC){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(NO){1|N<3>,4|H<1>}	N(C[6]C[6]2C)(CH3)(COO)	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	109.7930	6.951	129	110.0502	7.325	155
466	762	956	0:SP3_SP2_SP3	C[3x6]	C[6,6]	N	4:3:3:3:	4:3:1:	4:1:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:N-3:	C[3x6]-4:C[3x6]-3:H-1:	C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]H)2(NHH)	C[6,6](C[3x6]C[6,6]2N)(C[3x6]C[6,6]2)(H)	N(C[3x6]C[6,6]3)(H)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]H)2(NHH){1|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2N)(C[3x6]C[6,6]2)(H){1|C<3>,1|C<4>,7|H<1>}	N(C[3x6]C[6,6]3)(H)2	108.7430	0.376	2	108.7430	0.142	2	108.7430	0.142	2	108.7430	0.142	2	108.7430	0.142	2	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6,6]	C[6,6]	N	3:3:4:3:	4:4:3:	4:1:1:	C[6,6a]-3:C[6,6]-3:C[6]-4:N-3:	C[6,6]-4:C[6,6]-4:C-3:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C)(C[6]C[6]HH)(NHH)	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCH)	N(C[6,6]C[6,6a]C[6,6]C[6])(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C)(C[6]C[6]HH)(NHH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]N)(C[6,6]C[6]2H)(CCH){3|C<3>,5|H<1>}	N(C[6,6]C[6,6a]C[6,6]C[6])(H)2	116.2525	1.301	8	116.2525	1.691	8	116.2525	1.691	8	116.2525	1.691	8	115.7590	3.672	9	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6,6]	C[6,6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[4,6,6]-4:C[6,6]-3:N-3:H-1:	C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:S-4:H-1:	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H)	C[6,6](C[6,6]C[4,6,6]HN)(C[6,6]C[4,6,6]C)(H)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(NHS)(H){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[4,6,6]HN)(C[6,6]C[4,6,6]C)(H){2|C<4>,2|H<1>}	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	111.8110	0.000	1	111.8110	0.000	1	111.8110	0.000	1	111.8110	0.000	1	115.7590	3.672	9	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6,6]	C[6]	N	4:3:4:3:	4:3:1:	4:4:1:	C[6,6]-4:C[6]-3:C[6]-4:N-3:	C[6,6]-4:N[6,6]-3:O-1:	C[6,6]-4:C-4:H-1:	C[6,6](C[6,6]C[6]2O)(C[6]N[6,6]O)(C[6]C[6]HH)(NCH)	C[6](C[6,6]C[6,6]C[6]N)(N[6,6]C[6,6]C[6])(O)	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C[6,6](C[6,6]C[6]2O)(C[6]N[6,6]O)(C[6]C[6]HH)(NCH){4|H<1>,5|C<4>}	C[6](C[6,6]C[6,6]C[6]N)(N[6,6]C[6,6]C[6])(O){1|O<2>,4|H<1>,6|C<4>}	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	108.1660	0.000	1	108.1660	0.000	1	108.1660	0.000	1	108.1660	0.000	1	108.1660	0.000	1	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6,6]	N	3:4:3:1:	3:4:4:	4:4:1:	C[6,6]-3:C[6]-4:N-3:H-1:	C[5,6,6]-3:C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6,6a]HH)(NCH)(H)	C[6,6](C[5,6,6]C[5,6,6a]C[5,6])(C[6]C[6]HH)(C[6]C[6]HN)	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6,6a]HH)(NCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[5,6,6]C[5,6,6a]C[5,6])(C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	110.0435	0.327	4	110.0435	0.107	4	110.0435	0.107	4	110.0435	0.107	4	110.0435	0.107	4	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	2:4:3:3:	4:2:1:	4:4:4:	O[6]-2:C[6]-4:C[6]-3:N-3:	C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:C-4:	C[6](O[6]C[6,6a])(C[6]C[6]2H)(C[6]N[6]H)(NC[6]C)	C[6](C[6]C[6]O[6]N)(N[6]C[6,6a])(H)	N(C[6]C[6]2O[6])(C[6]C[6]2H)(CH3)	C[6](O[6]C[6,6a])(C[6]C[6]2H)(C[6]N[6]H)(NC[6]C){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]O[6]N)(N[6]C[6,6a])(H){1|H<1>,2|C<3>,2|C<4>}	N(C[6]C[6]2O[6])(C[6]C[6]2H)(CH3)	107.8200	0.000	1	107.8200	0.000	1	107.8200	0.000	1	107.8200	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:2:3:1:	3:4:3:	4:4:4:	C[6]-3:O[6]-2:N-3:H-1:	C[6]-3:C[6]-4:C-3:	C[6]-4:S-4:C-4:	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H)	C[6](C[6]C[6a]C[6])(C[6]O[6]HN)(CHH)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]O[6]HN)(CHH){2|C<3>,2|C<4>}	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	3:4:1:	4:1:1:	C[6]-3:C[6]-3:N-3:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HN)(H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H){1|H<1>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HN)(H){1|H<1>,1|O<1>,3|C<3>}	N(C[6]C[6]2H)(H)2	120.9430	0.000	1	120.9430	0.000	1	120.9430	0.000	1	119.5185	4.058	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	3:4:1:	4:1:1:	C[6]-3:C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HN)(H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]H)(NHH)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6]H)(C[6]C[6]HN)(H){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(H)2	118.0940	0.000	1	118.0940	0.000	1	118.0940	0.000	1	119.5185	4.058	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	4:2:1:	4:4:4:	C[6,6a]-3:C[6]-3:N-3:F-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:S-4:S-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F)	C[6](C[6]C[6,6a]FN)(O[6]C[6])(O)	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(NSS)(F){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]FN)(O[6]C[6])(O){2|C<3>,2|H<1>}	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:3:1:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6a]-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NC[6a]H)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[5,6]H)(H)	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NC[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HN)(C[6]C[5,6]H)(H){4|C<3>}	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H)	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:4:1:	C[6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:H-1:	C[6](C[6]C[6]H)2(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(CCCH)(H)	C[6](C[6]C[6]H)2(NCH)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CCCH)(H)	121.0400	3.058	2	121.0400	9.348	2	121.0400	9.348	2	121.0400	9.348	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	4:3:1:	4:4:4:	C[6,6a]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NCC)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(H)	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(NCC)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>}	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	113.6935	0.385	2	113.6935	0.149	2	113.6935	0.149	2	113.6935	0.149	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:1:	4:4:1:	4:4:2:	C[5a,6]-3:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-4:O-2:	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(NCO)(H)	C[6](C[6]C[5a,6]HN)(C[6]C[6,6]HH)(O)	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(NCO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HN)(C[6]C[6,6]HH)(O){2|C<3>,2|C<4>}	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	111.8880	0.000	1	111.8880	0.000	1	111.8880	0.000	1	111.8880	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	3:4:1:	4:1:1:	C[6]-3:C[6a]-3:N[6]-3:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]N)(O)	N(C[6]C[6a]C[6]N[6])(H)2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(N[6]C[6]C)(NHH){1|O<1>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]N)(O){1|C<4>,1|H<1>,5|C<3>}	N(C[6]C[6a]C[6]N[6])(H)2	109.7770	1.191	2	109.7770	1.418	2	109.7770	1.418	2	109.7770	1.418	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	3:4:1:	4:3:1:	N[6]-3:C[6]-3:C[6a]-3:N-3:	C[5,6]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH)	C[6](C[5,6]C[5,6,6a]C[5])(C[6]C[6a]N[6]N)(H)	N(C[6]C[6a]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]C)(C[6]C[5,6]H)(C[6a]C[6a]2)(NCH){2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6,6a]C[5])(C[6]C[6a]N[6]N)(H){1|N<3>,1|O<1>,5|C<3>}	N(C[6]C[6a]C[6]N[6])(COO)(H)	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	3:4:1:	4:4:4:	C[6]-3:C[6a]-3:C[6]-3:N-3:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]O[6]O)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]N)(O)	N(C[6]C[6a]C[6]2)(CH3)2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]O[6]O)(NCC){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]N)(O){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N(C[6]C[6a]C[6]2)(CH3)2	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	4:2:1:	4:2:1:	C[6]-3:C[6]-3:C-3:N-3:	C[6]-4:O[6]-2:O-1:	C[6]-4:O-2:H-1:	C[6](C[6]O[6]O)2(CCN)(NHO)	C[6](C[6]C[6]CN)(O[6]C[6])(O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]O[6]O)2(CCN)(NHO){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(O){1|O<1>,1|O<2>,2|C<4>}	N(C[6]C[6]2C)(OH)(H)	109.1310	2.838	2	109.1310	8.056	2	109.1310	8.056	2	109.1310	8.056	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	4:2:1:	4:4:4:	C[6]-3:C[6a]-3:C[6]-3:N-3:	C[6]-4:O[6]-2:O-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]O[6]O)(NCC)	C[6](C[6]C[6a]C[6]N)(O[6]C[6,6a])(O)	N(C[6]C[6a]C[6]2)(CH3)2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]O[6]O)(NCC){2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]N)(O[6]C[6,6a])(O){1|O<1>,4|C<3>}	N(C[6]C[6a]C[6]2)(CH3)2	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	4:3:1:	4:2:1:	C[6]-3:C[6]-3:C-3:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:O-2:H-1:	C[6](C[6]N[6]O)2(CCN)(NHO)	C[6](C[6]C[6]CN)(N[6]C[6]C)(O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CCN)(NHO){1|C<3>,2|C<4>}	C[6](C[6]C[6]CN)(N[6]C[6]C)(O){1|N<3>,2|O<1>}	N(C[6]C[6]2C)(OH)(H)	109.1485	1.172	4	109.1485	1.374	4	109.1485	1.374	4	109.1485	1.374	4	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:3:	4:4:1:	4:2:1:	C[5a,6]-3:C[6]-3:C-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:O-2:H-1:	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO)	C[6](C[6]C[5a,6]CN)(C[6]C[6,6]HH)(O)	N(C[6]C[5a,6]C[6]C)(OC)(H)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]CN)(C[6]C[6,6]HH)(O){2|C<3>,2|C<4>}	N(C[6]C[5a,6]C[6]C)(OC)(H)	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:4:	3:4:1:	4:4:1:	C[6]-3:C[6]-3:N-3:C-4:	C[6,6a]-3:C[6]-4:O-1:	C[3x6]-4:C[6]-4:H-1:	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	114.4550	0.000	1	114.4550	0.000	1	114.4550	0.000	1	112.1355	10.760	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:3:4:	3:4:1:	4:4:1:	C[6]-3:C[6]-3:N-3:C-4:	N[6]-3:C[6]-4:O-1:	C[3x6]-4:C[6]-4:H-1:	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3)	C[6](N[6]C[6,6a]C[6a])(C[6]C[6]CN)(O)	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	C[6](C[6]C[6,6a]O)(C[6]N[6]O)(NC[3x6]H)(CH3){3|C<3>}	C[6](N[6]C[6,6a]C[6a])(C[6]C[6]CN)(O){1|O<1>,4|C<3>}	N(C[3x6]C[6,6]3)(C[6]C[6]2C)(H)	109.8160	0.000	1	109.8160	0.000	1	109.8160	0.000	1	112.1355	10.760	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:4:3:	4:2:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-2:Br-1:	C[6]-4:S-3:H-1:	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6])(Br)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,1|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6])(Br){1|C<3>,1|H<1>,1|O<1>}	N(C[6]C[6]2C)(SCO)(H)	108.6080	0.000	1	108.6080	0.000	1	108.6080	0.000	1	108.6080	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:2:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:O-2:H-1:	C[6](C[6]N[6]O)2(CC[6a]HH)(NHO)	C[6](C[6]C[6]CN)(N[6]C[6]C)(O)	N(C[6]C[6]2C)(OH)(H)	C[6](C[6]N[6]O)2(CC[6a]HH)(NHO){1|C<3>,2|C<4>}	C[6](C[6]C[6]CN)(N[6]C[6]C)(O){1|N<3>,2|O<1>}	N(C[6]C[6]2C)(OH)(H)	109.8357	2.260	6	109.8357	5.107	6	109.8357	5.107	6	109.8357	5.107	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:Br-1:	C[6]-4:S-3:H-1:	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(Br)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(Br){1|C<3>,1|H<1>,1|O<1>}	N(C[6]C[6]2C)(SCO)(H)	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	110.3927	0.567	3	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-3:H-1:	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,1|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|Br<1>,1|C<2>,1|O<1>}	N(C[6]C[6]2C)(SCO)(H)	110.9090	0.000	1	110.8245	0.014	2	110.8245	0.014	2	110.3927	0.567	3	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:3:4:3:	4:3:1:	4:3:1:	C[6]-3:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-3:H-1:	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)(NHS){1|C<3>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|Br<1>,1|C<3>,1|O<1>}	N(C[6]C[6]2C)(SCO)(H)	110.7400	0.000	1	110.8245	0.014	2	110.8245	0.014	2	110.3927	0.567	3	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:3:2:	C[6]-3:C[6]-4:N-3:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:C-3:O-2:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(COO)(OH)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(NCO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(O){1|C<4>,2|C<3>,3|H<1>}	N(C[6]C[6]2H)(COO)(OH)	111.7950	0.000	1	111.7950	0.000	1	111.7950	0.000	1	111.7950	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:1:	3:4:1:	4:4:1:	C[6]-3:C[6]-4:N-3:H-1:	N[5,6]-3:C[6]-4:O-1:	C[6]-4:S-4:H-1:	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(NHS)(H){1|H<1>,1|I<1>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HN)(O){1|C<3>,3|C<4>,4|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	109.3320	0.882	2	109.3320	0.779	2	109.3320	0.779	2	109.3320	0.779	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:1:	4:4:3:	4:4:4:	C[6]-3:C[6]-4:N-3:H-1:	C[6,6]-4:C[6]-4:C-3:	C[6]-4:C-4:C-4:	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(NCC)(H)	C[6](C[6,6]C[3,6,6]C[6]H)(C[6]C[6]HN)(CHH)	N(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(NCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[3,6,6]C[6]H)(C[6]C[6]HN)(CHH){4|C<4>,4|H<1>}	N(C[6]C[6]2H)(CH3)2	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:3:	4:3:4:	4:3:1:	C[6,6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-3:C[6]-4:	C[6]-4:C[6a]-3:H-1:	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(C[6]C[6]2)(NC[6a]H)	C[6](C[6]C[6,6a]C[6]N)(C[6]C[6,6a]N)(C[6]C[6]HH)	N(C[6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H)	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(C[6]C[6]2)(NC[6a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6a]C[6]N)(C[6]C[6,6a]N)(C[6]C[6]HH){1|C<4>,2|C<3>,2|N<2>,4|H<1>}	N(C[6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H)	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:3:	4:4:1:	4:1:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O)	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,4|H<1>}	N(C[6]C[6a]C[6]2)(H)2	101.2852	0.348	4	104.5436	27.942	8	104.0078	23.009	10	104.0078	23.009	10	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:3:	4:4:1:	4:1:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O)	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N(C[6]C[6a]C[6]2)(H)2	107.8020	6.063	4	104.5436	27.942	8	104.0078	23.009	10	104.0078	23.009	10	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:3:	4:4:1:	4:1:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HO)(O)	N(C[6]C[6a]C[6]2)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NHH){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HO)(O){1|C<4>,2|C<3>,4|H<1>}	N(C[6]C[6a]C[6]2)(H)2	101.8645	0.018	2	101.8645	0.000	2	104.0078	23.009	10	104.0078	23.009	10	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	3:4:3:3:	4:4:1:	4:4:1:	C[6a]-3:C[6]-4:C[6]-3:N-3:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-4:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O)	N(C[6]C[6a]C[6]2)(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(NCH){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]N)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,4|H<1>}	N(C[6]C[6a]C[6]2)(CH3)(H)	101.6295	0.405	2	101.6295	0.164	2	101.6295	0.164	2	101.6295	0.164	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	3:3:4:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:	C[6]-4:C-4:C-4:	C[6](C[6]C[6a]S[6]H)(C[6]C[6a]C[6])(NCC)(H)	C[6](C[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]HN)	N(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6a]S[6]H)(C[6]C[6a]C[6])(NCC)(H){1|O<2>,2|O<1>,5|C<3>}	C[6](C[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]HN){1|S<4>,3|H<1>,5|C<3>}	N(C[6]C[6]2H)(CH3)2	108.6830	0.000	1	108.6830	0.000	1	108.6830	0.000	1	108.6830	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	3:4:1:	3:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(NC[6a]C)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H){1|H<1>,1|O<2>,2|C<3>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	113.4800	0.776	2	113.4800	0.603	2	113.4800	0.603	2	113.4800	0.603	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	3:4:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:S-4:H-1:	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H)	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]H)(NHS)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]C[6]HN)(H){1|H<1>,1|N<3>,2|C<3>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	110.8670	0.000	1	110.8670	0.000	1	110.8670	0.000	1	110.8670	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	3:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NC[6a]C)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NC[6a]C)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|O<2>,2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	112.1580	0.000	1	112.1580	0.000	1	112.1580	0.000	1	112.1580	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NHH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(NHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6]C[6]2H)(H)2	110.0720	0.000	1	110.0720	0.000	1	110.0720	0.000	1	110.0720	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Br-1:	C[5]-4:C[6]-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br)	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br){1|C<4>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	108.8105	0.233	2	108.6623	0.093	3	108.6623	0.093	3	108.9067	0.579	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:Br-1:	C[5]-4:C[6]-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br)	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(NC[5]H)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(Br){1|C<4>,4|H<1>}	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	108.3660	0.000	1	108.6623	0.093	3	108.6623	0.093	3	108.9067	0.579	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:H-1:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6]C[6]2H)(CC[6a]CH)(H)	107.9980	0.000	1	107.9980	0.000	1	108.6510	0.853	2	108.9067	0.579	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:H-1:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6]C[6]2H)(CC[6a]HH)(H)	109.3040	0.000	1	109.3040	0.000	1	108.6510	0.853	2	108.9067	0.579	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NHS)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	110.1510	0.000	1	110.1510	0.000	1	110.1510	0.000	1	108.9067	0.579	6	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCC)(H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(H)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	C[6](C[6]C[6]HO)(C[6]C[6]H)(NCC)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]C[6]H)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	116.3680	0.000	1	116.3680	0.000	1	116.3680	0.000	1	116.3680	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:3:3:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCC)(H)	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO)	N(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCC)(H){1|C<3>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CH3)2	115.3330	0.000	1	115.3330	0.000	1	115.3330	0.000	1	115.3330	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:4:1:	4:4:4:	C[6,6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-4:C-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(NCC)(H)	C[6](C[6]C[6,6]HN)(C[6]C[6]HH)(O)	N(C[6]C[6,6]C[6]H)(CH3)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(NCC)(H){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]HN)(C[6]C[6]HH)(O){2|C<4>,3|H<1>}	N(C[6]C[6,6]C[6]H)(CH3)2	115.6300	0.000	1	115.6300	0.000	1	115.6300	0.000	1	115.6300	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:4:2:	4:4:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:C-2:	C[6]-4:S-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[6])	N(C[6]C[6]2H)(SC[6a]OO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NHS)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[6]){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(SC[6a]OO)(H)	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:1:	4:4:2:	4:4:4:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:N-2:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]HH)(C[6]C[6]N)(NCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NO)	N(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]HH)(C[6]C[6]N)(NCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HN)(NO){1|C<4>,4|H<1>}	N(C[6]C[6]2H)(CH3)2	111.0210	0.000	1	111.0210	0.000	1	111.0210	0.000	1	111.0210	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:3:3:	4:3:1:	4:4:4:	C[6]-4:C[6]-3:C[6]-3:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]2N)(C[6]C[6]H)2(NCC)	C[6](C[6]C[6]2N)(C[6]N[6]H)(H)	N(C[6]C[6]3)(CH3)2	C[6](C[6]C[6]2N)(C[6]C[6]H)2(NCC){1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]C[6]2N)(C[6]N[6]H)(H){1|B<3>,1|H<1>,1|N<3>,3|C<3>}	N(C[6]C[6]3)(CH3)2	109.1647	1.567	4	109.1647	2.456	4	109.1647	2.456	4	109.1647	2.456	4	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:4:3:	4:3:1:	4:1:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH)	C[6](C[6]C[6]CN)(N[6]C[6]H)(O)	N(C[6]C[6]2C)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NHH){1|C<4>,3|H<1>}	C[6](C[6]C[6]CN)(N[6]C[6]H)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(H)2	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:4:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6]-4:S-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)	N(C[6]C[6]2C)(SCO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHH)(NHS){1|C<4>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(SCO)(H)	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	110.1305	3.493	2	110.1201	19.899	76	110.6172	19.707	92
466	762	956	0:SP3_SP2_SP3	C[6]	C[6]	N	4:3:4:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-4:N-3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH)	C[6](C[6]C[6]CN)(N[6]C[6]H)(O)	N(C[6]C[6]2C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(NCH){1|C<4>,3|H<1>}	C[6](C[6]C[6]CN)(N[6]C[6]H)(O){1|C<4>,4|H<1>}	N(C[6]C[6]2C)(COO)(H)	108.8090	0.000	1	108.8090	0.000	1	108.8090	0.000	1	110.1305	3.493	2	110.1201	19.899	76	110.6172	19.707	92
466	762	961	0:SP3_SP2_SP3	C[6,6]	C[6]	S[6]	4:4:3:1:	4:3:1:	4:3:1:1:	C[6,6]-4:S[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:N[6]-3:O-1:O-1:	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]H)(H)	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H){3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>,2|O<1>}	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	108.7375	0.756	2	108.7375	0.571	2	108.7375	0.571	2	108.7375	0.571	2	108.7375	0.571	2	108.7375	0.571	2
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	3:4:1:1:	3:4:1:	3:4:1:1:	C[6]-3:S[6]-4:Br-1:Br-1:	C[6,6a]-3:C[6]-4:O-1:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Br2)(O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Br2)(O){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	107.8635	0.175	2	107.8635	0.031	2	107.8635	0.031	2	109.8691	4.506	9	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	3:4:1:1:	3:4:1:	3:4:1:1:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6,6a]-3:C[6]-4:O-1:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Cl2)(O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]Cl2)(O){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	107.6475	0.913	2	107.6475	0.833	2	107.6475	0.833	2	109.8691	4.506	9	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	3:4:1:1:	3:4:1:	3:4:1:1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(O){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	111.5600	0.862	5	111.5600	0.744	5	111.5600	0.744	5	109.8691	4.506	9	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	3:4:1:1:	3:4:2:	3:4:1:1:	C[6]-3:S[6]-4:Cl-1:H-1:	C[6,6a]-3:C[6]-4:N-2:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]ClH)(NN)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]ClH)(NN){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2{1|N<2>,2|C<3>}	108.9043	0.718	6	108.9043	0.516	6	108.9043	0.516	6	110.1808	1.378	18	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	3:4:1:1:	3:4:2:	3:4:1:1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:N-2:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(NN)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(NN){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	110.8191	0.750	12	110.8191	0.563	12	110.8191	0.563	12	110.1808	1.378	18	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:1:	4:4:1:1:	S[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:O-1:O-1:	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2	C[6](C[6]S[6]HH)(C[6]C[6]F)(H)	S[6](C[6]C[6]HH)2(O)2	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2{1|C<4>,1|F<1>,2|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]F)(H){1|H<1>,2|C<4>,2|O<1>}	S[6](C[6]C[6]HH)2(O)2{1|C<3>,1|C<4>,2|H<1>}	112.3460	0.000	1	112.3460	0.000	1	112.3460	0.000	1	112.3460	0.000	1	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:4:	4:4:1:1:	S[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:O-1:O-1:	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2	C[6](C[6]S[6]HH)(C[6]C[6]C)(CH3)	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2{4|C<4>}	C[6](C[6]S[6]HH)(C[6]C[6]C)(CH3){1|C<4>,2|H<1>,2|O<1>}	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2{2|Fe<10>,1|C<3>,2|H<1>,5|C<4>}	113.4675	1.689	2	113.4675	2.854	2	113.4675	2.854	2	113.4675	2.854	2	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:	4:4:1:1:	S[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:O-1:O-1:	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2	C[6](C[6]C[6]HH)(C[6]S[6]HH)(O)	S[6](C[6]C[6]HH)2(O)2	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]HH)(O){1|C<4>,2|H<1>,2|O<1>}	S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|O<1>,2|H<1>}	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	110.2930	3.105	32	110.2930	3.105	32
466	762	961	6:SP3_SP2_SP3	C[6]	C[6]	S[6]	4:3:4:1:	4:2:1:	4:4:1:1:	S[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:C[6]-4:O-1:O-1:	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H)	C[6](C[6]S[6]CH)(O[6]C[6])(O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H){1|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(O[6]C[6])(O){1|H<1>,2|C<4>,2|O<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	110.2930	3.105	32	110.2930	3.105	32
466	762	967	0:SP3_SP2_SP3	C[6]	C[6]	O	3:4:2:4:	4:2:1:	4:1:1:1:	C[6]-3:C-4:N[6]-2:O-4:	C[6]-4:O[6]-2:O-1:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]O[6]O)(CC[6a]HN)(N[6]C[6])(OH3)	C[6](C[6]N[6]CO)(O[6]C[6])(O)	O(C[6]C[6]N[6]C)(H)3	C[6](C[6]O[6]O)(CC[6a]HN)(N[6]C[6])(OH3){1|C<4>,1|O<2>}	C[6](C[6]N[6]CO)(O[6]C[6])(O){1|C<3>,1|C<4>,1|H<1>}	O(C[6]C[6]N[6]C)(H)3	102.7570	0.000	1	102.7570	0.000	1	102.7570	0.000	1	102.7570	0.000	1	102.7570	0.000	1	102.7570	0.000	1
466	762	969	0:SP3_SP-NON_SP2	C[6]	C[6]	Ga	3:3:3:1:	4:3:3:	3:4:4:	C[6]-3:C[6]-3:Ga-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6a]C[6])2(GaC[6a]C)(H)	C[6](C[6]C[6]GaH)(C[6a]C[6a]2)(C[6]C[6]H)	Ga(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C[6](C[6]C[6a]C[6])2(GaC[6a]C)(H){2|H<1>,5|C<3>}	C[6](C[6]C[6]GaH)(C[6a]C[6a]2)(C[6]C[6]H){1|H<1>,2|C<4>,4|C<3>}	Ga(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	120.7680	1.898	2	120.7680	3.602	2	120.7680	3.602	2	120.7680	3.602	2	120.7680	3.602	2	120.7680	3.602	2
466	762	979	0:SP3_SP2_SP2	C[6]	C[6]	Si	3:4:3:1:	4:3:3:	4:4:4:	C[6]-3:C[6]-4:Si-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:	C[6]-4:C-4:C-4:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SiCC)(H)	C[6](C[6]C[6]SiH)(C[6a]C[6a]2)(C[6]C[6]H)	Si(C[6]C[6]2H)(CCHH)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(SiCC)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6](C[6]C[6]SiH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,6|H<1>}	Si(C[6]C[6]2H)(CCHH)2	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	3:3:3:2:	4:3:3:	4:2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-3:C-2:	C[3x6]-4:C[6,6]-3:C[6a]-3:	C[3x6]-4:C-2:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C[6a])(CC)	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C[6a])(C[6a]C[6a,6a]2)	C(C[3x6]C[6,6,6a]2C[6,6])(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C[6a])(CC){1|C<4>,2|H<1>,7|C<3>}	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C[6a])(C[6a]C[6a,6a]2){10|C<3>,1|H<1>}	C(C[3x6]C[6,6,6a]2C[6,6])(CC[6a])	112.8140	0.000	1	112.8140	0.000	1	112.8140	0.000	1	112.8140	0.000	1	110.8349	12.353	7	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	3:4:4:2:	4:2:2:	4:1:	C[6,6]-3:C[6,6]-4:C[6,6]-4:C-2:	C[3x6]-4:N[6]-2:O[6]-2:	C[3x6]-4:N-1:	C[3x6](C[6,6]N[6]O[6])(C[6,6]C[6]2H)2(CN)	C[6,6](C[3x6]C[6,6]2C)(N[6]C[6])(O[6]C[6])	C(C[3x6]C[6,6]3)(N)	C[3x6](C[6,6]N[6]O[6])(C[6,6]C[6]2H)2(CN){1|C<2>,1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]2C)(N[6]C[6])(O[6]C[6]){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C(C[3x6]C[6,6]3)(N)	105.0630	0.000	1	105.0630	0.000	1	105.0630	0.000	1	105.0630	0.000	1	110.8349	12.353	7	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	4:3:3:2:	4:2:2:	4:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-2:	C[3x6]-4:N[6,6]-2:O-2:	C[3x6]-4:N-1:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]N)(C[6,6]N[6,6]O)(CN)	C[6,6](C[3x6]C[6,6]2C)(N[6,6]C[3x6])(OC)	C(C[3x6]C[6,6]3)(N)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]N)(C[6,6]N[6,6]O)(CN){1|C<2>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2C)(N[6,6]C[3x6])(OC){1|C<3>,1|N<3>,4|C<4>}	C(C[3x6]C[6,6]3)(N)	113.9835	0.269	2	113.9835	0.073	2	113.9835	0.073	2	113.9835	0.073	2	110.8349	12.353	7	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	4:3:3:2:	4:3:3:	4:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-2:	C[3x6]-4:C[6,6]-3:N-3:	C[3x6]-4:N-1:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]N)(C[6,6]N[6,6]O)(CN)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]C)(NHH)	C(C[3x6]C[6,6]3)(N)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]N)(C[6,6]N[6,6]O)(CN){1|C<2>,1|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]C)(NHH){1|N<2>,1|O<2>,4|C<4>}	C(C[3x6]C[6,6]3)(N)	111.5755	0.057	2	111.5755	0.003	2	111.5755	0.003	2	111.5755	0.003	2	110.8349	12.353	7	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	4:4:3:2:	4:3:2:	4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-2:	C[3x6]-4:N[6]-3:N[6]-2:	C[3x6]-4:N-1:	C[3x6](C[6,6]C[6]2H)2(C[6,6]N[6]2)(CN)	C[6,6](C[3x6]C[6,6]2C)(N[6]C[6a]C[6])(N[6]C[6])	C(C[3x6]C[6,6]3)(N)	C[3x6](C[6,6]C[6]2H)2(C[6,6]N[6]2)(CN){1|C<2>,1|C<4>,4|C<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]2C)(N[6]C[6a]C[6])(N[6]C[6]){1|N<3>,1|O<1>,2|H<1>,3|C<3>,3|C<4>}	C(C[3x6]C[6,6]3)(N)	106.8490	0.000	1	106.8490	0.000	1	106.8490	0.000	1	106.8490	0.000	1	110.8349	12.353	7	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6]	C	4:4:3:2:	3:4:1:	4:1:	C[3x6]-4:C[3x6]-4:C[6]-3:C-2:	C[6,6a]-3:C[3x6]-4:O-1:	C[3x6]-4:N-1:	C[3x6](C[3x6]C[3x6]O[6]H)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[3x6]2C)(O)	C(C[3x6]C[3x6]2C[6])(N)	C[3x6](C[3x6]C[3x6]O[6]H)(C[3x6]C[6,6]2H)(C[6]C[6,6a]O)(CN){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[3x6]2C)(O){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[3x6]C[3x6]2C[6])(N)	106.4720	0.205	2	106.4720	0.042	2	106.4720	0.042	2	106.4720	0.042	2	106.7780	0.282	5	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6]	C	4:4:3:2:	4:2:1:	4:1:	C[3x6]-4:C[6,6]-4:C[6]-3:C-2:	C[3x6]-4:N[6]-2:O-1:	C[3x6]-4:N-1:	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CN)	C[6](C[3x6]C[3x6]C[6,6]C)(N[6]C[6])(O)	C(C[3x6]C[3x6]C[6,6]C[6])(N)	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CN){1|C<2>,1|C<4>,3|C<3>,4|H<1>}	C[6](C[3x6]C[3x6]C[6,6]C)(N[6]C[6])(O){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[3x6]C[3x6]C[6,6]C[6])(N)	106.2830	0.000	1	106.2830	0.000	1	106.2830	0.000	1	106.2830	0.000	1	106.7780	0.282	5	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[3x6]	C[6]	C	4:4:3:2:	4:3:1:	4:1:	C[3x6]-4:C[6,6]-4:C[6]-3:C-2:	C[3x6]-4:N[6,6]-3:O-1:	C[3x6]-4:N-1:	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]N[6,6]O)(CN)	C[6](C[3x6]C[3x6]C[6,6]C)(N[6,6]C[6,6]2)(O)	C(C[3x6]C[3x6]C[6,6]C[6])(N)	C[3x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]N[6,6]O)(CN){1|C<2>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[3x6]C[3x6]C[6,6]C)(N[6,6]C[6,6]2)(O){1|C<3>,1|N<2>,1|N<3>,3|H<1>,4|C<4>}	C(C[3x6]C[3x6]C[6,6]C[6])(N)	107.3315	0.202	2	107.3315	0.041	2	107.3315	0.041	2	107.3315	0.041	2	106.7780	0.282	5	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:3:2:	4:4:3:	4:1:	C[6,6]-3:C[6]-4:C[6]-3:C-2:	C[6,6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O)(CN)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O)(CN){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]H){2|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(N)	109.4870	0.000	2	109.4870	0.000	2	109.4870	0.000	2	109.4870	0.000	2	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:3:2:	4:4:3:	4:2:	C[6,6]-3:C[6]-4:C[6]-3:C-2:	C[6,6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:C-2:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC){1|C<2>,2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH)	113.2415	0.532	2	113.2415	0.284	2	113.2415	0.284	2	113.2415	0.284	2	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:4:2:	4:4:3:	4:1:	C[6,6]-3:C[6]-4:C[6]-4:C-2:	C[5,6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)2(CN)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)2(CN){1|O<2>,4|C<4>,4|H<1>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(C[6]C[6]H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	109.0710	0.000	1	108.2440	1.368	2	108.2440	1.368	2	108.3418	0.997	4	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:4:2:	4:4:3:	4:1:	C[6,6]-3:C[6]-4:C[6]-4:C-2:	C[5,6]-4:C[6,6]-4:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)2(CN)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)2(CN){1|O<2>,4|C<4>,4|H<1>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(C[6]C[6]H){1|O<2>,4|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	107.4170	0.000	1	108.2440	1.368	2	108.2440	1.368	2	108.3418	0.997	4	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:4:2:	4:4:3:	4:1:	C[6,6]-3:C[6]-4:C[6]-4:C-2:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(CN)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(CN){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	107.5490	0.000	1	107.5490	0.000	1	108.4395	1.586	2	108.3418	0.997	4	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	3:4:4:2:	4:4:3:	4:1:	C[6,6]-3:C[6]-4:C[6]-4:C-2:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)2(CN)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HO)(C[6]C[6]H)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)2(CN){1|O<2>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HO)(C[6]C[6]H){1|O<2>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	109.3300	0.000	1	109.3300	0.000	1	108.4395	1.586	2	108.3418	0.997	4	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	4:3:2:1:	4:4:1:	4:3:	C[3x6]-4:C[6,6]-3:C-2:H-1:	C[6,6]-4:N[3x6]-4:H-1:	C[6,6]-4:C-3:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(CC)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(CC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)	116.3450	0.000	1	116.3450	0.000	1	116.3450	0.000	1	116.3450	0.000	1	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	4:3:3:2:	4:3:2:	4:1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C-2:	C[6,6]-4:N[6,6]-3:N[6]-2:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6,6]N[6,6]N[6])(CN)	C[6,6](C[6,6]C[3x6]C[6,6]C)(N[6,6]C[6,6]C[6])(N[6]C[6,6])	C(C[6,6]C[3x6]C[6,6]2)(N)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6,6]N[6,6]N[6])(CN){1|C<2>,2|C<3>,4|H<1>,5|C<4>}	C[6,6](C[6,6]C[3x6]C[6,6]C)(N[6,6]C[6,6]C[6])(N[6]C[6,6]){1|C<3>,1|N<3>,1|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[3x6]C[6,6]2)(N)	108.8630	0.281	2	108.8630	0.079	2	108.8630	0.079	2	108.8630	0.079	2	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	4:3:3:2:	4:3:3:	4:1:	C[6]-4:C[6]-3:C[6,6]-3:C-2:	C[6,6]-4:C[6]-3:C[6]-3:	C[6,6]-4:N-1:	C[6,6](C[6]C[6,6a]CC)(C[6]C[6,6a]O)(C[6,6]C[6]2)(CN)	C[6,6](C[6,6]C[6]2C)(C[6]C[6,6a]O)2	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6]C[6,6a]CC)(C[6]C[6,6a]O)(C[6,6]C[6]2)(CN){1|O<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6,6a]O)2{1|O<1>,2|C<4>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(N)	109.1390	0.000	1	109.1390	0.000	1	109.1390	0.000	1	109.1390	0.000	1	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	4:3:3:2:	4:3:4:	4:1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C-2:	C[6,6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6,6]N[6,6]N[6])(CN)	C[6,6](C[6,6]C[3x6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)	C(C[6,6]C[3x6]C[6,6]2)(N)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6,6]N[6,6]N[6])(CN){1|C<2>,2|C<3>,4|H<1>,5|C<4>}	C[6,6](C[6,6]C[3x6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[3x6]C[6,6]2)(N)	110.7230	0.209	2	110.7230	0.044	2	110.7230	0.044	2	111.1323	0.525	3	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6,6]	C	4:3:3:2:	4:3:4:	4:1:	C[3x6]-4:C[6,6]-3:C[6]-3:C-2:	C[6,6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]N[6]N)(CN)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)	C(C[6,6]C[3x6]C[6,6]C[6])(N)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]N[6]N)(CN){1|C<2>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<1>,2|H<1>,6|C<4>}	C(C[6,6]C[3x6]C[6,6]C[6])(N)	111.9510	0.000	1	111.9510	0.000	1	111.9510	0.000	1	111.1323	0.525	3	110.3621	5.886	15	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	3:4:3:2:	4:3:1:	4:2:	C[6,6]-3:C[6]-4:C[6]-3:C-2:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-2:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC){1|C<2>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH)	104.0175	0.527	2	104.0175	0.278	2	104.0175	0.278	2	104.0175	0.278	2	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	3:4:3:2:	4:4:1:	4:1:	C[6,6]-3:C[6]-4:C[6]-3:C-2:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O)(CN)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(C[6]C[6]O)(CN){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(O){1|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(N)	106.6480	0.000	2	106.6480	0.000	2	106.6480	0.000	2	106.6480	0.000	2	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:3:2:	3:4:1:	4:1:	C[6]-4:C[6]-3:C[6,6]-3:C-2:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:N-1:	C[6,6](C[6]C[6,6a]CC)(C[6]C[6,6a]O)(C[6,6]C[6]2)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6]C[6,6a]CC)(C[6]C[6,6a]O)(C[6,6]C[6]2)(CN){1|O<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(O){1|H<1>,2|C<4>,5|C<3>}	C(C[6,6]C[6,6]C[6]2)(N)	104.7110	0.000	1	104.7110	0.000	1	104.7110	0.000	1	104.7110	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:3:2:	4:2:3:	4:1:	C[3x6]-4:C[6,6]-3:C[6]-3:C-2:	C[6,6]-4:N[6]-2:N-3:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]N[6]N)(CN)	C[6](C[6,6]C[3x6]C[6,6]C)(N[6]C[6])(NHH)	C(C[6,6]C[3x6]C[6,6]C[6])(N)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]N[6]N)(CN){1|C<2>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6,6]C)(N[6]C[6])(NHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]C[6])(N)	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:3:2:	4:4:2:	4:1:	C[6,6]-4:C[6]-3:C[6]-3:C-2:	C[6,6]-4:C[6]-4:N-2:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]C)(C[6]C[6]N)(CN)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(NN)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]C)(C[6]C[6]N)(CN){2|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(NN){1|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:3:2:	4:4:3:	4:1:	C[6,6]-4:C[6]-3:C[6]-3:C-2:	C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]C)(C[6]C[6]N)(CN)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]C)(C[6]C[6]N)(CN){2|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH){1|N<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	107.0440	0.000	1	107.0440	0.000	1	107.0440	0.000	1	107.0440	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:4:2:	3:4:1:	4:1:	C[6,6]-4:C[6]-3:C[6]-4:C-2:	C[6,6a]-3:C[6,6]-4:O-1:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CH)(CN){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(N)	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:3:4:2:	4:3:1:	4:1:	C[6,6]-4:C[6]-3:C[6]-4:C-2:	C[6,6]-4:N[5,6]-3:O-1:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2H)(C[6]N[5,6]O)(C[6]C[6]HH)(CN)	C[6](C[6,6]C[6,6]C[6]C)(N[5,6]C[5,6]C[5])(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2H)(C[6]N[5,6]O)(C[6]C[6]HH)(CN){1|C<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(N[5,6]C[5,6]C[5])(O){5|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	104.4020	0.000	1	104.4020	0.000	1	104.4020	0.000	1	104.4020	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:2:1:	4:1:	C[6,6]-4:C[6]-4:C[6]-3:C-2:	C[6,6]-4:O[6]-2:O-1:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6]C[6]CH)(C[6]O[6]O)(CN)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6]C[6]CH)(C[6]O[6]O)(CN){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(N)	108.3030	0.000	1	108.3030	0.000	1	108.3030	0.000	1	108.3030	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:2:1:	4:2:	C[5,6,6]-4:C[6]-4:C[6]-3:C-2:	C[6,6]-4:O[6]-2:O-1:	C[6,6]-4:C-2:	C[6,6](C[5,6,6]C[5,6,6]C[5]H)(C[6]C[6]HO)(C[6]O[6]O)(CC)	C[6](C[6,6]C[5,6,6]C[6]C)(O[6]C[6])(O)	C(C[6,6]C[5,6,6]C[6]2)(CSi)	C[6,6](C[5,6,6]C[5,6,6]C[5]H)(C[6]C[6]HO)(C[6]O[6]O)(CC){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(O[6]C[6])(O){1|O<2>,3|C<4>,4|H<1>}	C(C[6,6]C[5,6,6]C[6]2)(CSi)	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:3:1:	4:1:	C[5,6]-4:C[6,6]-4:C[6]-3:C-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:N-1:	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6]2H)(C[6]N[6]O)(CN)	C[6](C[6,6]C[5,6]C[6,6]C)(N[6]C[6]H)(O)	C(C[6,6]C[5,6]C[6,6]C[6])(N)	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6]2H)(C[6]N[6]O)(CN){1|N<3>,1|O<1>,2|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[5,6]C[6,6]C)(N[6]C[6]H)(O){2|H<1>,3|C<3>,3|C<4>}	C(C[6,6]C[5,6]C[6,6]C[6])(N)	106.6320	0.000	1	106.6320	0.000	1	106.6320	0.000	1	104.8670	6.230	2	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:3:1:	4:1:	C[6]-4:C[6,6]-4:C[6]-3:C-2:	C[6,6]-4:N[6]-3:O-1:	C[6,6]-4:N-1:	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2H)(C[6]N[6]O)(CN)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2H)(C[6]N[6]O)(CN){2|C<4>,3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	103.1020	0.000	1	103.1020	0.000	1	103.1020	0.000	1	104.8670	6.230	2	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:3:2:	4:1:	C[6,6]-4:C[6]-4:C[6]-3:C-2:	C[6,6]-4:N[6]-3:N-2:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HO)(C[6]N[6]N)(CN)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]H)(NC[6a])	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HO)(C[6]N[6]N)(CN){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]H)(NC[6a]){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(N)	107.9540	0.000	1	107.9540	0.000	1	107.9540	0.000	1	107.9540	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:3:2:	4:4:1:	4:1:	C[6,6]-4:C[6]-4:C[6]-3:C-2:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:N-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(CN)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O)	C(C[6,6]C[6,6]C[6]2)(N)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(CN){3|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O){1|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(N)	107.7810	0.000	1	107.7810	0.000	1	107.7810	0.000	1	107.7810	0.000	1	106.7665	4.905	16	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6,6]	C	4:3:2:1:	4:4:3:	4:2:	C[5,6]-4:C[6,6]-3:C-2:H-1:	C[6,6]-4:C[6]-4:C[6]-3:	C[6]-4:C-2:	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CC)(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]C)	C(C[6]C[5,6]C[6,6]H)(CC[6a])	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CC)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]C){2|C<3>,2|C<4>,6|H<1>}	C(C[6]C[5,6]C[6,6]H)(CC[6a])	111.0035	0.909	2	111.0035	0.826	2	111.0035	0.826	2	111.0035	0.826	2	111.0035	0.826	2	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	2:3:2:1:	3:3:4:	4:1:	O[6]-2:C[6]-3:C-2:H-1:	N[6]-3:C-3:C[6]-4:	C[6]-4:N-1:	C[6](O[6]C[5,6])(C[6]N[6]C)(CN)(H)	C[6](N[6]C[5,6]Ni)(CC[5a]C[6a])(C[6]O[6]CH)	C(C[6]C[6]O[6]H)(N)	C[6](O[6]C[5,6])(C[6]N[6]C)(CN)(H){1|Ni<4>,1|H<1>,2|C<3>}	C[6](N[6]C[5,6]Ni)(CC[5a]C[6a])(C[6]O[6]CH){1|C<3>,1|C<4>}	C(C[6]C[6]O[6]H)(N)	109.6085	0.701	2	109.6085	0.491	2	109.6085	0.491	2	109.6085	0.491	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	2:3:2:1:	3:4:1:	4:1:	O[6]-2:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:N-1:	C[6](O[6]C[6,6])(C[6]C[6]H)(CN)(H)	C[6](C[6]C[6,6]H)(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(N)	C[6](O[6]C[6,6])(C[6]C[6]H)(CN)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]O[6]CH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(N)	110.4070	0.000	1	110.4070	0.000	1	110.4070	0.000	1	110.4070	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	2:3:2:1:	3:4:1:	4:2:	O[6]-2:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C-2:	C[6](O[6]C[6,6a])(C[6]C[6]H)(CC)(H)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a])	C[6](O[6]C[6,6a])(C[6]C[6]H)(CC)(H){3|C<3>}	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH)(H){4|C<3>}	C(C[6]C[6]O[6]H)(CC[6a])	111.4560	0.000	1	111.4560	0.000	1	111.4560	0.000	1	111.4560	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	2:3:4:2:	3:4:3:	4:2:	O[6]-2:C[6]-3:C-4:C-2:	C[6]-3:C[6]-4:C-3:	C[6]-4:C-2:	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC)	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO)	C(C[6]C[6]O[6]C)(CC[6a])	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]N[6,6]C[6a])(C[6]O[6]CC)(CCO){1|C<4>,3|C<3>}	C(C[6]C[6]O[6]C)(CC[6a])	112.0770	0.000	1	112.0770	0.000	1	112.0770	0.000	1	112.0770	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	3:4:1:	4:1:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:N-1:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CN)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H)	C(C[6]C[6]N[6]H)(N)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CN)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H){3|C<3>}	C(C[6]C[6]N[6]H)(N)	111.2925	0.144	2	111.2925	0.021	2	111.2925	0.021	2	111.2925	0.021	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	3:4:1:	4:2:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:C-2:	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H)	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H)	C(C[6]C[6]N[6]H)(CC[6a])	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]H)(C[6]N[6]CH)(H){3|C<3>}	C(C[6]C[6]N[6]H)(CC[6a])	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	4:3:1:	4:1:	C[6]-3:N[6]-3:C-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]N[6]O)(N[6]C[6]C)(CN)(H)	C[6](C[6]N[6]CH)(N[6]C[6]C)(O)	C(C[6]C[6]N[6]H)(N)	C[6](C[6]N[6]O)(N[6]C[6]C)(CN)(H){1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(N)	107.7460	0.000	1	107.7460	0.000	1	107.7460	0.000	1	107.7460	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-1:	C[6]-4:C[6]-3:Br-1:	C[6]-4:C-2:	C[6](C[6]C[6]Br)2(CC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(O){2|Br<1>,1|C<4>}	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br){1|Br<1>,1|C<2>,1|C<3>,1|O<1>}	C(C[6]C[6]2O)(CH)	109.3050	1.088	4	109.3050	1.184	4	109.3050	1.184	4	109.3050	1.184	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	4:3:1:	4:4:	C[6]-3:C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]H)2(CC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(CCHN)	C[6](C[6]C[6]H)2(CC)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCHN)	117.7611	41.070	2	117.7611	1686.742	2	117.7611	1686.742	2	117.7611	1686.742	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	4:3:3:	4:2:	C[6]-3:C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-2:	C[6](C[6]C[6]C)2(CC)(H)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	C(C[6]C[6]2H)(CC[6a])	C[6](C[6]C[6]C)2(CC)(H){1|N<3>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CC[6a])	109.8595	1.582	2	109.8595	2.502	2	109.8595	2.502	2	109.8595	2.502	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:1:	4:4:1:	4:2:	N[6]-3:C[6]-3:C-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-2:	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]CH)(O)	C(C[6]C[6]N[6]H)(CC)	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]N[6]CH)(O){3|C<3>}	C(C[6]C[6]N[6]H)(CC)	106.0410	0.592	3	106.0410	0.351	3	106.0410	0.351	3	106.0410	0.351	3	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:1:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:Br-1:	C[6]-4:C-1:	C[6](C[6]C[6]Br)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br)	C(C[6]C[6]2O)(C)	C[6](C[6]C[6]Br)2(CC)(OH){2|Br<1>,1|C<4>}	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br){1|Br<1>,1|C<2>,1|C<3>,1|O<2>}	C(C[6]C[6]2O)(C)	109.9345	0.179	2	109.9345	0.032	2	109.9345	0.032	2	108.6525	2.208	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:1:	C[6]-3:C[6]-3:O-2:C-2:	C[6]-4:C[6]-3:H-1:	C[6]-4:N-1:	C[6](C[6]C[6]H)2(OSi)(CN)	C[6](C[6]C[6]CO)(C[6]C[6]H)(H)	C(C[6]C[6]2O)(N)	C[6](C[6]C[6]H)2(OSi)(CN){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]H)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]2O)(N)	107.3705	0.129	2	107.3705	0.017	2	107.3705	0.017	2	108.6525	2.208	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6,6a]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH)	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(H)	C(C[6]C[6,6a]C[6]O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(H){1|C<2>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]O)(CH)	108.5743	0.348	4	108.5743	0.121	4	108.5743	0.121	4	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:Br-1:	C[6]-4:C-2:	C[6](C[6]C[6]Br)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(OH){2|Br<1>,1|C<4>}	C[6](C[6]C[6]CO)(C[6]C[6]Br)(Br){1|Br<1>,1|C<2>,1|C<3>,1|O<2>}	C(C[6]C[6]2O)(CH)	109.6403	0.814	3	109.6403	0.662	3	109.6403	0.662	3	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:Cl-1:	C[6]-4:C-2:	C[6](C[6]C[6]Cl)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]Cl)(Cl)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Cl)2(CC)(OH){2|Cl<1>,1|C<4>}	C[6](C[6]C[6]CO)(C[6]C[6]Cl)(Cl){1|Cl<1>,1|C<2>,1|C<3>,1|O<2>}	C(C[6]C[6]2O)(CH)	110.2960	0.618	2	110.2960	0.382	2	110.2960	0.382	2	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:F-1:	C[6]-4:C-2:	C[6](C[6]C[6]F)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]F)(F)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]F)2(CC)(OH){1|C<4>,2|F<1>}	C[6](C[6]C[6]CO)(C[6]C[6]F)(F){1|C<2>,1|C<3>,1|F<1>,1|O<2>}	C(C[6]C[6]2O)(CH)	109.9435	0.266	6	109.9435	0.071	6	109.9435	0.071	6	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OC)	C[6](C[6]C[6]CO)(C[6]C[6]H)(H)	C(C[6]C[6]2O)(CC[6])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2O)(CC[6])	109.0185	0.931	2	109.0185	0.867	2	109.3235	0.687	8	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OC)	C[6](C[6]C[6]CO)(C[6]C[6]H)(H)	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]H)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]2O)(CC[6a])	109.4162	0.717	4	109.4162	0.514	4	109.3235	0.687	8	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]H)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]H)2(CC)(OH){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]H)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]2O)(CH)	109.4430	1.465	2	109.4430	2.147	2	109.3235	0.687	8	109.4808	0.609	23	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:3:	4:1:	C[6,6a]-3:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:C-3:	C[6]-4:N-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CN)2	C[6](C[6]C[6,6a]CC)(C[6]C[6]C)(CC[6a]2)	C(C[6]C[6,6a]C[6]C)(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CN)2{1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CC)(C[6]C[6]C)(CC[6a]2){3|C<3>}	C(C[6]C[6,6a]C[6]C)(N)	112.4245	4.092	2	112.4245	16.745	2	112.4245	16.745	2	112.4245	16.745	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:3:2:2:	4:3:4:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-2:	C[6](C[6]C[6]C)2(CC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]C)(CH3)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]C)2(CC)(OH){1|C<3>,2|C<4>}	C[6](C[6]C[6]CO)(C[6]C[6]C)(CH3){1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2O)(CH)	107.8732	0.563	4	107.8732	0.317	4	107.8732	0.317	4	107.8732	0.317	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:2:2:	3:4:3:	4:1:	C[6]-3:C[6]-4:C-2:C-2:	C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CN)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]H)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CN)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(N)	109.8190	1.264	2	109.8190	1.598	2	109.8190	1.598	2	109.8190	1.598	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:2:2:	3:4:4:	4:1:	C[6]-3:C[6]-4:C-2:C-2:	C[5a]-3:C[6]-4:C[6]-4:	C[6]-4:N-1:	C[6](C[6]C[5a]C[6])(C[6]C[6]HH)(CN)2	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(C[6]C[6]HH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[5a]C[6])(C[6]C[6]HH)(CN)2{1|S<2>,2|H<1>,3|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(C[6]C[6]HH){3|C<3>,4|H<1>}	C(C[6]C[6]2C)(N)	110.3135	1.551	2	110.3135	2.405	2	110.3135	2.405	2	110.3135	2.405	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-4:C[6]-3:C-2:	C[6]-4:C[6]-3:C-3:	C[6]-4:N-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]C)(CN)	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO)	C(C[6]C[6a]C[6]2)(N)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]C)(CN){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO){2|H<1>,3|C<3>}	C(C[6]C[6a]C[6]2)(N)	108.8950	0.000	1	108.8950	0.000	1	108.8950	0.000	1	108.8950	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:3:2:	4:4:1:	4:1:	C[6a]-3:C[6]-4:C[6]-3:C-2:	C[6]-4:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]O)(CN)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(O)	C(C[6]C[6a]C[6]2)(N)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]O)(CN){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(O){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6a]C[6]2)(N)	105.7100	0.055	2	105.7100	0.003	2	105.7100	0.003	2	105.7100	0.003	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:3:2:	4:4:1:	4:2:	C[6a]-3:C[6]-4:C[6]-3:C-2:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-2:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CC)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(O)	C(C[6]C[6a]C[6]2)(CC[6a])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CC){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(CC[6a])	106.8080	0.000	1	106.8080	0.000	1	106.8080	0.000	1	106.8080	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:3:2:	4:4:3:	4:1:	C[6,6a]-3:C[6]-4:C[6]-3:C-2:	C[6]-4:C[6]-4:C[6]-3:	C[6]-4:N-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]2)(CN)	C[6](C[6]C[6,6a]C[6]C)(C[6]C[6]HH)(C[6]C[6]C)	C(C[6]C[6,6a]C[6]2)(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]2)(CN){1|N<3>,2|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6,6a]C[6]C)(C[6]C[6]HH)(C[6]C[6]C){2|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6a]C[6]2)(N)	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:4:2:	3:4:1:	4:1:	C[6]-3:C[6]-4:C-4:C-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CC[6a]HH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CC[6a]HH)(CN){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){1|C<2>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(N)	109.6615	0.197	2	109.6615	0.039	2	109.8970	1.043	8	109.8970	1.043	8	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:4:2:	3:4:1:	4:1:	C[6]-3:C[6]-4:C-4:C-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CC[6a]HH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CC[6a]HH)(CN){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(N)	111.1470	0.560	2	111.1470	0.314	2	109.8970	1.043	8	109.8970	1.043	8	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:4:2:	3:4:1:	4:1:	C[6]-3:C[6]-4:C-4:C-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HN)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]O)(C[6]O[6]HN)(CCHH)(CN){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(N)	110.6650	0.000	1	110.6650	0.000	1	109.8970	1.043	8	109.8970	1.043	8	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:4:2:	3:4:1:	4:1:	C[6]-3:C[6]-4:C-4:C-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CCHH)(CN){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){1|H<1>,2|C<3>,3|O<2>}	C(C[6]C[6]2C)(N)	109.2260	0.000	1	109.2260	0.000	1	109.8970	1.043	8	109.8970	1.043	8	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	3:4:4:2:	3:4:1:	4:1:	C[6]-3:C[6]-4:C-4:C-2:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CC[6a]HH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CC[6a]HH)(CN){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){2|C<3>,2|H<1>,2|O<2>}	C(C[6]C[6]2C)(N)	108.8340	0.645	2	108.8340	0.416	2	109.8970	1.043	8	109.8970	1.043	8	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	2:4:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	O[6]-2:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CN)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CN)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CH)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(N)	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:1:	4:1:	C[6,6]-4:C[6]-3:C-2:H-1:	N[6,6]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6,6]O)(CN)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)	C(C[6]C[6,6]C[6]H)(N)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6,6]O)(CN)(H){2|C<3>,3|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(N)	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	109.2712	0.309	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:N-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(CN)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(CN)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(N)	109.9740	0.000	1	109.9740	0.000	1	109.9740	0.000	1	109.2712	0.309	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(CN)(H)	C[6](N[6]C[5a,6]H)(C[6]C[6]CH)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]O)(CN)(H){1|H<1>,4|C<3>}	C[6](N[6]C[5a,6]H)(C[6]C[6]CH)(O){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(N)	109.1945	0.161	2	109.1945	0.026	2	108.9533	0.187	3	109.2712	0.309	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6]CC)(C[6]N[6]O)(CN)(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6]CC)(C[6]N[6]O)(CN)(H){2|C<3>,2|H<1>}	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(O){3|C<3>,3|C<4>}	C(C[6]C[6]2H)(N)	108.4710	0.000	1	108.4710	0.000	1	108.9533	0.187	3	109.2712	0.309	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:2:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[5,6]-3:C[6]-4:C-2:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]C)(CN)(H)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]CH)(CN)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]C)(CN)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]CH)(CN){1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(N)	110.3040	0.000	1	110.3040	0.000	1	110.3040	0.000	1	109.0030	3.385	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	3:4:2:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-3:C[6]-4:C-2:	C[6]-4:N-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CN)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(CN)	C(C[6]C[6]2H)(N)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CN)(H){1|H<1>,3|C<4>}	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(CN){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(N)	107.7020	0.000	1	107.7020	0.000	1	107.7020	0.000	1	109.0030	3.385	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:2:1:	4:1:	C[6,6]-4:C[6]-3:C-2:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:N-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CN)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6])(O)	C(C[6]C[6,6]C[6]H)(N)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CN)(H){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(O){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(N)	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:2:2:	4:1:	C[6]-4:C[6]-3:C-2:Cl-1:	C[6]-4:O[6]-2:N-2:	C[6]-4:N-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl)	C[6](C[6]C[6]ClC)(O[6]C[6,6])(NS)	C(C[6]C[6]2Cl)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl){4|C<3>}	C[6](C[6]C[6]ClC)(O[6]C[6,6])(NS){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2Cl)(N)	111.5425	0.525	2	111.5425	0.276	2	111.5425	0.276	2	111.5425	0.276	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:3:1:	4:1:	C[3,6]-4:C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:N-1:	C[6](C[3,6]C[3,5,6]C[3,6]H)(C[6]C[6]H)(CN)(H)	C[6](C[6]C[3,6]CH)(C[6]C[5,6]H)(H)	C(C[6]C[3,6]C[6]H)(N)	C[6](C[3,6]C[3,5,6]C[3,6]H)(C[6]C[6]H)(CN)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[3,6]CH)(C[6]C[5,6]H)(H){2|H<1>,3|C<4>}	C(C[6]C[3,6]C[6]H)(N)	109.8605	0.490	2	109.8605	0.240	2	109.8605	0.240	2	110.7332	8.163	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:3:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]C[6]CC)(C[6]N[6]O)(CN)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6]CC)(C[6]N[6]O)(CN)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(O){1|C<3>,3|C<4>}	C(C[6]C[6]2H)(N)	111.1750	0.000	1	111.1750	0.000	1	111.3150	14.937	3	110.7332	8.163	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:3:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CN)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CN)(H){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(N)	107.5220	0.000	1	107.5220	0.000	1	111.3150	14.937	3	110.7332	8.163	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:3:1:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CN)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(O)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CN)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(O){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(N)	115.2480	0.000	1	115.2480	0.000	1	111.3150	14.937	3	110.7332	8.163	5	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:4:1:	4:2:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:C[6]-4:H-1:	C[6]-4:N-2:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(NSn)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NSn)	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:1:	4:4:3:	4:1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:N-1:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHH)	C(C[6]C[6]2H)(N)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CN)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHH){1|Cl<1>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(N)	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	3:4:3:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-3:C[6]-4:N-3:	C[6]-4:N-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]N)(CN)2	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(NHH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]N)(CN)2{1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(NHH){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2C)(N)	108.5950	0.817	4	108.5950	0.667	4	108.5950	0.667	4	108.5950	0.667	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	3:4:4:	4:2:	C[6]-4:C[6]-3:C-2:O-2:	C[6]-3:C[6]-4:C-4:	C[6]-4:C-2:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH)	C[6](C[6]C[5,6]H)(C[6]C[6]CO)(CH3)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH){1|C<4>,3|H<1>}	C[6](C[6]C[5,6]H)(C[6]C[6]CO)(CH3){2|O<2>,3|C<4>}	C(C[6]C[6]2O)(CH)	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:2:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-2:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(NH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2{1|C<2>,1|H<1>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(NH){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2C)(N)	108.9215	1.074	2	108.9215	1.154	2	108.9215	1.154	2	108.9215	1.154	2	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[5,6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:C-3:	C[6]-4:N-1:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(CN)2	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO)	C(C[6]C[5,6]C[6]C)(N)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(CN)2{1|H<1>,1|O<1>,3|C<3>,3|N<3>}	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO){1|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]C)(N)	111.1410	1.052	2	111.1410	1.107	2	111.1410	1.107	2	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[5,6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[5,6]C[5,6]C[5]2)(C[6]C[6]N)(CN)2	C[6](C[6]C[5,6]CC)(C[6]C[5,6]C)(NHH)	C(C[6]C[5,6]C[6]C)(N)	C[6](C[5,6]C[5,6]C[5]2)(C[6]C[6]N)(CN)2{1|C<2>,1|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[5,6]C)(NHH){1|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]C)(N)	109.0365	0.090	2	109.0365	0.008	2	108.6564	5.226	8	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[5,6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(CN)2	C[6](C[6]C[5,6]CC)(C[6]C[6,6]C)(NHH)	C(C[6]C[5,6]C[6]C)(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(CN)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[5,6]CC)(C[6]C[6,6]C)(NHH){1|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]C)(N)	108.7830	4.055	2	108.5297	7.237	6	108.6564	5.226	8	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[5,6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(CN)2	C[6](C[6]C[5,6]CC)(C[6]C[6,6]C)(NHH)	C(C[6]C[5,6]C[6]C)(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]N)(CN)2{1|C<2>,1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[5,6]CC)(C[6]C[6,6]C)(NHH){4|C<3>}	C(C[6]C[5,6]C[6]C)(N)	108.4030	2.553	4	108.5297	7.237	6	108.6564	5.226	8	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[5,6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6a]-3:C[6]-3:	C[6]-4:N-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6a]C[6])(CN)2	C[6](C[6]C[5,6]CC)(C[6a]C[6a]2)(C[6]C[6]H)	C(C[6]C[5,6]C[6]C)(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6a]C[6])(CN)2{1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[6](C[6]C[5,6]CC)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]C)(N)	109.8370	3.804	2	109.8370	14.472	2	109.8370	14.472	2	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]N)(CN)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]N)(CN)2{1|C<2>,1|C<4>,1|S<2>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(N)	108.7878	1.210	4	108.7878	1.464	4	108.7249	3.503	12	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]N)(CN)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]N)(CN)2{1|C<2>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH){1|C<4>,3|C<3>}	C(C[6]C[6]2C)(N)	108.9120	3.762	2	108.9120	14.151	2	108.7249	3.503	12	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(N)	108.2300	1.872	4	108.6207	3.969	6	108.7249	3.503	12	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:2:2:	4:3:3:	4:1:	C[6]-4:C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:N-3:	C[6]-4:N-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)2{1|C<2>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(NHH){1|H<1>,3|C<3>}	C(C[6]C[6]2C)(N)	109.4020	2.739	2	108.6207	3.969	6	108.7249	3.503	12	108.9961	4.483	24	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:3:2:	4:3:1:	4:1:	C[6]-4:C[5]-3:C[6]-3:C-2:	C[6]-4:C[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]C[5]C[6]C)(C[5]C[5]N[5])(C[6]C[6]O)(CN)	C[6](C[6]C[5]C[6]C)(C[6]C[6]Cl)(O)	C(C[6]C[5]C[6]2)(N)	C[6](C[6]C[5]C[6]C)(C[5]C[5]N[5])(C[6]C[6]O)(CN){1|Cl<1>,1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6](C[6]C[5]C[6]C)(C[6]C[6]Cl)(O){1|Cl<1>,1|C<2>,1|N<2>,3|C<3>}	C(C[6]C[5]C[6]2)(N)	108.3650	0.099	2	108.3650	0.010	2	108.3650	0.010	2	107.4693	2.412	3	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:3:2:	4:3:1:	4:1:	C[6]-4:C[6]-3:C[6]-3:C-2:	C[6]-4:C[6]-3:O-1:	C[6]-4:N-1:	C[6](C[6]C[6]2H)(C[6]C[6]C)(C[6]C[6]O)(CN)	C[6](C[6]C[6]2C)(C[6]C[6]Cl)(O)	C(C[6]C[6]3)(N)	C[6](C[6]C[6]2H)(C[6]C[6]C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]2C)(C[6]C[6]Cl)(O){1|Cl<1>,1|C<2>,1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]3)(N)	105.6780	0.000	1	105.6780	0.000	1	105.6780	0.000	1	107.4693	2.412	3	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:3:2:	4:3:2:	4:1:	C[6]-4:C[6]-3:C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6]-4:N-1:	C[6](C[6]C[6]2H)(C[6]C[6]C)(C[6]C[6]O)(CN)	C[6](C[6]C[6]2C)(C[6]C[6]O)(CN)	C(C[6]C[6]3)(N)	C[6](C[6]C[6]2H)(C[6]C[6]C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]2C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6]3)(N)	105.2090	0.000	1	105.2090	0.000	1	105.2090	0.000	1	105.2090	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:4:2:	2:4:1:	4:1:	C[6]-4:C[6]-3:C-4:C-2:	N[6]-2:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CC[6a]HN)(CN)	C[6](N[6]C[6,6a])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CC[6a]HN)(CN){2|C<3>}	C[6](N[6]C[6,6a])(C[6]C[6]CC)(O){2|C<3>,2|H<1>}	C(C[6]C[6]2C)(N)	108.2220	0.000	1	108.2220	0.000	1	108.2220	0.000	1	108.2220	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:4:2:	3:4:1:	4:1:	C[6]-4:C[6]-3:C-4:C-2:	C[6]-3:C[6]-4:O-1:	C[6]-4:N-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(CN)	C[6](C[6]C[6a]C[6])(C[6]C[6]CC)(O)	C(C[6]C[6]2C)(N)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(CN){2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]C[6]CC)(O){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(N)	105.3850	0.000	1	105.3850	0.000	1	105.3850	0.000	1	105.3850	0.000	1	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:4:2:	4:2:1:	4:1:	C[6,6]-4:C[6]-3:C-4:C-2:	C[6]-4:O[6]-2:O-1:	C[6]-4:N-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN)	C[6](C[6]C[6,6]CC)(O[6]C[6])(O)	C(C[6]C[6,6]C[6]C)(N)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(O[6]C[6])(O){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(N)	108.4840	0.000	1	107.8297	0.578	4	107.8297	0.578	4	107.8297	0.578	4	109.3513	17.862	129	109.2055	15.554	174
466	762	983	0:SP3_SP1_SP2	C[6]	C[6]	C	4:3:4:2:	4:2:1:	4:1:	C[6,6]-4:C[6]-3:C-4:C-2:	C[6]-4:O[6]-2:O-1:	C[6]-4:N-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN)	C[6](C[6]C[6,6]CC)(O[6]C[6])(O)	C(C[6]C[6,6]C[6]C)(N)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(CCHH)(CN){3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(O[6]C[6])(O){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(N)	107.6117	0.762	3	107.8297	0.578	4	107.8297	0.578	4	107.8297	0.578	4	109.3513	17.862	129	109.2055	15.554	174
466	762	992	0:SP3_SP2_SP3	C[6]	C[6,6]	P	3:4:4:1:	3:3:4:	4:3:3:1:	C[6,6]-3:C[6]-4:P-4:H-1:	C[6,6]-3:N[6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(PC[6a]2O)(H)	C[6,6](C[6,6]C[6]2)(N[6]C[6,6]O)(C[6]C[6]HP)	P(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)2(O)	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(PC[6a]2O)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2)(N[6]C[6,6]O)(C[6]C[6]HP){1|C<3>,2|C<4>,5|H<1>}	P(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)2(O)	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:2:4:1:	4:3:1:	3:3:3:4:	C[6]-3:C[6]-2:P-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	P(C[6a]C[6a]2)3(C[6]C[6]2H)	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,1|H<1>}	P(C[6a]C[6a]2)3(C[6]C[6]2H)	119.3560	0.000	1	119.3560	0.000	1	119.3560	0.000	1	119.3560	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:3:4:1:	2:4:1:	4:2:2:1:	N[6]-3:C[6]-3:P-4:H-1:	O[6]-2:C[6]-4:O-1:	C[6]-4:O-2:O-2:O-1:	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(PO3)(H)	C[6](O[6]C[6,6a])(C[6]N[6]HP)(O)	P(C[6]C[6]N[6]H)(OC)2(O)	C[6](N[6]C[6,6a]C)(C[6]O[6]O)(PO3)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]N[6]HP)(O){1|C<4>,2|C<3>}	P(C[6]C[6]N[6]H)(OC)2(O)	111.3270	0.000	1	111.3270	0.000	1	111.3270	0.000	1	111.3270	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:3:4:1:	4:3:1:	3:3:4:3:	C[6]-3:C[6]-3:P-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]H)2(PC[6a]2C)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(CC[5]H)	C[6](C[6]C[6]H)2(PC[6a]2C)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(C[6]C[6]2H)(CC[5]H)	119.7030	2.572	2	119.7030	6.618	2	119.7030	6.618	2	119.7030	6.618	2	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:3:4:1:	4:3:1:	4:4:4:1:	C[6]-3:C[6]-3:P-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-4:H-1:	C[6](C[6]C[6]H)2(PCCH)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	P(C[6]C[6]2H)(CC3)2(H)	C[6](C[6]C[6]H)2(PCCH)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	P(C[6]C[6]2H)(CC3)2(H)	113.3515	2.880	2	113.3515	8.295	2	113.3515	8.295	2	113.3515	8.295	2	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:3:4:1:	4:3:1:	4:4:4:2:	C[6]-3:C[6]-3:P-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C[6]-4:N-2:	C[6](C[6]C[6]H)2(PC[6]2N)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	P(C[6]C[6]2H)3(NP)	C[6](C[6]C[6]H)2(PC[6]2N)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(C[6]C[6]2H)3(NP)	119.9200	1.609	12	119.9200	2.590	12	119.9200	2.590	12	119.9200	2.590	12	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	3:3:4:1:	4:3:4:	4:4:1:1:	C[6]-3:C[6]-3:P-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C-4:H-1:O-1:	C[6](C[6]C[6]C)2(PCHO)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(CC3)	P(C[6]C[6]2H)(CC[6a]HH)(H)(O)	C[6](C[6]C[6]C)2(PCHO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(CC3){1|C<3>,2|C<4>}	P(C[6]C[6]2H)(CC[6a]HH)(H)(O)	119.1745	1.490	2	119.1745	2.220	2	119.1745	2.220	2	119.1745	2.220	2	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:3:1:	4:3:1:	3:4:3:4:	P-4:C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6](PC[6a]C[6]C)(C[6]C[6]H)2(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	P(C[6a]C[6a]2)(C[6]C[6]2H)(C[6]C[6]2)(CC[5]HH)	C[6](PC[6a]C[6]C)(C[6]C[6]H)2(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(C[6]C[6]2H)(C[6]C[6]2)(CC[5]HH)	119.9675	1.117	2	119.9675	1.247	2	119.9675	1.247	2	119.9675	1.247	2	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	2:4:1:	4:2:2:1:	C[6]-4:C[6]-3:P-4:H-1:	O[6]-2:C[6]-4:O-1:	C[6]-4:O-2:O-2:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(PO3)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HP)(O)	P(C[6]C[6]2H)(OC)2(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(PO3)(H){4|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HP)(O){1|H<1>,3|C<3>}	P(C[6]C[6]2H)(OC)2(O)	107.7560	0.000	1	107.7560	0.000	1	107.7560	0.000	1	107.7560	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	3:4:1:	4:2:2:1:	C[6,6]-4:C[6]-3:P-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:O-2:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]N[6]O)(PO3)(H)	C[6](N[6]C[5,6,6]C)(C[6]C[6,6]HP)(O)	P(C[6]C[6,6]C[6]H)(OC)2(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]N[6]O)(PO3)(H){1|H<1>,2|C<3>,3|C<4>}	C[6](N[6]C[5,6,6]C)(C[6]C[6,6]HP)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	P(C[6]C[6,6]C[6]H)(OC)2(O)	105.9230	0.000	1	105.9230	0.000	1	105.9230	0.000	1	109.1963	8.213	3	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	3:4:1:	4:2:2:1:	C[6]-4:C[6]-3:P-4:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(PO3)(H)	C[6](C[6]C[6a]O[6])(C[6]C[6]HP)(H)	P(C[6]C[6]2H)(OC)2(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(PO3)(H){1|C<3>,1|O<1>,1|O<2>}	C[6](C[6]C[6a]O[6])(C[6]C[6]HP)(H){1|C<4>,1|H<1>,3|C<3>}	P(C[6]C[6]2H)(OC)2(O)	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	109.1963	8.213	3	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	3:4:1:	4:2:2:1:	C[6]-4:C[6]-3:P-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:O-2:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(PO3)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]HP)(O)	P(C[6]C[6]2H)(OC)2(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(PO3)(H){1|H<1>,2|C<4>,3|C<3>}	C[6](N[6]C[6,6]C)(C[6]C[6]HP)(O){1|C<4>,1|H<1>,2|C<3>}	P(C[6]C[6]2H)(OC)2(O)	110.4120	0.000	1	110.4120	0.000	1	110.4120	0.000	1	109.1963	8.213	3	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	4:2:3:	3:3:4:1:	C[6]-4:C[6]-3:P-4:H-1:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]O[6]C)(PC[6a]2O)(H)	C[6](C[6]C[6]HP)(O[6]C[6,6])(CCC)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]HH)(C[6]O[6]C)(PC[6a]2O)(H){2|C<3>}	C[6](C[6]C[6]HP)(O[6]C[6,6])(CCC){1|C<3>,1|C<4>,2|H<1>}	P(C[6a]C[6a]2)2(C[6]C[6]2H)(O)	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	4:3:1:	3:3:4:1:	C[6]-4:C[6]-3:P-4:H-1:	C[6]-4:C[6]-3:Cl-1:	C[6a]-3:C[6a]-3:C[6]-4:O-1:	C[6](C[6]P[6]HH)(C[6]C[6]Cl)(PC[6a]2O)(H)	C[6](C[6]C[6]HP)(C[6]C[6]C)(Cl)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(O)	C[6](C[6]P[6]HH)(C[6]C[6]Cl)(PC[6a]2O)(H){1|C<3>,1|O<1>,2|C<4>}	C[6](C[6]C[6]HP)(C[6]C[6]C)(Cl){1|P<4>,4|H<1>}	P(C[6a]C[6a]2)2(C[6]C[6]2H)(O)	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	4:3:1:	4:2:2:1:	C[6,6]-4:C[6]-3:P-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:O-2:O-2:O-1:	C[6](C[6,6]C[6,6a]C[3x6]H)(C[6]N[6]O)(PO3)(H)	C[6](C[6]C[6,6]HP)(N[6]C[3x6]C)(O)	P(C[6]C[6,6]C[6]H)(OC)2(O)	C[6](C[6,6]C[6,6a]C[3x6]H)(C[6]N[6]O)(PO3)(H){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]C[6,6]HP)(N[6]C[3x6]C)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	P(C[6]C[6,6]C[6]H)(OC)2(O)	105.5400	0.000	1	105.5400	0.000	1	105.5400	0.000	1	105.5400	0.000	1	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	4:4:1:	3:3:4:1:	C[6]-4:C[6]-3:P-4:F-1:	C[6]-4:C[6]-4:O-1:	C[6a]-3:C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2O)(F)	C[6](C[6]C[6]FP)(C[6]C[6]HH)(O)	P(C[6a]C[6a]2)2(C[6]C[6]2F)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2O)(F){1|C<4>,4|H<1>}	C[6](C[6]C[6]FP)(C[6]C[6]HH)(O){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(C[6]C[6]2F)(O)	110.9390	1.150	2	110.9390	1.322	2	110.9390	1.322	2	111.8837	3.338	3	116.2013	24.544	32	116.1266	23.961	33
466	762	992	0:SP3_SP2_SP3	C[6]	C[6]	P	4:3:4:1:	4:4:1:	3:3:4:1:	C[6]-4:C[6]-3:P-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6a]-3:C[6a]-3:C[6]-4:S-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2S)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HP)(O)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(S)	C[6](C[6]C[6]HH)(C[6]C[6]O)(PC[6a]2S)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HP)(O){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(C[6]C[6]2H)(S)	113.7730	0.000	1	113.7730	0.000	1	113.7730	0.000	1	111.8837	3.338	3	116.2013	24.544	32	116.1266	23.961	33
466	762	996	6:SP3_SP2_SP3	C[3x6]	C[6,6]	Si[4,6,6]	4:3:3:1:	4:3:1:	4:5:4:4:	Si[4,6,6]-4:C[6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-3:H-1:	Si[4,3x6]-4:Si[4,4]-5:Si[4]-4:C[3x6]-4:	C[3x6](Si[4,6,6]Si[4,3x6]Si[4,4]Si[4])(C[6,6]C[3x6]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]Si[4,6,6]C[6,6]H)(C[3x6]C[4x6]C[6])(H)	Si[4,6,6](Si[4,3x6]Si[4,4]Si[4,6]C[4x6])(Si[4,4]C[6a]N[4]2O[4])(Si[4]C[6a]O[4]N)(C[3x6]C[6,6]2H)	C[3x6](Si[4,6,6]Si[4,3x6]Si[4,4]Si[4])(C[6,6]C[3x6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|Si<5>,1|C<4>,1|H<1>,1|O<2>,3|C<3>,3|N<3>}	C[6,6](C[3x6]Si[4,6,6]C[6,6]H)(C[3x6]C[4x6]C[6])(H){1|Si<5>,2|Si<4>,1|C<3>,1|N<2>,1|N<3>,2|H<1>}	Si[4,6,6](Si[4,3x6]Si[4,4]Si[4,6]C[4x6])(Si[4,4]C[6a]N[4]2O[4])(Si[4]C[6a]O[4]N)(C[3x6]C[6,6]2H){1|O<2>,2|C<4>,3|H<1>,3|N<3>,9|C<3>}	106.9980	0.000	1	106.9980	0.000	1	106.9980	0.000	1	105.8845	2.480	2	105.8845	2.480	2	105.5359	38.907	4
466	762	996	6:SP3_SP2_SP3	C[3x6]	C[6,6]	Si[4,6,6]	4:3:3:1:	4:3:1:	4:5:4:4:	Si[4,6,6]-4:C[6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:C[6,6]-3:H-1:	Si[4,3x6]-4:Si[4,4]-5:Si[4]-4:C[3x6]-4:	C[3x6](Si[4,6,6]Si[4,3x6]Si[4,4]Si[4])(C[6,6]C[3x6]H)(C[6,6]C[6,6]H)(H)	C[6,6](C[3x6]Si[4,6,6]C[6,6]H)(C[6,6]C[4x6]H)(H)	Si[4,6,6](Si[4,3x6]Si[4,4]Si[4,6]C[4x6])(Si[4,4]C[6a]N[4]2O[4])(Si[4]C[6a]O[4]N)(C[3x6]C[6,6]2H)	C[3x6](Si[4,6,6]Si[4,3x6]Si[4,4]Si[4])(C[6,6]C[3x6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|Si<5>,1|C<4>,1|H<1>,1|O<2>,3|C<3>,3|N<3>}	C[6,6](C[3x6]Si[4,6,6]C[6,6]H)(C[6,6]C[4x6]H)(H){1|Si<5>,2|Si<4>,1|C<3>,2|H<1>}	Si[4,6,6](Si[4,3x6]Si[4,4]Si[4,6]C[4x6])(Si[4,4]C[6a]N[4]2O[4])(Si[4]C[6a]O[4]N)(C[3x6]C[6,6]2H){1|O<2>,2|C<4>,3|H<1>,3|N<3>,9|C<3>}	104.7710	0.000	1	104.7710	0.000	1	104.7710	0.000	1	105.8845	2.480	2	105.8845	2.480	2	105.5359	38.907	4
466	762	996	6:SP3_SP2_SP3	C[4x6]	C[3x6]	Si[4,3x6]	4:3:3:1:	4:3:3:	4:5:4:4:	Si[4,3x6]-4:C[3x6]-3:C[6,6]-3:H-1:	C[4x6]-4:C[6,6]-3:C[6]-3:	Si[4,6,6]-4:Si[4,4]-5:Si[4,6]-4:C[4x6]-4:	C[4x6](Si[4,3x6]Si[4,6,6]Si[4,4]Si[4,6])(C[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(H)	C[3x6](C[4x6]Si[4,3x6]C[6,6]H)(C[6,6]C[3x6]H)(C[6]N[6]N)	Si[4,3x6](Si[4,6,6]Si[4,4]C[3x6]Si[4])(Si[4,4]C[6a]N[4]2O[4])(Si[4,6]C[6a]N[6]O[4])(C[4x6]C[3x6]C[6,6]H)	C[4x6](Si[4,3x6]Si[4,6,6]Si[4,4]Si[4,6])(C[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(H){1|Si<4>,1|Si<5>,1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,3|N<3>}	C[3x6](C[4x6]Si[4,3x6]C[6,6]H)(C[6,6]C[3x6]H)(C[6]N[6]N){1|Si<5>,2|Si<4>,1|C<3>,1|C<4>,2|H<1>}	Si[4,3x6](Si[4,6,6]Si[4,4]C[3x6]Si[4])(Si[4,4]C[6a]N[4]2O[4])(Si[4,6]C[6a]N[6]O[4])(C[4x6]C[3x6]C[6,6]H){10|C<3>,1|O<2>,2|H<1>,3|C<4>,3|N<3>}	97.6456	0.000	1	97.6456	0.000	1	97.6456	0.000	1	97.6456	0.000	1	97.6456	0.000	1	105.5359	38.907	4
466	762	996	6:SP3_SP2_SP3	C[4x6]	C[6,6]	Si[4,3x6]	4:3:3:1:	4:3:1:	4:5:4:4:	Si[4,3x6]-4:C[3x6]-3:C[6,6]-3:H-1:	C[4x6]-4:C[6,6]-3:H-1:	Si[4,6,6]-4:Si[4,4]-5:Si[4,6]-4:C[4x6]-4:	C[4x6](Si[4,3x6]Si[4,6,6]Si[4,4]Si[4,6])(C[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(H)	C[6,6](C[4x6]Si[4,3x6]C[3x6]H)(C[6,6]C[3x6]H)(H)	Si[4,3x6](Si[4,6,6]Si[4,4]C[3x6]Si[4])(Si[4,4]C[6a]N[4]2O[4])(Si[4,6]C[6a]N[6]O[4])(C[4x6]C[3x6]C[6,6]H)	C[4x6](Si[4,3x6]Si[4,6,6]Si[4,4]Si[4,6])(C[3x6]C[6,6]C[6])(C[6,6]C[6,6]H)(H){1|Si<4>,1|Si<5>,1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,3|N<3>}	C[6,6](C[4x6]Si[4,3x6]C[3x6]H)(C[6,6]C[3x6]H)(H){1|Si<5>,2|Si<4>,1|H<1>,2|C<3>}	Si[4,3x6](Si[4,6,6]Si[4,4]C[3x6]Si[4])(Si[4,4]C[6a]N[4]2O[4])(Si[4,6]C[6a]N[6]O[4])(C[4x6]C[3x6]C[6,6]H){10|C<3>,1|O<2>,2|H<1>,3|C<4>,3|N<3>}	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	105.5359	38.907	4
466	762	999	6:SP3_SP2_SP3	C[6]	C[6]	N[5,6]	4:3:1:1:	4:4:3:	4:4:4:1:	N[5,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-3:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[6](N[5,6]C[5,6,6]C[5]H)(C[6]C[6,6]C)(H)2	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH)	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C[6](N[5,6]C[5,6,6]C[5]H)(C[6]C[6,6]C)(H)2{4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]N[5,6]HH)(CCH){4|C<4>,4|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,4|H<1>}	110.0478	0.933	53	110.0478	0.871	53	110.0478	0.871	53	110.0478	0.871	53	110.0478	0.871	53	110.0478	0.871	53
466	770	856	0:SP3_SP2_SP2	C[6]	B	N[6]	3:3:3:1:	4:3:4:	3:4:3:	N[6]-3:N[6]-3:B-3:H-1:	C[6]-4:N-3:C-4:	C[6a]-3:C[6]-4:C[6]-3:	C[6](N[6]C[6a]C[6])2(BCN)(H)	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	N[6](C[6a]C[6a]2)(C[6]N[6]BH)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])2(BCN)(H){1|C<4>,2|O<1>,4|C<3>}	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	N[6](C[6a]C[6a]2)(C[6]N[6]BH)(C[6]C[6]O){4|C<3>,4|C<4>}	112.6490	2.148	2	112.6490	4.615	2	112.6490	4.615	2	112.6490	4.615	2	112.6490	4.615	2	112.6490	4.615	2
466	770	951	0:SP3_SP-NON_SP2	C[6,6]	B	H	4:4:3:1:	4:4:2:	4:	C[6,6]-4:C[6,6]-4:B-3:H-1:	C[6,6]-4:C[6,6]-4:O-2:	C[6,6]-4:	C[6,6](C[6,6]C[4,6,6]CH)(C[6,6]C[4,6,6]HH)(BC[6,6]O)(H)	B(C[6,6]C[6,6]2H)2(OC)	H(C[6,6]C[6,6]2B)	C[6,6](C[6,6]C[4,6,6]CH)(C[6,6]C[4,6,6]HH)(BC[6,6]O)(H){2|C<4>,2|H<1>}	B(C[6,6]C[6,6]2H)2(OC)	H(C[6,6]C[6,6]2B)	105.9735	0.804	2	105.9735	0.646	2	105.9735	0.646	2	105.9735	0.646	2	105.9735	0.646	2	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	3:3:3:1:	4:3:4:	4:	N[6]-3:N[6]-3:B-3:H-1:	C[6]-4:N-3:C-4:	C[6]-4:	C[6](N[6]C[6a]C[6])2(BCN)(H)	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	H(C[6]N[6]2B)	C[6](N[6]C[6a]C[6])2(BCN)(H){1|C<4>,2|O<1>,4|C<3>}	B(C[6]N[6]2H)(NC[6a]C)(CHHN)	H(C[6]N[6]2B)	106.8970	0.000	1	106.8970	0.000	1	106.8970	0.000	1	106.8970	0.000	1	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	3:4:4:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6a]C[6])(H)	B(C[6a]C[6a]2)(C[6]C[6]2H)2	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6a]C[6])(H){1|C<4>,4|H<1>}	B(C[6a]C[6a]2)(C[6]C[6]2H)2	H(C[6]C[6]2B)	105.9877	1.910	6	105.9877	3.647	6	105.9877	3.647	6	105.9877	3.647	6	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:N-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(BHN)(H)	B(C[6]C[6]2H)(NBN)(H)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BHN)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)(NBN)(H)	H(C[6]C[6]2B)	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C-4:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(BCO)(H)	B(C[6]C[6]2H)(CC[6]HN)(OC)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BCO)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)(CC[6]HN)(OC)	H(C[6]C[6]2B)	106.1200	0.000	1	106.1200	0.000	1	106.1200	0.000	1	107.0845	0.466	15	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C[6]-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6]N)(H)	B(C[6]C[6]2H)2(NP)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6]N)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)2(NP)	H(C[6]C[6]2B)	107.8630	0.368	4	107.8630	0.135	4	107.8630	0.135	4	107.0845	0.466	15	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C[6]-4:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6]O)(H)	B(C[6]C[6]2H)2(OB)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6]O)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)2(OB)	H(C[6]C[6]2B)	106.7524	0.444	8	106.7524	0.197	8	106.8696	0.256	10	107.0845	0.466	15	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C[6]-4:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6]O)(H)	B(C[6]C[6]2H)2(OP)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6]O)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)2(OP)	H(C[6]C[6]2B)	107.3385	0.614	2	107.3385	0.378	2	106.8696	0.256	10	107.0845	0.466	15	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C[6]-4:N-3:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6]N)(H)	B(C[6]C[6]2H)2(NC[6a]P)	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6]N)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)2(NC[6a]P)	H(C[6]C[6]2B)	106.2895	2.949	2	106.2895	8.699	2	106.2895	8.699	2	106.2895	8.699	2	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:B-3:H-1:	C[6]-4:C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(BC[6]2)(H)	B(C[6]C[6]2H)3	H(C[6]C[6]2B)	C[6](C[6]C[6]HH)2(BC[6]2)(H){1|C<4>,4|H<1>}	B(C[6]C[6]2H)3	H(C[6]C[6]2B)	108.3187	0.023	3	108.3187	0.001	3	108.3187	0.001	3	108.3187	0.001	3	107.0333	1.975	29	106.9649	1.935	31
466	770	951	0:SP3_SP-NON_SP2	C[6]	B	H	6:4:3:1:	4:2:2:	4:	B[4x3,3x5,13x6]-6:C[6]-4:B-3:H-1:	C[6]-4:O-2:O-2:	C[6]-4:	C[6](B[4x3,3x5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]H[3])(C[6]C[6]HH)(BOO)(H)	B(C[6]B[4x3,3x5,13x6]C[6]H)(OC)2	H(C[6]B[4x3,3x5,13x6]C[6]B)	C[6](B[4x3,3x5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]H[3])(C[6]C[6]HH)(BOO)(H){1|C<4>,5|B<6>,5|H<1>}	B(C[6]B[4x3,3x5,13x6]C[6]H)(OC)2	H(C[6]B[4x3,3x5,13x6]C[6]B)	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	107.2880	0.000	1	107.0333	1.975	29	106.9649	1.935	31
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3,3,3x5,11x6]	H	5:4:1:1:	5:6:5:3:4:	4:	C[3,3,3x5,11x6]-5:C[6]-4:H-1:H-1:	B[3x3,3x5,9x6]-5:B[5x3,5,5,8x6]-6:B[3x3,3x5,8x6]-5:B[5,5,6x6]-3:C[6]-4:	C[6]-4:	C[6](C[3,3,3x5,11x6]B[3x3,3x5,8x6]B[3x3,3x5,9x6]B[5x3,5,5,8x6]B[5,5,6x6])(C[6]C[6]HH)(H)2	C[3,3,3x5,11x6](B[3x3,3x5,9x6]B[3x3,3x5,8x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[5x3,5,5,8x6]B[3x3,3x5,8x6]B[3x3,3x5,9x6]B[5x3,3x5,5x6]2H)(B[3x3,3x5,8x6]B[3x3,3x5,8x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]H)(B[5,5,6x6]B[3,3,3x5,10x6]H)(C[6]C[6]HH)	H(C[6]C[3,3,3x5,11x6]C[6]H)	C[6](C[3,3,3x5,11x6]B[3x3,3x5,8x6]B[3x3,3x5,9x6]B[5x3,5,5,8x6]B[5,5,6x6])(C[6]C[6]HH)(H)2{1|C<4>,2|B<6>,3|B<5>,5|H<1>}	C[3,3,3x5,11x6](B[3x3,3x5,9x6]B[3x3,3x5,8x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[5x3,5,5,8x6]B[3x3,3x5,8x6]B[3x3,3x5,9x6]B[5x3,3x5,5x6]2H)(B[3x3,3x5,8x6]B[3x3,3x5,8x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]H)(B[5,5,6x6]B[3,3,3x5,10x6]H)(C[6]C[6]HH){1|B<4>,1|B<6>,1|C<4>,8|H<1>}	H(C[6]C[3,3,3x5,11x6]C[6]H)	109.4210	0.049	2	109.4210	0.002	2	109.4210	0.002	2	109.4210	0.002	2	109.4210	0.002	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3,3,4,3x5,14x6]	H	5:4:1:1:	6:5:5:4:4:	4:	C[3,3,4,3x5,14x6]-5:C[6]-4:H-1:H-1:	B[5x3,3x5,8x6]-6:B[3x3,4,5,5,8x6]-5:B[3x3,3x5,12x6]-5:B[3,4,5,5,9x6]-4:C[6]-4:	C[6]-4:	C[6](C[3,3,4,3x5,14x6]B[3x3,4,5,5,8x6]B[3x3,3x5,12x6]B[3,4,5,5,9x6]B[5x3,3x5,8x6])(C[6]C[6]HH)(H)2	C[3,3,4,3x5,14x6](B[5x3,3x5,8x6]B[3x3,4,5,5,8x6]B[3x3,3x5,12x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]H)(B[3x3,4,5,5,8x6]B[4x3,4,3x5,11x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,9x6]B[5x3,3x5,8x6]2C[6])(B[3,4,5,5,9x6]B[4x3,4,3x5,11x6]B[3x3,5,5,9x6]H)(C[6]C[6]HH)	H(C[6]C[3,3,4,3x5,14x6]C[6]H)	C[6](C[3,3,4,3x5,14x6]B[3x3,4,5,5,8x6]B[3x3,3x5,12x6]B[3,4,5,5,9x6]B[5x3,3x5,8x6])(C[6]C[6]HH)(H)2{1|C<4>,2|B<5>,3|B<6>,5|H<1>}	C[3,3,4,3x5,14x6](B[5x3,3x5,8x6]B[3x3,4,5,5,8x6]B[3x3,3x5,12x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]H)(B[3x3,4,5,5,8x6]B[4x3,4,3x5,11x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,9x6]B[5x3,3x5,8x6]2C[6])(B[3,4,5,5,9x6]B[4x3,4,3x5,11x6]B[3x3,5,5,9x6]H)(C[6]C[6]HH){1|B<4>,1|B<6>,1|C<4>,8|H<1>}	H(C[6]C[3,3,4,3x5,14x6]C[6]H)	109.0890	0.004	2	109.0890	0.000	2	109.0890	0.000	2	109.0890	0.000	2	109.0890	0.000	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3,3,4,5,10x6]	H	5:4:1:1:	6:6:5:4:4:	4:	C[3,3,4,5,10x6]-5:C[6]-4:H-1:H-1:	B[5x3,5,5,8x6]-6:B[4x3,4,3x5,13x6]-6:C[3x3,5,5,12x6]-5:B[3,4,4x6]-4:C[6]-4:	C[6]-4:	C[6](C[3,3,4,5,10x6]B[4x3,4,3x5,13x6]C[3x3,5,5,12x6]B[5x3,5,5,8x6]B[3,4,4x6])(C[6]C[6]HH)(H)2	C[3,3,4,5,10x6](B[5x3,5,5,8x6]B[4x3,4,3x5,13x6]C[3x3,5,5,12x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]H)(B[4x3,4,3x5,13x6]B[4x3,4,5,7x6]B[5x3,4x5,4x6]B[5x3,5,5,8x6]B[5x3,5,5,9x6]H)(C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[3,4,4x6]B[4x3,4,5,7x6]B[3,3,6,6]H)(C[6]C[6]HH)	H(C[6]C[3,3,4,5,10x6]C[6]H)	C[6](C[3,3,4,5,10x6]B[4x3,4,3x5,13x6]C[3x3,5,5,12x6]B[5x3,5,5,8x6]B[3,4,4x6])(C[6]C[6]HH)(H)2{1|C<4>,2|B<5>,4|B<6>,5|H<1>}	C[3,3,4,5,10x6](B[5x3,5,5,8x6]B[4x3,4,3x5,13x6]C[3x3,5,5,12x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]H)(B[4x3,4,3x5,13x6]B[4x3,4,5,7x6]B[5x3,4x5,4x6]B[5x3,5,5,8x6]B[5x3,5,5,9x6]H)(C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[3,4,4x6]B[4x3,4,5,7x6]B[3,3,6,6]H)(C[6]C[6]HH){10|H<1>,1|C<4>,1|N<4>,2|B<6>}	H(C[6]C[3,3,4,5,10x6]C[6]H)	109.2330	0.013	2	109.2330	0.000	2	109.2330	0.000	2	109.2330	0.000	2	109.2330	0.000	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3,6]	H	5:4:1:1:	4:4:2:1:1:	4:	C[3,6]-5:C[5,6]-4:H-1:H-1:	C[3,6]-4:C[6]-4:H[3]-2:H-1:H-1:	C[6]-4:	C[6](C[3,6]C[3,6]H[3]HH)(C[5,6]C[5a,6]S[5]2)(H)2	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2	H(C[6]C[3,6]C[5,6]H)	C[6](C[3,6]C[3,6]H[3]HH)(C[5,6]C[5a,6]S[5]2)(H)2{1|C<3>,2|C<4>,2|N<3>}	C[3,6](C[3,6]C[5a,6]H[3]N)(C[6]C[5,6]HH)(H[3]C[3,6])(H)2{2|C<3>,2|S<2>}	H(C[6]C[3,6]C[5,6]H)	108.7855	1.182	2	108.7855	1.396	2	108.7855	1.396	2	108.7855	1.396	2	108.7855	1.396	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,13x6]	H	5:3:1:1:	6:5:6:5:4:	4:	C[3x3,3x5,13x6]-5:C[6,6a]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,4x5,12x6]-5:B[5x3,3x5,11x6]-6:C[3x3,3x5,13x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,13x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,4x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]O[5])(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(C[6]C[6,6a]HH)	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	C[6](C[3x3,3x5,13x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2{1|B<5>,1|C<4>,1|O<2>,2|C<3>,3|H<1>,4|B<6>}	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]B[5x3,5x5,5x6]H)(B[3x3,4x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]O[5])(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(C[6]C[6,6a]HH){1|B<6>,1|N<3>,3|C<3>,7|H<1>}	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	109.7300	0.000	1	109.7300	0.000	1	109.7300	0.000	1	109.7300	0.000	1	108.9940	0.224	7	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,13x6]	H	5:3:1:1:	6:6:5:5:4:	4:	C[3x3,3x5,13x6]-5:C[6,6a]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,13x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(C[6]C[6,6a]HH)	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2{1|B<5>,1|C<4>,2|C<3>,4|B<6>,4|H<1>}	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,4x5,11x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(C[6]C[6,6a]HH){1|B<6>,1|N<3>,1|O<2>,2|C<3>,6|H<1>}	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	108.6250	0.000	1	108.6250	0.000	1	108.6250	0.000	1	108.8402	0.233	4	108.9940	0.224	7	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,13x6]	H	5:3:1:1:	6:6:5:5:4:	4:	C[3x3,3x5,13x6]-5:C[6,6a]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:C[3x3,3x5,13x6]-5:B[3x3,3x5,12x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(B[3x3,3x5,12x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2H)(C[6]C[6,6a]HH)	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2{1|B<5>,1|C<4>,2|C<3>,4|B<6>,4|H<1>}	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6])(B[3x3,3x5,12x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2H)(C[6]C[6,6a]HH){1|B<6>,1|O<2>,2|C<3>,7|H<1>}	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	108.5860	0.013	2	108.5860	0.000	2	108.9120	0.319	3	108.8402	0.233	4	108.9940	0.224	7	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,13x6]	H	5:3:1:1:	6:6:5:5:4:	4:	C[3x3,3x5,13x6]-5:C[6,6a]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:C[3x3,3x5,13x6]-5:B[3x3,3x5,12x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2C[6])(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[6]C[6,6a]HH)	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	C[6](C[3x3,3x5,13x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6])(C[6,6a]C[6,6a]C[6a])(H)2{1|B<5>,1|C<4>,2|C<3>,4|B<6>,4|H<1>}	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,13x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,13x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]2C[6])(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[6]C[6,6a]HH){1|B<6>,1|O<2>,2|C<3>,7|H<1>}	H(C[6]C[3x3,3x5,13x6]C[6,6a]H)	109.5640	0.000	1	109.5640	0.000	1	108.9120	0.319	3	108.8402	0.233	4	108.9940	0.224	7	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,13x6]	H	5:4:1:1:	6:6:6:6:4:	4:	C[3x3,3x5,13x6]-5:C[6]-4:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[4x3,3x5,13x6]-6:B[4x3,3x5,12x6]-6:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,13x6]B[4x3,3x5,12x6]B[4x3,3x5,13x6]B[5x3,3x5,11x6]2)(C[6]C[6]HH)(H)2	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[4x3,3x5,13x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[4x3,3x5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[6]H[3])(B[4x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H[3]H)(C[6]C[6]HH)	H(C[6]C[3x3,3x5,13x6]C[6]H)	C[6](C[3x3,3x5,13x6]B[4x3,3x5,12x6]B[4x3,3x5,13x6]B[5x3,3x5,11x6]2)(C[6]C[6]HH)(H)2{1|C<4>,2|H<2>,5|B<6>,5|H<1>}	C[3x3,3x5,13x6](B[5x3,3x5,11x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[4x3,3x5,13x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[4x3,3x5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[6]H[3])(B[4x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H[3]H)(C[6]C[6]HH){1|B<3>,1|B<6>,1|C<4>,8|H<1>}	H(C[6]C[3x3,3x5,13x6]C[6]H)	108.9335	0.015	2	108.9335	0.000	2	108.9335	0.000	2	108.9335	0.000	2	108.9940	0.224	7	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,3x5,14x6]	H	5:4:1:1:	6:6:6:5:4:	4:	C[3x3,3x5,14x6]-5:C[6]-4:H-1:H-1:	B[5x3,3x5,11x6]-6:B[3x3,4x5,15x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,13x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,3x5,14x6]B[3x3,3x5,13x6]B[3x3,4x5,15x6]B[5x3,3x5,11x6]2)(C[6]C[6]HH)(H)2	C[3x3,3x5,14x6](B[5x3,3x5,11x6]B[3x3,4x5,15x6]B[5x3,3x5,11x6]B[5x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,4x5,15x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,3x5,12x6]C[5,3x6]H)(B[5x3,3x5,11x6]B[3x3,3x5,13x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[3x3,3x5,13x6]B[3x3,4x5,14x6]B[5x3,3x5,11x6]2H)(C[6]C[6]HH)	H(C[6]C[3x3,3x5,14x6]C[6]H)	C[6](C[3x3,3x5,14x6]B[3x3,3x5,13x6]B[3x3,4x5,15x6]B[5x3,3x5,11x6]2)(C[6]C[6]HH)(H)2{1|B<5>,1|C<4>,4|B<6>,6|H<1>}	C[3x3,3x5,14x6](B[5x3,3x5,11x6]B[3x3,4x5,15x6]B[5x3,3x5,11x6]B[5x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,4x5,15x6]B[3x3,4x5,12x6]B[5x3,3x5,11x6]B[5x3,3x5,12x6]C[5,3x6]H)(B[5x3,3x5,11x6]B[3x3,3x5,13x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[3x3,3x5,13x6]B[3x3,4x5,14x6]B[5x3,3x5,11x6]2H)(C[6]C[6]HH){1|B<3>,1|B<6>,1|C<4>,8|H<1>}	H(C[6]C[3x3,3x5,14x6]C[6]H)	109.9910	0.089	2	109.9910	0.008	2	109.9910	0.008	2	109.9910	0.008	2	109.9910	0.008	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,4,3x5,14x6]	H	5:3:3:1:	6:6:6:6:4:	4:	C[3x3,4,3x5,14x6]-5:C[6,6]-3:C[6,6]-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[6]-4:	C[6]-4:	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6,6]C[6,6]C[6])2(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[6,6]2H)	H(C[6]C[3x3,4,3x5,14x6]C[6,6]2)	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6,6]C[6,6]C[6])2(H){1|Zr<14>,1|C<5>,1|N<3>,4|C<3>,5|B<6>,6|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[6,6]2H){1|Zr<14>,1|B<6>,2|C<3>,2|C<4>,5|H<1>}	H(C[6]C[3x3,4,3x5,14x6]C[6,6]2)	106.2410	0.000	1	106.2410	0.000	1	106.2410	0.000	1	106.2410	0.000	1	106.6035	0.263	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,4,3x5,14x6]	H	5:4:3:1:	6:6:6:6:4:	4:	C[3x3,4,3x5,14x6]-5:C[4,6]-4:C[6]-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C[6]-4:	C[6]-4:	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4,6]C[5x3,4,5x5,20x6]C[4]C[6])(C[6]C[6]H)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4,6]C[6]H)	H(C[6]C[3x3,4,3x5,14x6]C[4,6]C[6])	C[6](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4,6]C[5x3,4,5x5,20x6]C[4]C[6])(C[6]C[6]H)(H){1|C<3>,1|C<5>,1|C<6>,8|H<1>,9|B<6>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(C[6]C[4,6]C[6]H){1|B<6>,1|C<4>,1|C<6>,2|C<3>,7|H<1>}	H(C[6]C[3x3,4,3x5,14x6]C[4,6]C[6])	106.9660	0.000	1	106.9660	0.000	1	106.9660	0.000	1	106.9660	0.000	1	106.6035	0.263	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,4x5,14x6]	H	5:4:1:1:	6:6:6:5:4:	4:	C[3x3,4x5,14x6]-5:C[6]-4:H-1:H-1:	B[4x3,5x5,19x6]-6:B[5x3,3x5,15x6]-6:B[5x3,3x5,14x6]-6:C[3x3,4x5,13x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,4x5,14x6]B[4x3,5x5,19x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]C[3x3,4x5,13x6])(C[6]N[6]HH)(H)2	C[3x3,4x5,14x6](B[4x3,5x5,19x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]Ga[3,3,5,5,7x6]H)(B[5x3,3x5,15x6]B[4x3,5x5,19x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(B[5x3,3x5,14x6]B[5x3,3x5,15x6]2C[3x3,4x5,13x6]B[5x3,5x5,8x6]H)(C[3x3,4x5,13x6]B[4x3,5x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]H)(C[6]C[6]HH)	H(C[6]C[3x3,4x5,14x6]C[6]H)	C[6](C[3x3,4x5,14x6]B[4x3,5x5,19x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]C[3x3,4x5,13x6])(C[6]N[6]HH)(H)2{1|Ga<5>,2|C<4>,4|H<1>,5|B<6>}	C[3x3,4x5,14x6](B[4x3,5x5,19x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]Ga[3,3,5,5,7x6]H)(B[5x3,3x5,15x6]B[4x3,5x5,19x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(B[5x3,3x5,14x6]B[5x3,3x5,15x6]2C[3x3,4x5,13x6]B[5x3,5x5,8x6]H)(C[3x3,4x5,13x6]B[4x3,5x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]H)(C[6]C[6]HH){1|B<6>,1|C<4>,1|N<4>,7|H<1>}	H(C[6]C[3x3,4x5,14x6]C[6]H)	109.3795	0.043	2	109.3795	0.002	2	109.3795	0.002	2	109.3795	0.002	2	109.3795	0.002	2	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,5,5,12x6]	H	5:4:1:1:	6:6:5:5:4:	4:	C[3x3,5,5,12x6]-5:C[6]-4:H-1:H-1:	B[5x3,3x5,5x6]-6:B[5x3,5,5,8x6]-6:B[3x3,5,5,13x6]-5:C[3x3,5,9x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[3x3,5,9x6])(C[6]C[6]HH)(H)2	C[3x3,5,5,12x6](B[5x3,3x5,5x6]B[3x3,5,5,13x6]B[5x3,3x5,6x6]B[5x3,4x5,5x6]B[5x3,5,5,8x6]H)(B[5x3,5,5,8x6]B[6x3,4x5,13x6]B[5x3,3x5,5x6]B[5x3,4x5,5x6]C[3x3,5,9x6]H)(B[3x3,5,5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,5x6]B[5x3,3x5,6x6]H)(C[3x3,5,9x6]B[6x3,4x5,13x6]B[5x3,5,5,8x6]B[3x3,5,4x6]C[6])(C[6]C[6]HH)	H(C[6]C[3x3,5,5,12x6]C[6]H)	C[6](C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[3x3,5,9x6])(C[6]C[6]HH)(H)2{1|B<5>,1|B<7>,1|C<4>,3|B<6>,5|H<1>}	C[3x3,5,5,12x6](B[5x3,3x5,5x6]B[3x3,5,5,13x6]B[5x3,3x5,6x6]B[5x3,4x5,5x6]B[5x3,5,5,8x6]H)(B[5x3,5,5,8x6]B[6x3,4x5,13x6]B[5x3,3x5,5x6]B[5x3,4x5,5x6]C[3x3,5,9x6]H)(B[3x3,5,5,13x6]B[4x3,3x5,12x6]B[5x3,3x5,5x6]B[5x3,3x5,6x6]H)(C[3x3,5,9x6]B[6x3,4x5,13x6]B[5x3,5,5,8x6]B[3x3,5,4x6]C[6])(C[6]C[6]HH){1|B<5>,1|C<4>,2|B<6>,9|H<1>}	H(C[6]C[3x3,5,5,12x6]C[6]H)	108.6425	0.018	2	108.6425	0.000	2	108.6425	0.000	2	108.5943	0.003	4	108.5943	0.003	4	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,5,5,12x6]	H	5:4:1:1:	6:6:5:5:4:	4:	C[3x3,5,5,12x6]-5:C[6]-4:H-1:H-1:	B[5x3,5,5,8x6]-6:B[5x3,3x5,5x6]-6:C[3,3,4,5,10x6]-5:B[3x3,5,5,13x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,5,5,12x6]B[3x3,5,5,13x6]C[3,3,4,5,10x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6])(C[6]C[6]HH)(H)2	C[3x3,5,5,12x6](B[5x3,5,5,8x6]B[4x3,4,3x5,13x6]C[3,3,4,5,10x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]H)(B[5x3,3x5,5x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]B[5x3,5,5,8x6]H)(C[3,3,4,5,10x6]B[4x3,4,3x5,13x6]B[5x3,5,5,8x6]B[3,4,4x6]C[6])(B[3x3,5,5,13x6]B[4x3,5,5,12x6]B[5x3,3x5,5x6]2H)(C[6]C[6]HH)	H(C[6]C[3x3,5,5,12x6]C[6]H)	C[6](C[3x3,5,5,12x6]B[3x3,5,5,13x6]C[3,3,4,5,10x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6])(C[6]C[6]HH)(H)2{1|B<4>,1|C<4>,4|B<6>,5|H<1>}	C[3x3,5,5,12x6](B[5x3,5,5,8x6]B[4x3,4,3x5,13x6]C[3,3,4,5,10x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]H)(B[5x3,3x5,5x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,4x5,4x6]B[5x3,5,5,8x6]H)(C[3,3,4,5,10x6]B[4x3,4,3x5,13x6]B[5x3,5,5,8x6]B[3,4,4x6]C[6])(B[3x3,5,5,13x6]B[4x3,5,5,12x6]B[5x3,3x5,5x6]2H)(C[6]C[6]HH){1|B<5>,1|C<4>,2|B<6>,9|H<1>}	H(C[6]C[3x3,5,5,12x6]C[6]H)	108.5460	0.006	2	108.5460	0.000	2	108.5460	0.000	2	108.5943	0.003	4	108.5943	0.003	4	108.9082	0.684	27
466	778	951	0:SP3_SP-NON_SPD5	C[6]	C[3x3,5,9x6]	H	5:4:1:1:	7:6:5:5:4:	4:	C[3x3,5,9x6]-5:C[6]-4:H-1:H-1:	B[6x3,4x5,13x6]-7:B[5x3,5,5,8x6]-6:C[3x3,5,5,12x6]-5:B[3x3,5,4x6]-5:C[6]-4:	C[6]-4:	C[6](C[3x3,5,9x6]B[6x3,4x5,13x6]C[3x3,5,5,12x6]B[5x3,5,5,8x6]B[3x3,5,4x6])(C[6]C[6]HH)(H)2	C[3x3,5,9x6](B[6x3,4x5,13x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]B[5x3,5,5,8x6]B[3x3,5,4x6]B[5x3,5,7x6]H)(B[5x3,5,5,8x6]B[6x3,4x5,13x6]C[3x3,5,5,12x6]B[5x3,3x5,5x6]B[5x3,4x5,5x6]H)(C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[3x3,5,4x6]B[6x3,4x5,13x6]B[3,3,5,6,6]B[5x3,5,7x6]H)(C[6]C[6]HH)	H(C[6]C[3x3,5,9x6]C[6]H)	C[6](C[3x3,5,9x6]B[6x3,4x5,13x6]C[3x3,5,5,12x6]B[5x3,5,5,8x6]B[3x3,5,4x6])(C[6]C[6]HH)(H)2{1|C<4>,2|B<5>,4|B<6>,5|H<1>}	C[3x3,5,9x6](B[6x3,4x5,13x6]B[5x3,3x5,8x6]B[5x3,4x5,5x6]B[5x3,5,5,8x6]B[3x3,5,4x6]B[5x3,5,7x6]H)(B[5x3,5,5,8x6]B[6x3,4x5,13x6]C[3x3,5,5,12x6]B[5x3,3x5,5x6]B[5x3,4x5,5x6]H)(C[3x3,5,5,12x6]B[3x3,5,5,13x6]B[5x3,3x5,5x6]B[5x3,5,5,8x6]C[6])(B[3x3,5,4x6]B[6x3,4x5,13x6]B[3,3,5,6,6]B[5x3,5,7x6]H)(C[6]C[6]HH){10|H<1>,1|C<3>,1|C<4>,2|B<6>}	H(C[6]C[3x3,5,9x6]C[6]H)	109.0905	0.008	2	109.0905	0.000	2	109.0905	0.000	2	109.0905	0.000	2	109.0905	0.000	2	108.9082	0.684	27
466	786	830	0:SP3_SP-NON_SP3	C[6]	B[5,6]	F	4:4:1:1:	4:2:2:2:	4:	N[5,6]-4:B[5,6]-4:F-1:F-1:	C[6]-4:O[6]-2:O[5]-2:O[5]-2:	C[6]-4:	C[6](N[5,6]C[6,6a]C[5]2)(B[5,6]O[5]2O[6])(F)2	B[5,6](C[6]N[5,6]FF)(O[6]C[6,6a])(O[5]C[5])2	F(C[6]B[5,6]N[5,6]F)	C[6](N[5,6]C[6,6a]C[5]2)(B[5,6]O[5]2O[6])(F)2{2|C<3>,4|C<4>,4|H<1>}	B[5,6](C[6]N[5,6]FF)(O[6]C[6,6a])(O[5]C[5])2{2|C<3>,6|C<4>}	F(C[6]B[5,6]N[5,6]F)	112.7665	3.092	2	112.7665	9.562	2	112.7665	9.562	2	112.7665	9.562	2	112.7665	9.562	2	112.7665	9.562	2
466	786	951	0:SP3_SP-NON_SP3	C[3x6]	B[5,5,6,6]	H	4:3:3:1:	4:4:3:2:	4:	B[5,5,6,6]-4:C[6,6,6a]-3:C[6,6,6a]-3:H-1:	B[5,5,6,6]-4:C[3x6]-4:N[5,5]-3:S[5]-2:	C[3x6]-4:	C[3x6](B[5,5,6,6]B[5,5,6,6]N[5,5]S[5])(C[6,6,6a]C[6,6,6a]C[6a])2(H)	B[5,5,6,6](B[5,5,6,6]C[3x6]N[5,5]S[5])(C[3x6]C[6,6,6a]2H)(N[5,5]C[5,5]C[5])(S[5]C[5,5])	H(C[3x6]B[5,5,6,6]C[6,6,6a]2)	C[3x6](B[5,5,6,6]B[5,5,6,6]N[5,5]S[5])(C[6,6,6a]C[6,6,6a]C[6a])2(H){1|C<4>,1|N<3>,1|S<2>,2|H<1>,7|C<3>}	B[5,5,6,6](B[5,5,6,6]C[3x6]N[5,5]S[5])(C[3x6]C[6,6,6a]2H)(N[5,5]C[5,5]C[5])(S[5]C[5,5]){2|H<1>,2|N<3>,6|C<3>}	H(C[3x6]B[5,5,6,6]C[6,6,6a]2)	113.2025	0.060	2	113.2025	0.004	2	113.2025	0.004	2	113.2025	0.004	2	113.2025	0.004	2	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	3:3:4:4:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	N[5,6]-3:C[5]-3:C[6,6]-4:C[6,6]-4:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H)	B[5,6,6](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)2	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,4|C<3>,5|H<1>}	B[5,6,6](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)2{10|H<1>,2|C<4>,4|C<3>}	H(C[6,6]B[5,6,6]C[6]2)	108.3962	0.072	4	108.3962	0.005	4	108.3962	0.005	4	108.3962	0.005	4	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	3:4:4:2:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	C[5]-3:C[6,6]-4:C[6,6]-4:O[5]-2:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]C[5]O[5])(C[6]C[6]HH)2(H)	B[5,6,6](C[5]C[6a]C[5])(C[6,6]C[6]2H)2(O[5]C[5])	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]C[5]O[5])(C[6]C[6]HH)2(H){2|C<4>,3|C<3>,5|H<1>}	B[5,6,6](C[5]C[6a]C[5])(C[6,6]C[6]2H)2(O[5]C[5]){1|O<2>,2|C<3>,3|C<4>,8|H<1>}	H(C[6,6]B[5,6,6]C[6]2)	108.3715	0.424	2	108.3715	0.179	2	108.3715	0.179	2	108.3715	0.179	2	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	3:4:4:3:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	N[5,6]-3:C[6,6]-4:C[6,6]-4:C[5]-3:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H)	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]C[5]2)	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H){3|C<3>,3|C<4>,5|H<1>}	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]C[5]2){1|Fe<10>,10|H<1>,2|C<3>,4|C<4>}	H(C[6,6]B[5,6,6]C[6]2)	108.1810	0.146	4	108.1810	0.021	4	108.2235	0.041	6	108.2235	0.041	6	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	3:4:4:3:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	N[5,6]-3:C[6,6]-4:C[6,6]-4:C[5]-3:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H)	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]C[5]Si)	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H){1|Si<4>,2|C<4>,3|C<3>,5|H<1>}	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]C[5]Si){10|H<1>,2|C<3>,2|C<4>}	H(C[6,6]B[5,6,6]C[6]2)	108.3085	0.343	2	108.3085	0.118	2	108.2235	0.041	6	108.2235	0.041	6	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	3:4:4:4:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	N[5,6]-3:C[6,6]-4:C[6,6]-4:C[5]-4:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H)	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]N[5]HH)	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]N[5]HH){2|C<3>,3|C<4>,9|H<1>}	H(C[6,6]B[5,6,6]C[6]2)	108.1785	0.090	2	108.1785	0.008	2	108.1785	0.008	2	108.1785	0.008	2	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6,6]	B[5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	B[5,6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[5]-4:N[5]-4:	C[6,6]-4:	C[6,6](B[5,6,6]C[6,6]C[5]N[5])(C[6]C[6]HH)2(H)	B[5,6,6](C[6,6]C[6]2H)2(C[5]C[5]HH)(N[5]C[5]CC)	H(C[6,6]B[5,6,6]C[6]2)	C[6,6](B[5,6,6]C[6,6]C[5]N[5])(C[6]C[6]HH)2(H){6|C<4>,7|H<1>}	B[5,6,6](C[6,6]C[6]2H)2(C[5]C[5]HH)(N[5]C[5]CC){12|H<1>,2|C<4>}	H(C[6,6]B[5,6,6]C[6]2)	112.2480	0.298	2	112.2480	0.089	2	112.2480	0.089	2	112.2480	0.089	2	108.7826	1.870	16	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5,5]	H	4:4:2:1:	4:4:2:2:	4:	B[5,5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:N[5,5]-4:O[5]-2:O[5]-2:	C[6]-4:	C[6](B[5,5]N[5,5]O[5]2)(C[6]C[6]HH)(O[6]C[6])(H)	B[5,5](C[6]C[6]O[6]H)(N[5,5]C[5]2C)(O[5]C[5])2	H(C[6]B[5,5]C[6]O[6])	C[6](B[5,5]N[5,5]O[5]2)(C[6]C[6]HH)(O[6]C[6])(H){2|C<3>,3|H<1>,5|C<4>}	B[5,5](C[6]C[6]O[6]H)(N[5,5]C[5]2C)(O[5]C[5])2{2|C<4>,2|O<1>,6|H<1>}	H(C[6]B[5,5]C[6]O[6])	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5,6]	H	4:3:1:1:	3:3:4:4:	4:	B[5,6]-4:C[6]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[6]-4:P[6]-4:	C[6]-4:	C[6](B[5,6]C[5,6a]2P[6])(C[6]C[6]C)(H)2	B[5,6](C[5,6a]C[5,6a]C[6a])2(C[6]C[6]HH)(P[6]C[6]CC)	H(C[6]B[5,6]C[6]H)	C[6](B[5,6]C[5,6a]2P[6])(C[6]C[6]C)(H)2{4|C<3>,4|C<4>}	B[5,6](C[5,6a]C[5,6a]C[6a])2(C[6]C[6]HH)(P[6]C[6]CC){1|C<4>,4|H<1>,5|C<3>}	H(C[6]B[5,6]C[6]H)	106.8695	0.015	2	106.8695	0.000	2	106.8695	0.000	2	106.8695	0.000	2	107.3188	4.349	6	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5,6]	H	4:4:1:1:	4:4:2:2:	4:	B[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-4:O[5]-2:O[5]-2:	C[6]-4:	C[6](B[5,6]N[6]O[5]2)(C[6]C[6]HH)(H)2	B[5,6](C[6]C[6]HH)(N[6]C[6]CH)(O[5]C[5])2	H(C[6]B[5,6]C[6]H)	C[6](B[5,6]N[6]O[5]2)(C[6]C[6]HH)(H)2{3|H<1>,4|C<4>}	B[5,6](C[6]C[6]HH)(N[6]C[6]CH)(O[5]C[5])2{1|C<4>,8|H<1>}	H(C[6]B[5,6]C[6]H)	109.3260	2.604	2	109.3260	6.779	2	109.3260	6.779	2	109.3260	6.779	2	107.3188	4.349	6	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5,6]	H	4:4:4:1:	4:4:4:2:	4:	B[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:N[5]-4:O[5]-2:	C[6]-4:	C[6](B[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CCCH)(H)	B[5,6](C[6]C[6]CH)2(N[5]C[5]HH)(O[5]C[5])	H(C[6]B[5,6]C[6]C)	C[6](B[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CCCH)(H){1|C<3>,1|S<4>,3|C<4>,3|H<1>}	B[5,6](C[6]C[6]CH)2(N[5]C[5]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	H(C[6]B[5,6]C[6]C)	105.7610	1.284	2	105.7610	1.649	2	105.7610	1.649	2	105.7610	1.649	2	107.3188	4.349	6	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5]	H	4:4:4:1:	3:4:4:3:	4:	B[5]-4:C[6]-4:C[6]-4:H-1:	C[5,6a]-3:C[6]-4:C[6]-4:N[5]-3:	C[6]-4:	C[6](B[5]C[5,6a]C[6]N[5])(C[6]C[6]HH)2(H)	B[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)2(N[5]C[5]C)	H(C[6]B[5]C[6]2)	C[6](B[5]C[5,6a]C[6]N[5])(C[6]C[6]HH)2(H){3|C<3>,4|C<4>,5|H<1>}	B[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)2(N[5]C[5]C){10|H<1>,2|C<3>,4|C<4>}	H(C[6]B[5]C[6]2)	105.6770	2.609	2	105.6770	6.808	2	105.6770	6.808	2	105.6770	6.808	2	104.9998	6.094	4	108.2509	6.042	29
466	786	951	0:SP3_SP-NON_SP3	C[6]	B[5]	H	4:4:4:1:	3:4:4:4:	4:	B[5]-4:C[6]-4:C[6]-4:H-1:	C[5,6a]-3:C[6]-4:C[6]-4:N[5]-4:	C[6]-4:	C[6](B[5]C[5,6a]C[6]N[5])(C[6]C[6]HH)2(H)	B[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)2(N[5]C[5]CC)	H(C[6]B[5]C[6]2)	C[6](B[5]C[5,6a]C[6]N[5])(C[6]C[6]HH)2(H){2|C<3>,5|H<1>,6|C<4>}	B[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)2(N[5]C[5]CC){10|H<1>,2|C<3>,5|C<4>}	H(C[6]B[5]C[6]2)	104.3225	3.105	2	104.3225	9.640	2	104.3225	9.640	2	104.3225	9.640	2	104.9998	6.094	4	108.2509	6.042	29
466	786	999	6:SP3_SP3_SP3	C[6]	B[5,6]	N[5,6]	4:4:1:1:	4:2:2:2:	3:4:4:4:	N[5,6]-4:B[5,6]-4:F-1:F-1:	C[6]-4:O[6]-2:O[5]-2:O[5]-2:	C[6,6a]-3:C[6]-4:C[5]-4:C[5]-4:	C[6](N[5,6]C[6,6a]C[5]2)(B[5,6]O[5]2O[6])(F)2	B[5,6](C[6]N[5,6]FF)(O[6]C[6,6a])(O[5]C[5])2	N[5,6](C[6,6a]C[6,6a]C[6a])(C[6]B[5,6]FF)(C[5]C[5]HH)2	C[6](N[5,6]C[6,6a]C[5]2)(B[5,6]O[5]2O[6])(F)2{2|C<3>,4|C<4>,4|H<1>}	B[5,6](C[6]N[5,6]FF)(O[6]C[6,6a])(O[5]C[5])2{2|C<3>,6|C<4>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[6]B[5,6]FF)(C[5]C[5]HH)2{2|C<3>,3|O<2>,5|H<1>}	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:2:1:1:	4:	4:	C[6]-3:S[6]-2:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]S[6]Cl)(S[6]C[5,6])(Cl)2	Cl(C[6]C[6]S[6]Cl)	Cl(C[6]C[6]S[6]Cl)	C[6](C[6]S[6]Cl)(S[6]C[5,6])(Cl)2{1|Cl<1>,1|C<4>,1|S<2>}	Cl(C[6]C[6]S[6]Cl)	Cl(C[6]C[6]S[6]Cl)	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)2(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)2(Cl)2{3|C<3>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	110.2730	0.000	1	110.2730	0.000	1	110.5058	0.235	9	110.5058	0.235	9	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]O)2(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]N[6]O)2(Cl)2{1|C<3>,2|H<1>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	110.5349	0.510	8	110.5349	0.260	8	110.5058	0.235	9	110.5058	0.235	9	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HN)(Cl)2	Cl(C[6]C[6,6a]C[6]Cl)	Cl(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HN)(Cl)2{1|H<1>,1|S<3>,1|S<4>,2|C<3>}	Cl(C[6]C[6,6a]C[6]Cl)	Cl(C[6]C[6,6a]C[6]Cl)	106.9310	0.000	1	106.9310	0.000	1	106.9310	0.000	1	109.4201	2.749	8	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2{1|C<3>,1|N<2>,1|O<1>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	110.0240	0.000	1	110.5405	0.534	2	109.2070	1.622	5	109.4201	2.749	8	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl2)(Cl)2{1|O<1>,2|C<3>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	111.0570	0.000	1	110.5405	0.534	2	109.2070	1.622	5	109.4201	2.749	8	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Cl)2{2|C<3>,2|H<1>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	108.3180	0.114	3	108.3180	0.013	3	109.2070	1.622	5	109.4201	2.749	8	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	3:4:1:1:	4:	4:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	Cl(C[6]C[6]S[6]Cl)	Cl(C[6]C[6]S[6]Cl)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	Cl(C[6]C[6]S[6]Cl)	Cl(C[6]C[6]S[6]Cl)	111.1975	0.112	2	111.1975	0.013	2	111.1975	0.013	2	109.4201	2.749	8	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:3:1:1:	4:	4:	C[5,5,6,6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[6]C[6]O)(Cl)2	Cl(C[6]C[5,5,6,6]C[6]Cl)	Cl(C[6]C[5,5,6,6]C[6]Cl)	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[6]C[6]O)(Cl)2{2|C<3>,3|C<4>,3|H<1>}	Cl(C[6]C[5,5,6,6]C[6]Cl)	Cl(C[6]C[5,5,6,6]C[6]Cl)	108.4380	0.000	1	108.4380	0.000	1	108.4380	0.000	1	108.2648	0.351	6	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:3:1:1:	4:	4:	C[5,6]-4:C[6,6a]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]O[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(Cl)2	Cl(C[6]C[6,6a]C[5,6]Cl)	Cl(C[6]C[6,6a]C[5,6]Cl)	C[6](C[5,6]O[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(Cl)2{1|C<4>,1|H<1>,6|C<3>}	Cl(C[6]C[6,6a]C[5,6]Cl)	Cl(C[6]C[6,6a]C[5,6]Cl)	107.8790	0.085	2	107.8790	0.007	2	107.8790	0.007	2	108.2648	0.351	6	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(Cl)2	Cl(C[6]C[6,6]C[6]Cl)	Cl(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(Cl)2{1|Cl<1>,2|C<4>,4|H<1>}	Cl(C[6]C[6,6]C[6]Cl)	Cl(C[6]C[6,6]C[6]Cl)	107.6820	0.000	1	107.6820	0.000	1	107.6820	0.000	1	108.2648	0.351	6	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]O)(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]C[6]ClH)(C[6]C[6]O)(Cl)2{2|Cl<1>,1|C<3>,1|C<4>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	108.4190	0.000	1	108.4190	0.000	1	108.8555	0.381	2	108.2648	0.351	6	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]HO)(C[6]N[6]O)(Cl)2	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	C[6](C[6]N[6]HO)(C[6]N[6]O)(Cl)2{1|C<3>,2|H<1>}	Cl(C[6]C[6]2Cl)	Cl(C[6]C[6]2Cl)	109.2920	0.000	1	109.2920	0.000	1	108.8555	0.381	2	108.2648	0.351	6	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:4:1:1:	4:	4:	C[4,6]-4:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(Cl)2	Cl(C[6]C[4,6]C[6]Cl)	Cl(C[6]C[4,6]C[6]Cl)	C[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(Cl)2{1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[4,6]C[6]Cl)	Cl(C[6]C[4,6]C[6]Cl)	107.3630	0.000	1	107.3630	0.000	1	107.3630	0.000	1	107.4895	0.032	2	109.3269	2.029	26	109.3269	2.029	26
466	790	790	0:SP3_SP-NON_SP-NON	C[6]	Cl	Cl	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:Cl-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6a]O[5]O[6])(C[6]C[6]HH)(Cl)2	Cl(C[6]C[5,6]C[6]Cl)	Cl(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6a]O[5]O[6])(C[6]C[6]HH)(Cl)2{1|C<4>,2|H<1>,3|C<3>}	Cl(C[6]C[5,6]C[6]Cl)	Cl(C[6]C[5,6]C[6]Cl)	107.6160	0.000	1	107.6160	0.000	1	107.6160	0.000	1	107.4895	0.032	2	109.3269	2.029	26	109.3269	2.029	26
466	790	830	0:SP3_SP-NON_SP-NON	C[6]	Cl	F	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:Cl-1:F-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F)	Cl(C[6]C[6]2F)	F(C[6]C[6]2Cl)	C[6](C[6]C[3,6]O)(C[6]C[6]F)(Cl)(F){2|C<4>,2|F<1>}	Cl(C[6]C[6]2F)	F(C[6]C[6]2Cl)	106.6805	0.366	2	106.6805	0.134	2	106.6805	0.134	2	106.6805	0.134	2	105.9743	1.563	3	105.9743	1.563	3
466	790	830	0:SP3_SP-NON_SP-NON	C[6]	Cl	F	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:F-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(Cl)(F)	Cl(C[6]C[6]2F)	F(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(Cl)(F){1|Cl<1>,3|C<4>}	Cl(C[6]C[6]2F)	F(C[6]C[6]2Cl)	104.5620	0.000	1	104.5620	0.000	1	104.5620	0.000	1	104.5620	0.000	1	105.9743	1.563	3	105.9743	1.563	3
466	790	856	0:SP3_SP-NON_SP2	C[3x6]	Cl	N[6,6]	4:4:3:1:	4:	4:3:1:	C[6,6]-4:C[6,6]-4:N[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6]H)(Cl)	Cl(C[3x6]C[6,6]2N[6,6])	N[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[4x6]O)(H)	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6]H)(Cl){1|O<1>,2|H<1>,3|C<4>}	Cl(C[3x6]C[6,6]2N[6,6])	N[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[4x6]O)(H){1|Cl<1>,2|C<4>,4|H<1>}	108.1970	0.000	1	108.1970	0.000	1	107.8855	0.194	2	107.8855	0.194	2	107.8855	0.194	2	109.1022	1.305	5
466	790	856	0:SP3_SP-NON_SP2	C[3x6]	Cl	N[6,6]	4:4:3:1:	4:	4:3:1:	C[6,6]-4:C[6,6]-4:N[6,6]-3:Cl-1:	C[3x6]-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6](C[6,6]C[5,6,6]HH)2(N[6,6]C[6,6]H)(Cl)	Cl(C[3x6]C[6,6]2N[6,6])	N[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[5,3x6]O)(H)	C[3x6](C[6,6]C[5,6,6]HH)2(N[6,6]C[6,6]H)(Cl){1|O<1>,2|H<1>,3|C<4>}	Cl(C[3x6]C[6,6]2N[6,6])	N[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[5,3x6]O)(H){1|Cl<1>,2|C<4>,4|H<1>}	107.5740	0.000	1	107.5740	0.000	1	107.8855	0.194	2	107.8855	0.194	2	107.8855	0.194	2	109.1022	1.305	5
466	790	856	0:SP3_SP-NON_SP2	C[6]	Cl	N[6]	3:3:1:1:	4:	4:3:3:	N[6]-3:N[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])2(Cl)(H)	Cl(C[6]N[6]2H)	N[6](C[6]N[6]ClH)(C[6a]C[6a]2)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])2(Cl)(H){1|C<4>,2|O<1>,4|C<3>}	Cl(C[6]N[6]2H)	N[6](C[6]N[6]ClH)(C[6a]C[6a]2)(C[6]C[6]O){4|C<3>,4|C<4>}	109.8920	0.297	2	109.8920	0.088	2	109.8920	0.088	2	109.8920	0.088	2	109.9133	0.045	3	109.1022	1.305	5
466	790	856	0:SP3_SP-NON_SP2	C[6]	Cl	N[6]	3:4:1:1:	4:	4:3:3:	N[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:C[6a]-3:C[6]-3:	C[6](N[6]C[6a]C[6])(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]N[6]H)	N[6](C[6]C[6]ClH)(C[6a]C[6a]2)(C[6]C[6]O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CC)(Cl)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	Cl(C[6]C[6]N[6]H)	N[6](C[6]C[6]ClH)(C[6a]C[6a]2)(C[6]C[6]O){2|C<3>,7|C<4>}	109.9560	0.000	1	109.9560	0.000	1	109.9560	0.000	1	109.9560	0.000	1	109.9133	0.045	3	109.1022	1.305	5
466	790	856	0:SP3_SP-NON_SP3	C[6,6]	Cl	N[6,6]	3:4:3:1:	4:	4:4:1:	C[5a,6]-3:C[5,6]-4:N[6,6]-3:Cl-1:	C[6,6]-4:	C[6,6]-4:C[6,6]-4:H-1:	C[6,6](C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]H)(Cl)	Cl(C[6,6]C[5a,6]C[5,6]N[6,6])	N[6,6](C[6,6]C[5a,6]C[5,6]Cl)(C[6,6]C[6]2H)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]H)(Cl){3|C<3>,3|C<4>,4|H<1>}	Cl(C[6,6]C[5a,6]C[5,6]N[6,6])	N[6,6](C[6,6]C[5a,6]C[5,6]Cl)(C[6,6]C[6]2H)(H){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1
466	790	914	0:SP3_SP-NON_SP2	C[3x6]	Cl	N[6,6]	4:4:2:1:	4:	4:3:	C[5,6,6]-4:C[5,6,6]-4:N[6,6]-2:Cl-1:	C[3x6]-4:	C[3x6]-4:C[6,6]-3:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(N[6,6]C[6,6])(Cl)	Cl(C[3x6]C[5,6,6]2N[6,6])	N[6,6](C[3x6]C[5,6,6]2Cl)(C[6,6]C[3x6]Cl)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)2(N[6,6]C[6,6])(Cl){1|Cl<1>,1|C<4>,4|C<3>,6|H<1>}	Cl(C[3x6]C[5,6,6]2N[6,6])	N[6,6](C[3x6]C[5,6,6]2Cl)(C[6,6]C[3x6]Cl){1|Cl<1>,2|H<1>,4|C<4>}	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	3:3:3:1:	4:	4:2:1:	C[6,6a]-3:C[6]-3:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl)	Cl(C[6]C[6,6a]C[6]C)	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl){2|H<1>,3|C<3>}	Cl(C[6]C[6,6a]C[6]C)	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	108.8360	0.013	2	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	3:3:3:1:	4:	4:2:1:	C[6]-3:C[6]-3:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl){1|H<1>,2|C<3>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	108.7550	0.000	1	108.7550	0.000	1	108.7550	0.000	1	108.8360	0.013	2	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	3:4:3:1:	4:	4:2:1:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl){2|C<4>,3|H<1>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	112.1450	0.000	1	112.1450	0.000	1	111.1385	2.026	2	111.1385	2.026	2	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	3:4:3:1:	4:	4:2:1:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC[3x6])(O)	110.1320	0.000	1	110.1320	0.000	1	111.1385	2.026	2	111.1385	2.026	2	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	4:2:3:1:	4:	4:3:1:	C[6]-4:S[6]-2:C-3:Cl-1:	C[6]-4:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl)	Cl(C[6]C[6]S[6]C)	C(C[6]C[6]S[6]Cl)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl){1|C<3>,1|C<4>,3|H<1>}	Cl(C[6]C[6]S[6]C)	C(C[6]C[6]S[6]Cl)(C[6a]C[6a]2)(O)	106.3340	0.000	1	106.3340	0.000	1	106.3340	0.000	1	106.3340	0.000	1	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	4:3:3:1:	4:	4:3:1:	C[6]-4:C[6]-3:C-3:Cl-1:	C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)(Cl){1|C<4>,1|H<1>,2|C<3>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(CCH)(H)	107.1980	0.000	1	107.1980	0.000	1	107.1980	0.000	1	107.1980	0.000	1	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	4:4:3:1:	4:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl){1|C<3>,1|C<4>,2|H<1>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC)(O)	104.2810	0.000	1	104.2810	0.000	1	104.7000	0.351	2	104.7000	0.351	2	107.8601	6.933	8	107.8601	6.933	8
466	790	930	0:SP3_SP-NON_SP2	C[6]	Cl	C	4:4:3:1:	4:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC[6])(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(OC[6])(O)	105.1190	0.000	1	105.1190	0.000	1	104.7000	0.351	2	104.7000	0.351	2	107.8601	6.933	8	107.8601	6.933	8
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(Cl)(H)	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	107.4925	0.169	2	107.4925	0.029	2	107.8163	0.329	3	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(Cl)(H)	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[4x6]CH)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	108.4640	0.000	1	108.4640	0.000	1	107.8163	0.329	3	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[3x6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]C[5,6,6]Cl)(C[3x6]C[4x6]C[6,6]Cl)(Cl)(H)	Cl(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Cl)	C[6,6](C[5,6,6]C[5,3x6]C[5,6,6]Cl)(C[3x6]C[4x6]C[6,6]Cl)(Cl)(H){1|Cl<1>,1|C<3>,4|C<4>,4|H<1>}	Cl(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Cl)	108.0070	0.000	1	108.0070	0.000	1	108.0070	0.000	1	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[3x6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]ClH)(C[3x6]C[6,6]2H)(Cl)(H)	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	C[6,6](C[6,6]C[3x6]ClH)(C[3x6]C[6,6]2H)(Cl)(H){2|C<4>,2|O<2>,3|H<1>}	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	108.3890	0.785	2	108.3890	0.616	2	108.3993	0.308	3	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[3x6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[5,3x6]HH)(C[3x6]C[6,6]2C)(Cl)(H)	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	C[6,6](C[6,6]C[5,3x6]HH)(C[3x6]C[6,6]2C)(Cl)(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	Cl(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Cl)	108.4200	0.000	1	108.4200	0.000	1	108.3993	0.308	3	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6,6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6,6]-4:Cl-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)2(Cl)(H)	Cl(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Cl)	C[6,6](C[6,6]C[6]N[6]H)2(Cl)(H){2|H<1>,3|C<3>,3|C<4>}	Cl(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Cl)	109.4175	0.199	2	109.4175	0.039	2	109.4175	0.039	2	108.3877	0.570	9	108.3877	0.570	9	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:3:1:1:	4:	4:	N[6]-3:N[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](N[6]C[6a]C[6])2(Cl)(H)	Cl(C[6]N[6]2H)	H(C[6]N[6]2Cl)	C[6](N[6]C[6a]C[6])2(Cl)(H){1|C<4>,2|O<1>,4|C<3>}	Cl(C[6]N[6]2H)	H(C[6]N[6]2Cl)	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]ClH)(Cl)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	105.7660	0.000	1	105.7660	0.000	1	105.7660	0.000	1	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClH)(Cl)(H)	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClH)(Cl)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	108.5320	0.000	1	108.7535	0.098	2	108.5358	0.212	5	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClH)(Cl)(H)	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClH)(Cl)(H){1|C<4>,2|C<3>,3|H<1>}	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	108.9750	0.000	1	108.7535	0.098	2	108.5358	0.212	5	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(Cl)(H){1|O<2>,2|H<1>,3|C<3>}	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	108.3760	0.000	1	108.3760	0.000	1	108.5358	0.212	5	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Cl)(H)	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Cl)(H){1|H<1>,5|C<3>}	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	108.9410	0.000	1	108.9410	0.000	1	108.5358	0.212	5	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a]C[6]H)(Cl)(H)	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a]C[6]H)(Cl)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	Cl(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Cl)	107.8550	0.000	1	107.8550	0.000	1	108.5358	0.212	5	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(Cl)(H){1|H<1>,1|O<2>,2|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.7630	0.083	2	108.7630	0.007	2	108.9427	0.100	3	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H){1|H<1>,3|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.3020	0.000	1	109.3020	0.000	1	108.9427	0.100	3	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	C[6]-3:S[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	Cl(C[6]C[6]S[6]H)	H(C[6]C[6]S[6]Cl)	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	Cl(C[6]C[6]S[6]H)	H(C[6]C[6]S[6]Cl)	108.9023	0.399	6	108.9023	0.160	6	108.9023	0.160	6	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	N[5,6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]ClH)(Cl)(H)	Cl(C[6]N[5,6]C[6]H)	H(C[6]N[5,6]C[6]Cl)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]ClH)(Cl)(H){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	Cl(C[6]N[5,6]C[6]H)	H(C[6]N[5,6]C[6]Cl)	108.6830	0.000	1	108.6830	0.000	1	108.6830	0.000	1	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	3:4:1:1:	4:	4:	N[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]N[6]H)	H(C[6]C[6]N[6]Cl)	C[6](N[6]C[6a]C[6])(C[6]C[6]CC)(Cl)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	Cl(C[6]C[6]N[6]H)	H(C[6]C[6]N[6]Cl)	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	108.5285	0.731	17	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Cl)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	109.2318	0.184	5	109.2318	0.034	5	108.2538	2.540	9	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[5,6]Cl)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[5,6]Cl)(Cl)(H){1|C<3>,2|H<1>,3|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	104.4920	0.000	1	104.4920	0.000	1	108.2538	2.540	9	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]C)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]C)(Cl)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.4040	0.000	1	108.4040	0.000	1	108.2538	2.540	9	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]H)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]H)(Cl)(H){1|H<1>,1|O<2>,3|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.0700	0.000	1	108.0700	0.000	1	108.2538	2.540	9	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]C)(Cl)(H){1|C<3>,2|O<2>,3|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	107.1590	0.000	1	107.1590	0.000	1	108.2538	2.540	9	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Cl)(H){4|C<4>,4|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.9035	0.006	2	107.9035	0.000	2	107.8036	0.282	5	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(Cl)(H){1|O<2>,2|C<4>,4|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	106.8880	0.000	1	106.8880	0.000	1	107.8036	0.282	5	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6,6]O)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6,6]O)(Cl)(H){1|C<3>,1|O<2>,3|C<4>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	108.1615	0.112	2	108.1615	0.013	2	107.8036	0.282	5	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[3x6]HO)(C[6]C[6,6a]O)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[3x6]HO)(C[6]C[6,6a]O)(Cl)(H){2|C<3>,2|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.5570	0.000	1	107.5570	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.5425	0.087	2	108.5425	0.008	2	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|H<1>,1|I<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.8170	0.000	1	107.8170	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Cl)(H){5|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	105.7830	0.000	1	105.7830	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.2620	0.000	1	109.2620	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]Cl2)(C[6]C[6]Cl)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]Cl2)(C[6]C[6]Cl)(Cl)(H){1|C<4>,1|H<1>,1|O<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.4260	0.000	1	108.4260	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[5,6]C)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]ClH)(C[6]C[5,6]C)(Cl)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.3200	0.000	1	107.3200	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]ClH)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.1200	0.000	1	109.1200	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]C[6]O)(Cl)(H){1|Cl<1>,1|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.0960	0.000	1	109.0960	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)(C[6]C[6]H)(Cl)(H){1|C<4>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.0130	0.481	2	109.0130	0.231	2	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]I)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)(C[6]C[6]I)(Cl)(H){1|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.2910	0.000	1	109.2910	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]N[6,6]O)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6a]C[6]O)(C[6]N[6,6]O)(Cl)(H){2|C<3>,2|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.4160	0.000	1	107.4160	0.000	1	108.2999	1.036	14	108.1965	1.328	28	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[3,6]-4:C[6,6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[5,6]C[6,6]H)(Cl)(H)	Cl(C[6]C[3,6]C[6,6]H)	H(C[6]C[3,6]C[6,6]Cl)	C[6](C[3,6]C[3,6,6]O[3]H)(C[6,6]C[5,6]C[6,6]H)(Cl)(H){2|H<1>,5|C<4>}	Cl(C[6]C[3,6]C[6,6]H)	H(C[6]C[3,6]C[6,6]Cl)	108.9850	0.000	1	108.9850	0.000	1	108.9850	0.000	1	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[3x6]C[3x6]C[4x6]C)(C[6]C[6,6]HH)(Cl)(H)	Cl(C[6]C[3x6]C[6]H)	H(C[6]C[3x6]C[6]Cl)	C[6](C[3x6]C[3x6]C[4x6]C)(C[6]C[6,6]HH)(Cl)(H){1|O<2>,2|H<1>,5|C<4>}	Cl(C[6]C[3x6]C[6]H)	H(C[6]C[3x6]C[6]Cl)	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[4,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[4,6]C[4,6]N[4]H)(C[6]N[6]CH)(Cl)(H)	Cl(C[6]C[4,6]C[6]H)	H(C[6]C[4,6]C[6]Cl)	C[6](C[4,6]C[4,6]N[4]H)(C[6]N[6]CH)(Cl)(H){1|C<3>,2|H<1>,3|C<4>}	Cl(C[6]C[4,6]C[6]H)	H(C[6]C[4,6]C[6]Cl)	109.1000	0.000	1	109.1000	0.000	1	109.1000	0.000	1	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,5,6]-4:C[6,6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6]C[6,6]C[6]H)(Cl)(H)	Cl(C[6]C[5,5,6]C[6,6]H)	H(C[6]C[5,5,6]C[6,6]Cl)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6]C[6,6]C[6]H)(Cl)(H){2|Cl<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	Cl(C[6]C[5,5,6]C[6,6]H)	H(C[6]C[5,5,6]C[6,6]Cl)	108.1930	0.000	1	108.1930	0.000	1	108.1930	0.000	1	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6,6]C[5,6,6]C[3x6]C[5])(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6,6]C[6]H)	H(C[6]C[5,6,6]C[6]Cl)	C[6](C[5,6,6]C[5,6,6]C[3x6]C[5])(C[6]C[6]HH)(Cl)(H){2|C<3>,3|C<4>,4|H<1>}	Cl(C[6]C[5,6,6]C[6]H)	H(C[6]C[5,6,6]C[6]Cl)	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.2310	0.000	1	107.1445	9.307	4	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	109.1740	0.000	1	107.1445	9.307	4	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.5670	0.000	1	107.1445	9.307	4	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Cl)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	102.6060	0.000	1	107.1445	9.307	4	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(Cl)(H){1|C<3>,3|H<1>,4|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.6780	0.000	1	108.4480	0.106	2	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(Cl)(H){2|C<3>,2|H<1>,3|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.2180	0.000	1	108.4480	0.106	2	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Cl)(H){1|C<3>,2|H<1>,3|C<4>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.1720	0.113	2	108.1720	0.013	2	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	107.2260	0.000	1	107.2260	0.000	1	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Cl)(H){1|C<4>,3|C<3>,4|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	108.2880	0.000	1	108.2880	0.000	1	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Cl)(H){2|C<3>,2|C<4>,2|H<1>}	Cl(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Cl)	97.6387	0.000	1	97.6387	0.000	1	106.8155	12.403	11	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.3440	0.000	1	107.3440	0.000	1	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]Cl)(C[6]C[6,6]HH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]Cl)(C[6]C[6,6]HH)(Cl)(H){3|H<1>,5|C<4>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.2130	0.000	1	107.2130	0.000	1	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(Cl)(H){1|N<3>,2|C<3>,5|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.6207	0.278	3	107.6207	0.077	3	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Cl)(H){4|C<4>,4|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.6910	0.950	4	107.6910	0.902	4	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(Cl)(H){3|H<1>,5|C<4>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.0057	0.382	3	107.0057	0.146	3	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CO)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CO)(Cl)(H){2|C<3>,2|C<4>,3|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.3320	0.723	6	107.3320	0.523	6	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Cl)(H){2|C<4>,4|H<1>}	Cl(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Cl)	107.4925	0.006	2	107.4925	0.000	2	107.4089	0.358	20	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(Cl)(H){1|H<1>,1|O<1>,2|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	106.8490	0.757	2	106.8490	0.572	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(Cl)(H){2|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.5440	0.000	1	107.5440	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.9815	0.131	2	108.9815	0.017	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.8540	0.000	1	107.6085	0.121	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H){1|N<3>,2|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.3630	0.000	1	107.6085	0.121	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.5960	0.000	1	108.5960	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HO)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HO)(C[6]C[6]HO)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.9070	0.000	1	108.9070	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HO)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5,6]HO)2(Cl)(H){1|O<2>,2|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.8010	0.000	1	107.8010	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(Cl)(H){1|H<1>,3|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.6300	0.000	1	107.6300	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Cl)(H){2|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.3880	0.137	2	107.3880	0.019	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.8267	0.118	3	108.3902	0.275	6	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,4|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.9537	0.321	3	108.3902	0.275	6	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]ClH)(C[6]O[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]ClH)(C[6]O[6]CC)(Cl)(H){2|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	106.3890	0.000	1	106.3890	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.5520	0.000	1	107.5520	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H){1|C<3>,1|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.7246	0.176	7	108.0500	3.160	15	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H){1|C<3>,1|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.2400	0.031	2	108.0500	3.160	15	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.4857	0.235	3	108.0500	3.160	15	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Cl)(H){1|O<2>,4|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	105.9137	3.635	3	108.0500	3.160	15	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]N[5,6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]N[5,6]HH)(Cl)(H){4|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.2100	0.351	2	109.2100	0.123	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Cl)(H){1|Cl<1>,1|C<3>,1|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.1790	0.000	1	108.5434	0.115	7	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Cl)(H){2|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.6042	0.328	6	108.5434	0.115	7	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]ClH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]ClH)(C[6]C[6]HH)(Cl)(H){2|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.2910	0.000	1	109.2910	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]ClH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]ClH)(C[6]C[6]HO)(Cl)(H){2|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.5310	0.000	1	109.5310	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Cl)(H){2|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.8060	0.000	1	108.8060	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6,6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]HO)(C[6]C[6,6]HO)(Cl)(H){2|C<3>,2|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.9520	0.000	1	107.9520	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Cl)(H){2|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.7705	0.045	2	108.7705	0.002	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(Cl)(H){1|N<2>,2|H<1>,3|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	106.3270	0.000	1	106.3270	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.3160	0.000	1	107.5280	0.098	5	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H){1|Cl<1>,1|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.0350	0.000	1	107.5280	0.098	5	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H){2|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.4297	0.177	3	107.5280	0.098	5	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|N<3>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.4120	0.000	1	108.5503	1.055	4	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.4185	0.059	2	108.5503	1.055	4	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,4|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.9520	0.000	1	108.5503	1.055	4	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(Cl)(H){1|C<4>,1|O<1>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.3550	0.000	1	108.2703	0.033	3	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(Cl)(H){1|C<4>,4|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.2280	0.236	2	108.2703	0.033	3	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Cl)(H){1|Cl<1>,1|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	106.9570	0.000	1	106.9570	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(Cl)(H){1|C<3>,1|O<2>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.0310	0.000	1	108.0310	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Cl)(H){1|C<4>,4|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.0650	0.000	1	108.0650	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Cl)(H){2|C<4>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	104.8150	0.000	1	104.8150	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.6520	0.000	1	108.6520	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]HN)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)(C[6]O[6]HN)(Cl)(H){1|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.0260	0.000	1	109.0260	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)2(Cl)(H){1|C<3>,1|N<3>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.7440	0.333	3	107.9886	2.024	10	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)2(Cl)(H){1|C<3>,1|O<2>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.6290	0.000	1	107.9886	2.024	10	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)2(Cl)(H){1|C<4>,4|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	105.8560	0.000	1	107.9886	2.024	10	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HH)2(Cl)(H){1|N<3>,4|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.8338	1.673	5	107.9886	2.024	10	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Cl)(H){1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.6535	0.532	6	108.6029	0.254	7	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Cl)(H){1|C<4>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.2990	0.000	1	108.6029	0.254	7	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]HN)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)(C[6]O[6]HN)(Cl)(H){1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.0146	0.321	8	109.0146	0.103	8	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)2(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]HO)2(Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.5110	0.000	1	108.5110	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]SeH)(C[6]C[6]HO)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6]SeH)(C[6]C[6]HO)(Cl)(H){1|C<4>,1|O<2>,3|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.6450	0.000	1	108.6450	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(Cl)(H){1|C<4>,1|H<1>,1|N<3>,1|W<7>,2|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	107.4320	0.000	1	107.4320	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Cl)(H){1|C<4>,2|C<3>,2|H<1>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.4940	0.000	1	109.4940	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(Cl)(H){3|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.9280	0.249	2	108.9280	0.062	2	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Cl)(H){2|Cl<1>,1|C<3>,1|C<4>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	108.8010	0.000	1	108.8010	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	951	0:SP3_SP-NON_SP-NON	C[6]	Cl	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]ClH)(C[6]C[6]ClH)(Cl)(H)	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	C[6](C[6]N[5,6]ClH)(C[6]C[6]ClH)(Cl)(H){3|C<3>}	Cl(C[6]C[6]2H)	H(C[6]C[6]2Cl)	109.2670	0.000	1	109.2670	0.000	1	108.2453	1.205	103	108.0208	2.065	139	108.0886	1.837	185	108.1025	1.779	194
466	790	952	0:SP3_SP-NON_SP3	C[6]	Cl	S	4:3:4:1:	4:	4:3:1:1:	C[6,6]-4:C[6]-3:S-4:Cl-1:	C[6]-4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl)	Cl(C[6]C[6,6]C[6]S)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	Cl(C[6]C[6,6]C[6]S)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	107.6920	0.000	1	107.6920	0.000	1	107.6920	0.000	1	107.6920	0.000	1	107.6920	0.000	1	107.6920	0.000	1
466	790	961	0:SP3_SP-NON_SP3	C[6]	Cl	S[6]	3:4:1:1:	4:	3:4:1:1:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6]-4:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	Cl(C[6]C[6]S[6]Cl)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	Cl(C[6]C[6]S[6]Cl)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	109.5782	1.077	4	109.5782	1.160	4	109.5782	1.160	4	110.0367	1.038	10	110.0367	1.038	10	110.0367	1.038	10
466	790	961	0:SP3_SP-NON_SP3	C[6]	Cl	S[6]	3:4:1:1:	4:	3:4:1:1:	C[6]-3:S[6]-4:Cl-1:H-1:	C[6]-4:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	Cl(C[6]C[6]S[6]H)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	Cl(C[6]C[6]S[6]H)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2{1|N<2>,2|C<3>}	110.3423	0.944	6	110.3423	0.892	6	110.3423	0.892	6	110.0367	1.038	10	110.0367	1.038	10	110.0367	1.038	10
466	790	983	0:SP3_SP-NON_SP1	C[6,6]	Cl	C	4:4:2:1:	4:	4:1:	C[3x6]-4:C[6,6]-4:C-2:Cl-1:	C[6,6]-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CN)(Cl)	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CN)(Cl){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	105.4800	0.000	1	105.4800	0.000	1	106.9314	1.368	11	106.9314	1.368	11	106.9314	1.368	11	106.8977	1.068	14
466	790	983	0:SP3_SP-NON_SP1	C[6,6]	Cl	C	4:4:2:1:	4:	4:1:	C[3x6]-4:C[6,6]-4:C-2:Cl-1:	C[6,6]-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(CN)(Cl)	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(CN)(Cl){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	107.4131	0.381	9	107.4131	0.145	9	106.9314	1.368	11	106.9314	1.368	11	106.9314	1.368	11	106.8977	1.068	14
466	790	983	0:SP3_SP-NON_SP1	C[6,6]	Cl	C	4:4:2:1:	4:	4:1:	C[3x6]-4:C[6,6]-4:C-2:Cl-1:	C[6,6]-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CN)(Cl)	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(CN)(Cl){1|C<4>,2|C<3>,2|H<1>}	Cl(C[6,6]C[3x6]C[6,6]C)	C(C[6,6]C[3x6]C[6,6]Cl)(N)	104.0470	0.000	1	104.0470	0.000	1	106.9314	1.368	11	106.9314	1.368	11	106.9314	1.368	11	106.8977	1.068	14
466	790	983	0:SP3_SP-NON_SP1	C[6]	Cl	C	4:3:2:1:	4:	4:1:	C[6]-4:C[6]-3:C-2:Cl-1:	C[6]-4:	C[6]-4:N-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)(Cl){4|C<3>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(N)	106.6160	0.081	2	106.6160	0.006	2	106.6160	0.006	2	106.6160	0.006	2	106.7743	0.078	3	106.8977	1.068	14
466	790	983	0:SP3_SP-NON_SP1	C[6]	Cl	C	4:4:2:1:	4:	4:1:	C[6]-4:C[6]-4:C-2:Cl-1:	C[6]-4:	C[6]-4:N-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]NO)(CN)(Cl)	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(N)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]NO)(CN)(Cl){4|C<3>}	Cl(C[6]C[6]2C)	C(C[6]C[6]2Cl)(N)	107.0910	0.000	1	107.0910	0.000	1	107.0910	0.000	1	107.0910	0.000	1	106.7743	0.078	3	106.8977	1.068	14
466	811	951	0:SP3_SP-NON_SP3	C[6,6]	B[6,6,6a]	H	4:4:1:1:	3:3:4:3:	4:	B[6,6,6a]-4:C[6,6]-4:H-1:H-1:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C[6a]H)(H)2	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2)	H(C[6,6]B[6,6,6a]C[6,6]H)	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]C[6a]H)(H)2{2|N<3>,7|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,4|H<1>,6|C<3>}	H(C[6,6]B[6,6,6a]C[6,6]H)	108.7440	0.055	2	108.7440	0.003	2	108.7440	0.003	2	108.7822	0.002	6	108.0785	1.124	11	108.0785	1.124	11
466	811	951	0:SP3_SP-NON_SP3	C[6,6]	B[6,6,6a]	H	4:4:1:1:	3:3:4:3:	4:	B[6,6,6a]-4:C[6,6]-4:H-1:H-1:	N[5,6,6a]-3:N[5,6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](B[6,6,6a]N[5,6,6a]2C[6a])(C[6,6]B[6,6,6a]C[6a]H)(H)2	B[6,6,6a](N[5,6,6a]C[5,6,6a]C[5])2(C[6,6]C[6,6]HH)(C[6a]C[6a]2)	H(C[6,6]B[6,6,6a]C[6,6]H)	C[6,6](B[6,6,6a]N[5,6,6a]2C[6a])(C[6,6]B[6,6,6a]C[6a]H)(H)2{2|C<4>,7|C<3>}	B[6,6,6a](N[5,6,6a]C[5,6,6a]C[5])2(C[6,6]C[6,6]HH)(C[6a]C[6a]2){1|B<4>,2|O<2>,3|C<3>,3|H<1>,6|C<4>}	H(C[6,6]B[6,6,6a]C[6,6]H)	108.8012	0.024	4	108.8012	0.001	4	108.8012	0.001	4	108.7822	0.002	6	108.0785	1.124	11	108.0785	1.124	11
466	811	951	0:SP3_SP-NON_SP3	C[6,6]	B[6,6,6a]	H	4:4:3:1:	3:3:4:3:	4:	B[6,6,6a]-4:C[6,6]-4:C[6a]-3:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](B[6,6,6a]C[5,6,6a]2C[6a])(C[6,6]B[6,6,6a]HH)(C[6a]C[6a]2)(H)	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	H(C[6,6]B[6,6,6a]C[6,6]C[6a])	C[6,6](B[6,6,6a]C[5,6,6a]2C[6a])(C[6,6]B[6,6,6a]HH)(C[6a]C[6a]2)(H){2|H<1>,2|N<3>,2|O<2>,5|C<3>}	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,4|C<3>,4|C<4>,4|H<1>}	H(C[6,6]B[6,6,6a]C[6,6]C[6a])	106.6630	0.057	2	106.6630	0.003	2	106.6630	0.003	2	106.4640	0.120	3	108.0785	1.124	11	108.0785	1.124	11
466	811	951	0:SP3_SP-NON_SP3	C[6,6]	B[6,6,6a]	H	4:4:3:1:	3:3:4:3:	4:	B[6,6,6a]-4:C[6,6]-4:C[6a]-3:H-1:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]HH)(C[6a]C[6a]2)(H)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	H(C[6,6]B[6,6,6a]C[6,6]C[6a])	C[6,6](B[6,6,6a]C[5a,6,6a]N[5a,6,6a]C[6a])(C[6,6]B[6,6,6a]HH)(C[6a]C[6a]2)(H){2|H<1>,2|N<3>,7|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,5|H<1>,7|C<3>}	H(C[6,6]B[6,6,6a]C[6,6]C[6a])	106.0660	0.000	1	106.0660	0.000	1	106.0660	0.000	1	106.4640	0.120	3	108.0785	1.124	11	108.0785	1.124	11
466	811	951	0:SP3_SP-NON_SP3	C[6,6]	B[6,6,6a]	H	4:4:4:1:	3:3:4:4:	4:	B[6,6,6a]-4:C[6]-4:C[6]-4:H-1:	N[6a,6a]-3:C[6a]-3:C[6,6]-4:C[6,6]-4:	C[6,6]-4:	C[6,6](B[6,6,6a]N[6a,6a]C[6,6]C[6a])(C[6]C[6]HH)2(H)	B[6,6,6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(C[6,6]C[6]2H)2	H(C[6,6]B[6,6,6a]C[6]2)	C[6,6](B[6,6,6a]N[6a,6a]C[6,6]C[6a])(C[6]C[6]HH)2(H){2|C<4>,4|C<3>,5|H<1>}	B[6,6,6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(C[6,6]C[6]2H)2{2|C<4>,4|C<3>,9|H<1>}	H(C[6,6]B[6,6,6a]C[6]2)	108.3895	0.037	2	108.3895	0.001	2	108.3895	0.001	2	108.3895	0.001	2	108.0785	1.124	11	108.0785	1.124	11
466	813	813	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[5a,6]	3:3:1:1:	3:4:3:	3:4:3:	N[5a,6]-3:N[5a,6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6](N[5a,6]C[5a,6]C[5a])2(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H)	C[6](N[5a,6]C[5a,6]C[5a])2(H)2{2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	109.3135	0.292	2	109.3135	0.085	2	109.3135	0.085	2	109.3135	0.085	2	109.3135	0.085	2	109.3135	0.085	2
466	813	818	6:SP3_SP2_SP2	C[6]	N[5a,6]	C[5,6]	3:3:3:1:	3:4:3:	4:3:4:	N[5a,6]-3:C[5,6]-3:C[6a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:C[5,6]-3:C[5]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	C[5,6](C[6]N[5a,6]C[6a]H)(C[5,6]C[5,6]C[5])(C[5]O[5]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	C[5,6](C[6]N[5a,6]C[6a]H)(C[5,6]C[5,6]C[5])(C[5]O[5]HH){1|N<3>,2|H<1>,5|C<3>}	104.6060	0.000	1	104.6060	0.000	1	104.6060	0.000	1	104.6060	0.000	1	104.6060	0.000	1	104.6060	0.000	1
466	813	818	6:SP3_SP2_SP3	C[3x6]	N[5a,6,6]	C[5,6,6]	3:3:4:4:	4:3:3:	4:3:4:	N[5a,6,6]-3:C[5,6,6]-3:C[6,6]-4:C-4:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:C[5,6,6]-3:C[5]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CC)(CH3)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CC)(CH3){1|C<3>,1|O<1>,2|C<4>,2|N<3>,4|H<1>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,4|C<4>}	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<3>,2|H<1>,3|C<4>}	105.4190	0.000	1	105.4190	0.000	1	104.9020	0.535	2	104.9020	0.535	2	104.9020	0.535	2	104.6717	0.426	3
466	813	818	6:SP3_SP2_SP3	C[3x6]	N[5a,6,6]	C[5,6,6]	3:3:4:4:	4:3:3:	4:3:4:	N[5a,6,6]-3:C[5,6,6]-3:C[6,6]-4:C-4:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:C[5,6,6]-3:C[5]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]HH)(CH3)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH)	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]HH)(CH3){1|O<1>,2|C<3>,2|H<1>,2|N<3>,3|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH){1|C<3>,1|N<3>,1|S<4>,2|C<4>,4|H<1>}	104.3850	0.000	1	104.3850	0.000	1	104.9020	0.535	2	104.9020	0.535	2	104.9020	0.535	2	104.6717	0.426	3
466	813	818	6:SP3_SP2_SP3	C[6]	N[5a,6]	C[5,6]	3:3:3:1:	3:4:3:	4:3:4:	N[5a,6]-3:C[5,6]-3:C[6a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:C[5,6]-3:C[5]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	C[5,6](C[6]N[5a,6]C[6a]H)(C[5,6]C[5,6]C[5])(C[5]O[5]HH)	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	C[5,6](C[6]N[5a,6]C[6a]H)(C[5,6]C[5,6]C[5])(C[5]O[5]HH){1|N<3>,2|H<1>,5|C<3>}	104.2110	0.000	1	104.2110	0.000	1	104.2110	0.000	1	104.2110	0.000	1	104.2110	0.000	1	104.6717	0.426	3
466	813	830	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	F	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:F-1:F-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]FF)(F)2	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]FF)	F(C[6]N[5a,6]C[6]F)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]FF)(F)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,1|O<2>,2|C<4>,2|F<1>}	F(C[6]N[5a,6]C[6]F)	110.0275	1.085	2	110.0275	1.178	2	110.1665	0.470	8	110.0990	0.734	10	110.0990	0.734	10	110.0990	0.734	10
466	813	830	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	F	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:F-1:F-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FF)(F)2	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF)	F(C[6]N[5a,6]C[6]F)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FF)(F)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,1|O<2>,2|C<4>,2|F<1>}	F(C[6]N[5a,6]C[6]F)	109.6770	0.537	2	110.2128	0.412	6	110.1665	0.470	8	110.0990	0.734	10	110.0990	0.734	10	110.0990	0.734	10
466	813	830	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	F	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:F-1:F-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FF)(F)2	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF)	F(C[6]N[5a,6]C[6]F)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FF)(F)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]FF){1|H<1>,2|C<3>,2|F<1>}	F(C[6]N[5a,6]C[6]F)	110.4808	0.551	4	110.2128	0.412	6	110.1665	0.470	8	110.0990	0.734	10	110.0990	0.734	10	110.0990	0.734	10
466	813	830	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	F	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:F-1:F-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]FF)(F)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]FF)	F(C[6]N[5a,6]C[6]F)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]FF)(F)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]FF){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	F(C[6]N[5a,6]C[6]F)	109.8290	1.769	2	109.8290	3.130	2	109.8290	3.130	2	110.0990	0.734	10	110.0990	0.734	10	110.0990	0.734	10
466	813	856	0:SP3_SP2_SP2	C[6]	N[5a]	N[6]	3:3:3:1:	3:4:3:	4:3:3:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:C[6]-3:C-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]C)(H){3|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|C<4>,1|H<1>,6|C<3>}	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]H)(COO){1|H<1>,4|C<3>}	110.2240	0.932	2	110.2240	0.869	2	110.2240	0.869	2	110.2240	0.869	2	110.2240	0.869	2	110.2240	0.869	2
466	813	856	0:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6]	3:4:3:1:	3:3:4:	4:4:4:	N[5a,6]-3:C[3x6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:C-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	N[6](C[6,6]N[5a,6]C[3x6]H)(C[6]C[6]HH)(CH3)	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|C<3>,3|H<1>,6|C<4>}	N[6](C[6,6]N[5a,6]C[3x6]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	114.1460	0.000	1	114.0065	0.039	2	114.0065	0.039	2	114.0065	0.039	2	113.7713	1.486	7	113.4618	3.588	9
466	813	856	0:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6]	3:4:3:1:	3:3:4:	4:4:4:	N[5a,6]-3:C[3x6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:C-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	N[6](C[6,6]N[5a,6]C[3x6]H)(C[6]C[6]HH)(CH3)	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|H<1>,3|C<3>,6|C<4>}	N[6](C[6,6]N[5a,6]C[3x6]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	113.8670	0.000	1	114.0065	0.039	2	114.0065	0.039	2	114.0065	0.039	2	113.7713	1.486	7	113.4618	3.588	9
466	813	856	0:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	N[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:C[6]-4:C-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(CH3)	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){2|C<3>,4|H<1>,5|C<4>}	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	114.6277	0.890	3	114.6277	0.792	3	114.6277	0.792	3	113.6772	2.180	5	113.7713	1.486	7	113.4618	3.588	9
466	813	856	0:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6]	3:4:3:1:	3:4:3:	4:4:4:	N[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:C[6]-4:S-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H){2|C<4>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){1|S<4>,3|C<3>,3|H<1>,4|C<4>}	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	112.2515	0.602	2	112.2515	0.362	2	112.2515	0.362	2	113.6772	2.180	5	113.7713	1.486	7	113.4618	3.588	9
466	813	856	0:SP3_SP2_SP3	C[6]	N[5a]	N[6]	3:3:3:1:	3:4:3:	4:4:3:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:C[6]-4:N-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H){1|C<4>,4|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS){2|H<1>,4|C<3>}	115.2740	0.000	1	115.2740	0.000	1	115.2740	0.000	1	115.2740	0.000	1	112.3785	16.768	2	113.4618	3.588	9
466	813	856	0:SP3_SP2_SP3	C[6]	N[5a]	N[6]	3:3:3:1:	4:3:2:	4:4:4:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:C[5]-4:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(N[6]C[5]C[6])(H)	N[5a](C[6]C[6,6a]N[6]H)(C[5a]N[5a]C[6])(N[5a]N[5a])	N[6](C[6]C[6,6a]N[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(N[6]C[5]C[6])(H){2|C<4>,2|N<2>,4|C<3>,4|H<1>}	N[5a](C[6]C[6,6a]N[6]H)(C[5a]N[5a]C[6])(N[5a]N[5a]){1|H<1>,2|C<3>,4|C<4>}	N[6](C[6]C[6,6a]N[5a]H)(C[5]C[5,6a]2H)(C[6]C[6]HH){1|N<2>,2|H<1>,7|C<3>}	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	112.3785	16.768	2	113.4618	3.588	9
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[5a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(H){1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H){1|S<2>,2|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[5a]H)(H){1|H<1>,1|S<2>,5|C<3>}	108.5325	1.211	2	108.5325	1.467	2	108.5325	1.467	2	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,7|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	107.6290	0.000	1	107.6290	0.000	1	107.6290	0.000	1	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,2|N<2>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	108.4770	0.000	1	107.5970	0.692	5	107.5970	0.692	5	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|F<1>,1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	107.8720	0.000	1	107.5970	0.692	5	107.5970	0.692	5	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	106.8470	0.000	1	107.5970	0.692	5	107.5970	0.692	5	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	107.3945	1.129	2	107.5970	0.692	5	107.5970	0.692	5	107.8349	0.791	8	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:4:2:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(N[5a]C[5a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(N[5a]C[5a]){3|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,1|N<2>,5|C<3>}	106.4730	0.000	1	106.4730	0.000	1	106.4730	0.000	1	106.4730	0.000	1	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:4:	3:3:4:	3:4:1:	N[5a,6]-3:C[6a]-3:N[6]-3:C-4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(CH3)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]C)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(CH3){1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]C){1|N<2>,2|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H){1|H<1>,1|N<2>,5|C<3>}	106.0480	0.000	1	106.0480	0.000	1	106.0480	0.000	1	107.2475	2.878	2	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:3:4:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:C-4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CF3)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CF3){2|H<1>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C){1|C<4>,2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H){1|H<1>,6|C<3>}	108.4470	0.000	1	108.4470	0.000	1	108.4470	0.000	1	107.2475	2.878	2	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:4:4:	3:2:4:	3:4:1:	N[5a,6]-3:N[6]-3:C-4:C-4:	C[5a,6]-3:N[5a]-2:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]N[6]CC)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H)	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2{4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]N[6]CC){1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H){1|H<1>,1|N<2>,3|C<3>}	105.2710	0.000	1	105.2710	0.000	1	105.2710	0.000	1	105.2710	0.000	1	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:4:4:	3:4:2:	4:3:1:	N[5a,6]-3:N[6]-3:C-4:C-4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:C[6]-3:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CH3)2	N[5a,6](C[5a,6]N[5a]N[6])(C[6]N[6]CC)(N[5a]C[5a])	N[6](C[6]N[5a,6]CC)(C[6]N[6]N)(H)	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CH3)2{1|C<3>,1|N<3>,2|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]N[6]CC)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[6](C[6]N[5a,6]CC)(C[6]N[6]N)(H){1|C<3>,1|N<2>}	103.6210	0.286	2	103.6210	0.082	2	103.6210	0.082	2	103.6210	0.082	2	106.8686	3.081	14	106.8686	3.081	14
466	813	856	6:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6,6]	3:3:4:1:	4:3:2:	4:4:3:	N[5a,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:C[6]-4:N[6]-3:	C[6,6](N[5a,6]C[5a,6]N[5a])(N[6,6]C[6]N[6])(C[6]C[6]HH)(H)	N[5a,6](C[6,6]N[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]C[5a])	N[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6]HH)(N[6]C[6]C)	C[6,6](N[5a,6]C[5a,6]N[5a])(N[6,6]C[6]N[6])(C[6]C[6]HH)(H){2|C<4>,3|C<3>,4|H<1>}	N[5a,6](C[6,6]N[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	N[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6]HH)(N[6]C[6]C){1|C<3>,1|C<4>,1|N<2>,6|H<1>}	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6,6]	N[5a,6]	N[6]	3:3:3:4:	4:3:2:	4:3:1:	C[6,6a]-3:N[5a,6]-3:N[6]-3:C[6]-4:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:C[6,6a]-3:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6]C[6]HH)	N[5a,6](C[6,6]C[6,6a]C[6]N[6])(C[5a,6]C[6,6a]C[5a])(N[5a]C[5a])	N[6](C[6,6]C[6,6a]N[5a,6]C[6])(C[6,6a]C[6,6a]C[6a])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6]C[6]HH){1|S<2>,3|H<1>,6|C<3>}	N[5a,6](C[6,6]C[6,6a]C[6]N[6])(C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]){1|C<4>,4|C<3>,5|H<1>}	N[6](C[6,6]C[6,6a]N[5a,6]C[6])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|N<2>,3|H<1>,5|C<3>}	104.7440	0.000	1	104.7440	0.000	1	104.7440	0.000	1	104.7440	0.000	1	104.7440	0.000	1	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(H){1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){1|N<2>,2|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,1|N<2>,5|C<3>}	108.4410	0.000	1	108.4410	0.000	1	108.4410	0.000	1	106.9690	1.149	6	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	108.1430	0.000	1	106.6746	0.787	5	106.6746	0.787	5	106.9690	1.149	6	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	106.2285	0.483	2	106.6746	0.787	5	106.6746	0.787	5	106.9690	1.149	6	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:3:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]H)(H){1|H<1>,6|C<3>}	106.3865	0.439	2	106.6746	0.787	5	106.6746	0.787	5	106.9690	1.149	6	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:3:4:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[6a]-3:C-4:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CF3)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(CF3){2|H<1>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C){1|C<4>,2|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[6a]C)(H){1|H<1>,6|C<3>}	107.9820	0.000	1	107.9820	0.000	1	107.9820	0.000	1	107.9820	0.000	1	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:4:1:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C[5]-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[5]C[5]2Fe)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[5]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[5]C[5]2Fe)(H){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]C[5]H)(H){1|Fe<10>,1|H<1>,2|C<4>,4|C<3>}	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:4:4:	3:2:4:	3:4:1:	N[5a,6]-3:N[6]-3:C-4:C-4:	C[5a,6]-3:N[5a]-2:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]N[6]CC)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H)	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2{4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a])(C[6]N[6]CC){1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H){1|H<1>,1|N<2>,3|C<3>}	105.4110	0.000	1	105.4110	0.000	1	105.4110	0.000	1	105.4110	0.000	1	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:4:4:	3:3:4:	3:4:1:	N[5a,6]-3:N[6]-3:C-4:C-4:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)2	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H)	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)2{1|N<2>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]N[6]CC){1|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H){1|H<1>,4|C<3>}	106.4590	0.647	3	106.4590	0.418	3	106.4590	0.418	3	106.4590	0.418	3	106.5184	1.313	13	106.5443	1.684	15
466	813	856	6:SP3_SP2_SP3	C[6]	N[5a,6]	N[6]	3:3:4:4:	3:4:2:	3:4:1:	N[5a,6]-3:N[6]-3:C-4:C-4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]N[6]CC)(N[5a]N[5a])	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H)	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CH3)2{2|C<3>,2|N<2>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]N[6]CC)(N[5a]N[5a]){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CC)(H){1|H<1>,1|N<2>,3|C<3>}	104.6170	0.000	1	104.6170	0.000	1	104.6170	0.000	1	104.6170	0.000	1	106.5184	1.313	13	106.5443	1.684	15
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:2:1:	3:3:4:	4:1:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(H)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H){1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO){1|H<1>,3|C<3>}	O(C[6]N[5a,6]C[6]H)(H)	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:2:1:	3:3:4:	4:4:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:C-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(CH3)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H){1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	O(C[6]N[5a,6]C[6]H)(CH3)	110.3290	0.000	1	110.3290	0.000	1	110.3290	0.000	1	110.3290	0.000	1	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:2:1:	3:4:3:	4:1:	C[5a,6]-3:N[5a,6]-3:O-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:H-1:	C[6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(OH)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H)	O(C[6]C[5a,6]N[5a,6]H)(H)	C[6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(OH)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H){1|N<2>,1|N<3>,1|O<2>,2|H<1>}	O(C[6]C[5a,6]N[5a,6]H)(H)	109.1580	0.000	1	109.1580	0.000	1	109.1580	0.000	1	109.1580	0.000	1	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:3:2:	3:4:2:	4:1:	C[6,6a]-3:N[5a,6]-3:C[6a]-3:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(OH)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]C[6a]O)(N[5a]C[5a,6a])	O(C[6]C[6,6a]N[5a,6]C[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(OH){1|O<2>,2|H<1>,7|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]C[6a]O)(N[5a]C[5a,6a]){1|O<1>,6|C<3>}	O(C[6]C[6,6a]N[5a,6]C[6a])(H)	108.5360	0.000	1	108.5360	0.000	1	108.5360	0.000	1	108.5360	0.000	1	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:4:2:	3:4:2:	4:1:	C[6,6a]-3:N[5a,6]-3:C-4:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CC[6a]HH)(OH)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a])	O(C[6]C[6,6a]N[5a,6]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CC[6a]HH)(OH){1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a]){1|O<1>,4|C<3>}	O(C[6]C[6,6a]N[5a,6]C)(H)	109.3270	0.000	1	109.3270	0.000	1	109.2573	0.145	3	109.2573	0.145	3	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:4:2:	3:4:2:	4:1:	C[6,6a]-3:N[5a,6]-3:C-4:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CH3)(OH)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a])	O(C[6]C[6,6a]N[5a,6]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CH3)(OH){1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a]){1|N<2>,4|C<3>}	O(C[6]C[6,6a]N[5a,6]C)(H)	108.8460	0.000	1	109.2225	0.284	2	109.2573	0.145	3	109.2573	0.145	3	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:3:4:2:	3:4:2:	4:1:	C[6,6a]-3:N[5a,6]-3:C-4:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CH3)(OH)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a])	O(C[6]C[6,6a]N[5a,6]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(CH3)(OH){1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CO)(N[5a]C[5a,6a]){1|O<1>,4|C<3>}	O(C[6]C[6,6a]N[5a,6]C)(H)	109.5990	0.000	1	109.2225	0.284	2	109.2573	0.145	3	109.2573	0.145	3	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:2:1:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(H)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H){2|C<4>,4|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[6]N[5a,6]C[6]H)(H)	107.4070	0.000	1	109.9608	3.340	4	109.9608	3.340	4	110.0888	4.357	9	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:2:1:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(H)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[6]N[5a,6]C[6]H)(H)	110.8120	0.814	3	109.9608	3.340	4	109.9608	3.340	4	110.0888	4.357	9	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:2:1:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(OH)(H){1|C<4>,1|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO){2|C<4>,3|C<3>,3|H<1>}	O(C[6]N[5a,6]C[6]H)(H)	108.5783	1.614	3	108.5783	2.604	3	108.5783	2.604	3	110.0888	4.357	9	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:2:1:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:O-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(OH)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(OH)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[6]N[5a,6]C[6]H)(H)	112.6105	0.004	2	112.6105	0.000	2	112.6105	0.000	2	110.0888	4.357	9	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:2:1:	3:3:4:	4:4:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:C-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OC)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	O(C[6]N[5a,6]C[6]H)(CCHH)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OC)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[6]N[5a,6]C[6]H)(CCHH)	107.0815	0.059	2	107.0815	0.003	2	107.0815	0.003	2	107.0815	0.003	2	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:3:2:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:C-3:O-2:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO)	O(C[6]N[5a,6]C[6]C)(H)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[6]N[5a,6]C[6]C)(H)	107.2350	0.000	1	107.2350	0.000	1	107.2350	0.000	1	107.2350	0.000	1	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:4:2:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]CH)(CH3)(OH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]CO)	O(C[6]N[5a,6]C[6]C)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]CH)(CH3)(OH){1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]CO){2|H<1>,5|C<3>}	O(C[6]N[5a,6]C[6]C)(H)	105.9030	1.293	3	105.9030	1.672	3	106.5708	2.898	4	106.5708	2.898	4	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:4:2:	3:3:4:	4:1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CH3)(OH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]CO)	O(C[6]N[5a,6]C[6]C)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CH3)(OH){1|N<2>,2|C<3>,3|C<4>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]CO){1|C<4>,2|C<3>,5|H<1>}	O(C[6]N[5a,6]C[6]C)(H)	108.5740	0.000	1	108.5740	0.000	1	106.5708	2.898	4	106.5708	2.898	4	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:4:2:	3:4:2:	4:1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CClHH)(OH)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a])	O(C[6]N[5a,6]C[6]C)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CClHH)(OH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(C[6]N[5a,6]C[6]C)(H)	109.7970	0.000	1	109.7970	0.000	1	110.0575	0.136	2	110.0575	0.136	2	109.0176	4.057	25	109.0176	4.057	25
466	813	893	0:SP3_SP2_SP3	C[6]	N[5a,6]	O	3:4:4:2:	3:4:2:	4:1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CH3)(OH)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a])	O(C[6]N[5a,6]C[6]C)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CH3)(OH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O(C[6]N[5a,6]C[6]C)(H)	110.3180	0.000	1	110.3180	0.000	1	110.0575	0.136	2	110.0575	0.136	2	109.0176	4.057	25	109.0176	4.057	25
466	813	914	6:SP3_SP2_SP2	C[6]	N[5a,6]	N[6]	3:3:2:1:	3:3:4:	4:3:	N[5a,6]-3:C[6a]-3:N[6]-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-3:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H)	N[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H){1|Br<1>,1|H<1>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H){3|H<1>,5|C<3>}	N[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]C){1|H<1>,4|C<3>}	106.8385	0.121	2	106.8385	0.015	2	106.8385	0.015	2	106.8385	0.015	2	106.8385	0.015	2	106.8385	0.015	2
466	813	924	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	Br	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[5,6,6]-4:C[6,6]-3:Br-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]H)(Br)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	Br(C[3x6]N[5a,6,6]C[5,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]H)(Br){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	Br(C[3x6]N[5a,6,6]C[5,6,6]C[6,6])	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1	110.7170	0.000	1
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:3:3:3:	3:3:4:	4:3:1:	N[5a,6]-3:C[6,6a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[5,6,6a]C[6a])(C[6a]C[6a]2)(CCH)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5,6]N[5a])(C[6]C[6,6a]C[6a]C)	C(C[6]C[6,6a]N[5a,6]C[6a])(CCC)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[5,6,6a]C[6a])(C[6a]C[6a]2)(CCH){1|N<2>,1|N<3>,3|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5,6]N[5a])(C[6]C[6,6a]C[6a]C){1|C<4>,1|H<1>,6|C<3>}	C(C[6]C[6,6a]N[5a,6]C[6a])(CCC)(H)	108.8590	0.000	1	108.8590	0.000	1	108.8590	0.000	1	108.8590	0.000	1	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	114.3480	0.000	1	114.3480	0.000	1	113.4369	2.675	7	113.4854	2.312	8	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	110.6820	0.000	1	110.6820	0.000	1	113.4369	2.675	7	113.4854	2.312	8	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	113.0000	0.022	3	113.8056	1.738	5	113.4369	2.675	7	113.4854	2.312	8	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	115.0140	1.444	2	113.8056	1.738	5	113.4369	2.675	7	113.4854	2.312	8	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	113.4854	2.312	8	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(CHH)(H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H){2|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|N<3>,6|H<1>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	110.7490	0.000	1	110.7490	0.000	1	110.7490	0.000	1	111.2350	0.472	2	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:C[6a]-3:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<2>,4|H<1>}	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	111.7210	0.000	1	111.7210	0.000	1	111.7210	0.000	1	111.2350	0.472	2	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]CH)(N[5a]N[5a])	C(C[6]N[5a,6]C[6]H)(CHH)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	110.2037	0.659	3	110.2037	0.434	3	110.9412	1.237	5	110.9412	1.237	5	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	C(C[6]N[5a,6]C[6]H)(CHH)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|N<2>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	112.0475	0.042	2	112.0475	0.002	2	110.9412	1.237	5	110.9412	1.237	5	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:1:	3:4:3:	4:2:1:	N[5a,6]-3:C[5,6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C)	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|C<3>,2|C<4>,4|H<1>}	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	111.6410	2.865	2	111.6410	8.209	2	111.6410	8.209	2	111.6410	8.209	2	111.9048	4.069	19	111.9048	4.069	19
466	813	930	0:SP3_SP2_SP2	C[6]	N[5a,6]	C	3:4:3:2:	3:3:4:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:O-2:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO)	C(C[6]N[5a,6]C[6]O)(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]CO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]N[5a,6]C[6]O)(OC)(O)	108.9920	0.000	1	108.9920	0.000	1	108.9920	0.000	1	108.9920	0.000	1	111.9048	4.069	19	111.9048	4.069	19
466	813	941	0:SP3_SP2_SP2	C[6]	N[5a,6]	N	3:4:2:1:	3:4:3:	4:4:	N[5a,6]-3:C[5,6]-4:N-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:S-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]N[5,6]C[5]N)(NS)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br)	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]N[5,6]C[5]N)(NS)(H){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1	111.7730	0.000	1
466	813	951	0:SP3_SP-NON_SP2	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]C)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]C)(H){1|C<2>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	111.5240	0.000	1	111.5240	0.000	1	111.7143	0.076	3	111.7143	0.076	3	111.7143	0.076	3	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]C[3]H)(C[6,6]C[6,6]H)(H){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	111.5880	0.000	1	111.5880	0.000	1	111.7143	0.076	3	111.7143	0.076	3	111.7143	0.076	3	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	112.0310	0.000	1	112.0310	0.000	1	111.7143	0.076	3	111.7143	0.076	3	111.7143	0.076	3	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:3:3:1:	4:3:3:	4:	C[6,6a]-3:N[5a,6]-3:C[6,6]-3:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2)(H)	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	H(C[6,6]C[6,6a]N[5a,6]C[6,6])	C[6,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(C[6,6]C[6,6a]N[5a,6]C[6,6])	108.2310	0.000	1	108.2310	0.000	1	108.2310	0.000	1	108.2310	0.000	1	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:3:4:1:	4:3:2:	4:	N[5a,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6]N[5a])(N[6,6]C[6]N[6])(C[6]C[6]HH)(H)	N[5a,6](C[6,6]N[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]C[5a])	H(C[6,6]N[5a,6]N[6,6]C[6])	C[6,6](N[5a,6]C[5a,6]N[5a])(N[6,6]C[6]N[6])(C[6]C[6]HH)(H){2|C<4>,3|C<3>,4|H<1>}	N[5a,6](C[6,6]N[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	H(C[6,6]N[5a,6]N[6,6]C[6])	108.3680	0.000	1	108.3680	0.000	1	108.3680	0.000	1	108.3680	0.000	1	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:3:4:1:	4:3:3:	4:	C[5a,6]-3:N[5a,6]-3:C[6,6]-4:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]HH)(H)	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	H(C[6,6]C[5a,6]N[5a,6]C[6,6])	C[6,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]HH)(H){1|C<4>,2|H<1>,6|C<3>}	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	H(C[6,6]C[5a,6]N[5a,6]C[6,6])	110.4900	0.000	1	110.4900	0.000	1	110.4900	0.000	1	110.4900	0.000	1	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:2:1:	4:3:2:	4:	N[5a,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	N[5a,6](C[6,6]C[6,6]O[6]H)(C[5a,6]C[5a]C[6])(N[5a]N[5a])	H(C[6,6]N[5a,6]C[6,6]O[6])	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|C<4>}	N[5a,6](C[6,6]C[6,6]O[6]H)(C[5a,6]C[5a]C[6])(N[5a]N[5a]){1|O<2>,2|C<4>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]O[6])	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	110.0310	0.000	1	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[3x6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	H(C[6,6]N[5a,6]C[3x6]N[6])	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|C<3>,3|H<1>,6|C<4>}	H(C[6,6]N[5a,6]C[3x6]N[6])	108.8080	0.000	1	108.7740	0.002	2	108.7740	0.002	2	108.7740	0.002	2	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[3x6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H)	H(C[6,6]N[5a,6]C[3x6]N[6])	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[3x6]C[3x6]C[6]H)(N[6]C[6]C)(H){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6,6]C[3x6]N[6]H){2|H<1>,3|C<3>,6|C<4>}	H(C[6,6]N[5a,6]C[3x6]N[6])	108.7400	0.000	1	108.7740	0.002	2	108.7740	0.002	2	108.7740	0.002	2	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:3:1:	3:4:3:	4:	N[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	H(C[6,6]N[5a,6]C[6,6]N[6])	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H){2|C<4>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){1|S<4>,3|C<3>,3|H<1>,4|C<4>}	H(C[6,6]N[5a,6]C[6,6]N[6])	109.3355	0.299	2	109.3355	0.089	2	108.8870	0.197	5	108.8870	0.197	5	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:3:1:	3:4:3:	4:	N[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6])	H(C[6,6]N[5a,6]C[6,6]N[6])	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[6,6]N[6]H)(C[5a,6]C[5a]C[6]){2|C<3>,4|H<1>,5|C<4>}	H(C[6,6]N[5a,6]C[6,6]N[6])	108.5880	0.117	3	108.5880	0.014	3	108.8870	0.197	5	108.8870	0.197	5	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:4:1:	3:4:3:	4:	N[5a,6]-3:C[3x6]-4:C[6]-4:H-1:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:	C[6,6](N[5a,6]C[5,5a]C[5a,6])(C[3x6]C[6,6]C[6]O[6])(C[6]C[6]HH)(H)	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6])	H(C[6,6]N[5a,6]C[3x6]C[6])	C[6,6](N[5a,6]C[5,5a]C[5a,6])(C[3x6]C[6,6]C[6]O[6])(C[6]C[6]HH)(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>,3|C<4>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	H(C[6,6]N[5a,6]C[3x6]C[6])	107.7910	0.000	1	107.7910	0.000	1	107.7910	0.000	1	107.9953	0.046	3	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:4:1:	3:4:3:	4:	N[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[6,6]-4:	C[6,6](N[5a,6]C[5,5a]C[5a,6])(C[6,6]C[6]2O)(C[6]C[6]HH)(H)	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]C[5,5a]C[5a,6])(C[6,6]C[6]2O)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	108.2190	0.000	1	108.2190	0.000	1	108.2190	0.000	1	107.9953	0.046	3	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:4:1:	3:4:3:	4:	N[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	C[6,6]-4:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5a,6]C[6]O)(C[6]C[6]HH)(H)	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O)	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5a,6]C[6]O)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	107.9760	0.000	1	107.9760	0.000	1	107.9760	0.000	1	107.9953	0.046	3	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a,6]	H	3:4:4:1:	4:3:2:	4:	N[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H)	N[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]N[5a])	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])(N[5a]N[5a]){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	108.8900	0.000	1	108.8900	0.000	1	108.8900	0.000	1	108.8900	0.000	1	108.7986	0.554	15	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6,6]	N[5a]	H	4:4:3:1:	4:3:3:	4:	C[6,6]-4:C[3x6]-4:N[5a]-3:H-1:	C[6,6]-4:C[5a]-3:C[5a]-3:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]N[5a]H)(C[3x6]C[6,6,6a]2H)(N[5a]C[5a]2)(H)	N[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[6,6]C[3x6]C[6,6]N[5a])	C[6,6](C[6,6]C[3x6]N[5a]H)(C[3x6]C[6,6,6a]2H)(N[5a]C[5a]2)(H){1|N<2>,3|H<1>,7|C<3>}	N[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[6,6]C[3x6]C[6,6]N[5a])	104.5340	1.379	2	104.5340	1.901	2	104.5340	1.901	2	104.5340	1.901	2	104.5340	1.901	2	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:2:4:1:	3:3:4:	4:	N[5a,6]-3:O[6]-2:C[6]-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(O[6]C[6,6a])(C[6]C[6]2H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O[6]H)	H(C[6]N[5a,6]C[6]O[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(O[6]C[6,6a])(C[6]C[6]2H)(H){2|C<4>,4|H<1>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]O[6]H){2|C<4>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]O[6])	108.0890	0.000	1	108.0890	0.000	1	108.0890	0.000	1	108.0890	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5a,6]-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH)	H(C[6]C[6,6a]N[5a,6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2{1|H<1>,1|N<3>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH){1|H<1>,1|N<3>,5|C<3>}	H(C[6]C[6,6a]N[5a,6]H)	109.4933	0.071	6	109.4933	0.005	6	109.4297	0.018	8	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5a,6]-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6,6a]HH)	H(C[6]C[6,6a]N[5a,6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2{1|H<1>,1|S<2>,2|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(C[6]C[6,6a]HH){4|C<3>}	H(C[6]C[6,6a]N[5a,6]H)	109.2390	0.025	2	109.2390	0.001	2	109.4297	0.018	8	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6,6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)	H(C[6]C[6,6a]N[5a,6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(H)2{1|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH){2|H<1>,5|C<3>}	H(C[6]C[6,6a]N[5a,6]H)	109.7300	0.076	4	109.7300	0.006	4	108.4400	4.522	6	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6,6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]O[6])(C[6]C[6,6a]HH)	H(C[6]C[6,6a]N[5a,6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(H)2{1|H<1>,1|O<2>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]O[6])(C[6]C[6,6a]HH){2|H<1>,4|C<3>}	H(C[6]C[6,6a]N[5a,6]H)	105.8600	1.619	2	105.8600	2.622	2	108.4400	4.522	6	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6]C[6]H)(H)2	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6]C[6]H)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH){1|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	109.9010	0.052	2	109.9010	0.003	2	109.9010	0.003	2	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5,6]C)(H)2	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5,6]C)(H)2{1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,2|N<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	108.7175	0.012	2	108.7175	0.000	2	109.0292	0.070	6	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]O)(H)2	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[6]N[5a,6]C[6]H)	109.1850	0.142	4	109.1850	0.020	4	109.0292	0.070	6	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]Br)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]Br)(H)2{1|C<4>,1|I<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6]H)	109.6010	0.000	1	109.6010	0.000	1	109.4326	0.011	7	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.3830	0.008	2	109.3575	0.002	4	109.4326	0.011	7	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.3810	0.000	1	109.3575	0.002	4	109.4326	0.011	7	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,3|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.2830	0.000	1	109.3575	0.002	4	109.4326	0.011	7	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]I)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]I)(H)2{1|C<4>,1|I<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|H<1>,1|I<1>,5|C<3>}	H(C[6]N[5a,6]C[6]H)	109.4985	0.021	2	109.4985	0.000	2	109.4326	0.011	7	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|O<1>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	109.5565	0.074	2	109.5565	0.006	2	109.5503	0.003	3	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(H)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.5380	0.000	1	109.5380	0.000	1	109.5503	0.003	3	109.2104	0.934	32	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(H)2	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(H)2{1|N<3>,3|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a]){1|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.8685	0.016	2	109.8685	0.000	2	110.2340	3.022	4	110.2340	3.022	4	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H)2	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(H)2{1|H<1>,1|N<3>,2|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,1|N<3>,1|O<1>}	H(C[6]N[5a,6]C[6]H)	110.5995	2.921	2	110.5995	8.533	2	110.2340	3.022	4	110.2340	3.022	4	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5a,6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(C[5a]C[5a]H)	H(C[6]C[6,6a]N[5a,6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[5a])(H)2{1|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(C[6]C[6,6a]N[5a,6]H)	108.9040	0.007	2	108.9040	0.000	2	108.9040	0.000	2	109.6112	0.163	9	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:1:1:	3:4:3:	4:	N[5a,6]-3:N[5a,6]-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])2(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H)	H(C[6]N[5a,6]2H)	C[6](N[5a,6]C[5a,6]C[5a])2(H)2{2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]HH)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]2H)	109.8133	0.053	7	109.8133	0.003	7	109.8133	0.003	7	109.6112	0.163	9	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]H)(OH)(H){1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HO){1|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]O)	108.2690	0.000	1	108.2690	0.000	1	108.2690	0.000	1	107.9942	0.164	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:O-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(OC)(H){1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]O)	108.2890	0.000	1	108.2890	0.000	1	108.2890	0.000	1	107.9942	0.164	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:N[6]-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H){1|Br<1>,1|H<1>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6a]N[6]H){3|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.1925	0.233	2	108.1925	0.054	2	108.1925	0.054	2	107.9942	0.164	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6a])(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H)	H(C[6]N[5a,6]C[6a]O[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6a])(H){1|H<1>,1|O<2>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]O[6])	107.3430	0.000	1	107.5110	0.056	2	107.5110	0.056	2	107.9942	0.164	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6a])(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H)	H(C[6]N[5a,6]C[6a]O[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6a])(H){2|H<1>,7|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6]H){1|H<1>,7|C<3>}	H(C[6]N[5a,6]C[6a]O[6])	107.6790	0.000	1	107.5110	0.056	2	107.5110	0.056	2	107.9942	0.164	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:2:1:	3:4:3:	4:	C[5a,6]-3:N[5a,6]-3:O-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(OH)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H)	H(C[6]C[5a,6]N[5a,6]O)	C[6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6]C[5a])(OH)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a,6]HO)(C[5a]C[5a]H){1|N<2>,1|N<3>,1|O<2>,2|H<1>}	H(C[6]C[5a,6]N[5a,6]O)	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H)	H(C[6]N[5a,6]C[5a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5a]C[5a]S[5a])(N[6]C[6,6a]H)(H){1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5a]N[6]H){1|S<2>,2|H<1>,5|C<3>}	H(C[6]N[5a,6]C[5a]N[6])	108.4795	0.624	2	108.4795	0.390	2	108.4795	0.390	2	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]C)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]C)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]H){8|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.0075	0.514	2	108.0075	0.264	2	108.0075	0.264	2	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]2)(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]2)(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,2|C<3>,2|H<1>,2|N<2>,2|N<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.2750	0.000	1	108.2750	0.000	1	108.2750	0.000	1	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,2|N<3>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	109.3180	0.000	1	108.9605	0.256	2	108.9605	0.256	2	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.6030	0.000	1	108.9605	0.256	2	108.9605	0.256	2	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(H){1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){1|N<2>,2|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.1270	0.000	1	108.1270	0.000	1	108.1270	0.000	1	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,7|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.0480	0.000	1	108.0480	0.000	1	108.0480	0.000	1	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,2|N<2>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.5330	0.000	1	108.5133	0.224	10	108.5133	0.224	10	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|F<1>,1|H<1>,1|N<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.3250	0.000	1	108.5133	0.224	10	108.5133	0.224	10	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.6010	0.000	1	108.5133	0.224	10	108.5133	0.224	10	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<2>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.6930	0.607	3	108.5133	0.224	10	108.5133	0.224	10	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]N[6]H){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.3988	0.601	4	108.5133	0.224	10	108.5133	0.224	10	108.4462	0.232	19	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){3|H<1>,5|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|I<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.4240	0.000	1	108.4240	0.000	1	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.7710	0.000	1	108.8903	0.091	3	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	109.2340	0.000	1	108.8903	0.091	3	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){2|H<1>,2|N<2>,4|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.6660	0.000	1	108.8903	0.091	3	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.8690	0.310	2	108.8690	0.096	2	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6a]C[6])	108.9850	0.000	1	108.9850	0.000	1	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.4367	0.588	3	108.4367	0.346	3	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]N)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]N)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	107.4340	0.000	1	107.4340	0.000	1	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]N[6]O)(H)	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]N[6]O)(H){1|C<4>,2|C<3>,2|N<2>,3|H<1>}	N[5a,6](C[5a,6]C[6,6]N[5a])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	H(C[6]N[5a,6]C[6a]C[6])	107.6600	0.000	1	107.6600	0.000	1	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]N[6a])(C[6]C[6]C)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]N[6a])(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	107.8710	0.000	1	107.8710	0.000	1	108.4687	0.348	13	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:2:	4:	N[5a,6]-3:N[6]-3:C[6a]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(N[5a]C[5a])	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(N[5a]C[5a]){3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.3370	0.000	1	108.3370	0.000	1	108.3370	0.000	1	108.4908	0.314	15	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-3:C[6a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	H(C[6]N[5a,6]C[5,6]C[6a])	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	H(C[6]N[5a,6]C[5,6]C[6a])	107.7270	0.000	1	107.7270	0.000	1	107.7270	0.000	1	108.4722	0.152	24	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:3:	4:	N[5a,6]-3:C[6,6a]-3:C[6a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[5a]C[5a]H)	H(C[6]C[6,6a]N[5a,6]C[6a])	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(H){4|H<1>,7|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6a]C[6a]H)(C[5a]C[5a]H){1|Cl<1>,6|C<3>}	H(C[6]C[6,6a]N[5a,6]C[6a])	108.1505	0.104	2	108.1505	0.011	2	108.1505	0.011	2	108.4722	0.152	24	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	3:4:3:	4:	N[5a,6]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.5383	0.363	21	108.5383	0.131	21	108.5383	0.131	21	108.4722	0.152	24	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:3:1:	4:3:2:	4:	N[5a,6]-3:C[6,6]-3:C[6a]-3:H-1:	C[6]-4:C[5a,6]-3:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H)	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	H(C[6]N[5a,6]C[6,6]C[6a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6,6]C[6a])	108.9360	0.000	1	108.9360	0.000	1	108.9360	0.000	1	108.9360	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|O<1>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.2060	0.000	1	108.2060	0.000	1	108.2060	0.000	1	107.7958	0.475	5	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]HH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){4|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	108.3690	0.000	1	108.3690	0.000	1	107.4967	0.614	3	107.7958	0.475	5	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]HO)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]HO)(H){1|F<1>,1|N<2>,1|S<2>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	107.0605	0.293	2	107.0605	0.086	2	107.4967	0.614	3	107.7958	0.475	5	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:N[6]-3:C[5]-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[5]C[5]2Fe)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H)	H(C[6]N[5a,6]C[5]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(N[6]C[6,6a]H)(C[5]C[5]2Fe)(H){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[5]N[6]H){1|Fe<10>,2|C<4>,2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[5]N[6])	108.2830	0.000	1	108.2830	0.000	1	108.2830	0.000	1	107.7958	0.475	5	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:2:	4:	N[5a,6]-3:C[6]-3:C-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CC[6a]HH)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<4>,1|N<3>,2|N<2>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<4>}	H(C[6]N[5a,6]C[6]C)	108.0770	0.000	1	108.0770	0.000	1	108.0770	0.000	1	108.5633	0.198	3	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|N<3>,2|N<2>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6a]C[6])	108.6620	0.000	1	108.6620	0.000	1	108.8065	0.042	2	108.5633	0.198	3	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:2:	4:	N[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]O[6]HH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]O[6]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|O<2>,3|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6a]C[6])	108.9510	0.000	1	108.9510	0.000	1	108.8065	0.042	2	108.5633	0.198	3	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:3:	4:	N[5a,6]-3:C[5a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6]C[6]CH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H)	H(C[6]N[5a,6]C[5a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6]C[6]CH)(H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[5a]C[6])	108.9930	0.000	1	108.2843	0.403	3	108.1932	0.266	5	108.2757	0.208	7	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:3:	4:	N[5a,6]-3:C[5a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6]C[6]CH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H)	H(C[6]N[5a,6]C[5a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6]C[6]CH)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]N[5a]H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[5a]C[6])	107.9300	0.231	2	108.2843	0.403	3	108.1932	0.266	5	108.2757	0.208	7	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:3:	4:	N[5a,6]-3:C[5a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(C[6]C[6]CH)(H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H)	H(C[6]N[5a,6]C[5a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(C[6]C[6]CH)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	H(C[6]N[5a,6]C[5a]C[6])	108.0565	0.443	2	108.0565	0.197	2	108.1932	0.266	5	108.2757	0.208	7	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:3:	4:	N[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(H){2|C<4>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6a]C[6])	108.3080	0.000	1	108.3080	0.000	1	108.3080	0.000	1	108.2757	0.208	7	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:3:4:1:	3:4:3:	4:	N[5a,6]-3:N[6a]-3:C[6]-4:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H)	H(C[6]N[5a,6]N[6a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H){1|N<3>,1|O<1>,2|C<3>,2|N<2>,4|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|D<1>,1|H<1>,1|O<2>,3|C<3>}	H(C[6]N[5a,6]N[6a]C[6])	108.6560	0.000	1	108.6560	0.000	1	108.6560	0.000	1	108.2757	0.208	7	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[5,6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)	H(C[6]N[5a,6]C[5,6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]C[5]H)(H)2{3|C<3>,3|C<4>,3|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[5,6]HH){2|C<3>,2|C<4>,5|H<1>}	H(C[6]N[5a,6]C[5,6]H)	109.3870	0.018	2	109.3870	0.000	2	109.3870	0.000	2	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6]C[6]HH)(H)2{2|H<1>,4|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.8720	0.040	5	109.8720	0.002	5	109.8720	0.002	5	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	108.4300	0.949	4	108.8425	1.063	6	109.0970	0.883	9	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6675	0.754	2	108.8425	1.063	6	109.0970	0.883	9	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2{2|H<1>,4|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|C<4>,2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	108.9830	0.000	1	108.9830	0.000	1	109.0970	0.883	9	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]HH)(H)2{1|O<2>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9175	0.009	2	109.9175	0.000	2	109.0970	0.883	9	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]2)(C[6]C[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]2)(C[6]C[5a,6]HH)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]C[5a,6]C[6])(C[6]C[6]HH){1|N<3>,1|O<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	108.9528	0.515	6	108.9528	0.265	6	108.8288	1.054	10	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]2)(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]2)(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	108.8920	2.449	2	108.8920	6.000	2	108.8288	1.054	10	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]2)(C[6]O[6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]2)(C[6]O[6]HH)(H)2{1|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	108.3935	1.299	2	108.3935	1.687	2	108.8288	1.054	10	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HH)(H)2	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HH)(H)2{1|H<1>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	110.3465	0.015	2	110.3465	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HH)(H)2	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,3|C<3>,3|C<4>}	H(C[6]N[5a,6]C[6]H)	109.9780	0.065	4	109.9780	0.004	4	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HO)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5,6]HO)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	H(C[6]N[5a,6]C[6]H)	109.9640	0.041	2	109.9640	0.002	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	108.5575	0.077	2	108.5575	0.006	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.2810	0.040	2	109.2810	0.002	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2{1|N<3>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6325	0.028	2	109.6325	0.001	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a,6]HH)(H)2{1|N<2>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.5970	0.011	2	109.5970	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.6600	0.047	2	109.6600	0.002	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]2)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]2)(C[6]C[6]HH){1|N<3>,2|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6]H)	109.7260	0.021	2	109.7260	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|C<2>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9680	0.000	1	109.9450	0.014	18	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|N<2>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9570	0.066	2	109.9450	0.014	18	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	110.0205	0.006	2	109.9450	0.014	18	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.9075	0.151	4	109.9450	0.014	18	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9397	0.135	9	109.9450	0.014	18	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){1|S<4>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.8345	0.011	2	109.7975	0.002	4	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,6|C<3>}	H(C[6]N[5a,6]C[6]H)	109.7605	0.006	2	109.7975	0.002	4	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	110.1170	0.013	2	109.9410	0.042	4	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7650	0.044	2	109.9410	0.042	4	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|C<4>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.1675	0.018	2	110.1675	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FH)(H)2	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]FH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,1|F<1>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7490	0.031	2	109.7490	0.001	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.5390	0.033	2	109.5390	0.001	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.5420	0.006	2	109.3413	0.038	12	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6355	0.029	2	109.3413	0.038	12	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	109.2715	0.048	4	109.3413	0.038	12	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){2|C<4>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.1635	0.073	4	109.3413	0.038	12	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH){2|H<1>,3|C<3>,3|C<4>}	H(C[6]N[5a,6]C[6]H)	109.7400	0.007	2	109.7400	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|O<1>,1|S<2>,2|H<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9673	0.061	4	110.0277	0.011	6	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|H<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|Co<5>,1|C<3>,1|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.1485	0.016	2	110.0277	0.011	6	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]HH)(H)2{1|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6530	0.024	2	109.6530	0.001	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]HH)(H)2{1|Cl<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH){1|Cl<1>,1|C<3>,1|N<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7710	0.027	2	109.7710	0.001	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6,6]HH)(H)2	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	N[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7405	0.022	2	109.7405	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]HH){1|N<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	110.2215	0.015	2	110.2215	0.000	2	109.7604	0.120	80	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){1|C<4>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.8075	0.072	4	109.9486	0.034	8	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){3|H<1>,5|C<3>}	H(C[6]N[5a,6]C[6]H)	110.0897	0.148	4	109.9486	0.034	8	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]HH)(H)2{2|N<2>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH){2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	108.5856	0.784	8	108.5856	0.614	8	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(H)2{2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.4235	0.016	2	109.4235	0.000	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){2|C<4>,3|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.4520	0.048	2	109.5659	0.009	7	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|C<4>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.5805	0.046	2	109.5659	0.009	7	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|H<1>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6725	0.013	2	109.5659	0.009	7	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.5510	0.000	1	109.5659	0.009	7	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	107.6635	1.829	2	109.1285	1.958	6	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|C<4>,2|C<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.8320	0.028	2	109.1285	1.958	6	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.8900	0.030	2	109.1285	1.958	6	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(H)2{1|N<2>,1|S<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.4410	0.008	2	109.4410	0.000	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]N[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]N[6]H)(H)2{1|C<4>,1|S<4>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.6762	0.050	6	109.6762	0.002	6	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]O[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]O[6]H)(H)2{1|C<4>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.9210	0.016	2	109.9210	0.000	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]S[6]H)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]S[6]H)(H)2{1|C<4>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|C<4>,1|S<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.2450	0.083	2	109.2450	0.007	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5,6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5,6]HH)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]HH){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7983	0.075	6	109.7983	0.006	6	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]CH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]CH)(H)2{5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6545	0.025	2	109.6545	0.001	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(H)2{1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|N<3>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	109.8745	0.091	2	109.8745	0.008	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(H)2{1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.4446	0.374	10	109.4446	0.140	10	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]CH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]CH)(H)2{5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7510	0.000	1	109.7510	0.000	1	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|S<4>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.9920	0.038	2	109.9920	0.001	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7530	0.000	1	109.7067	0.002	3	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|N<3>,3|C<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6835	0.019	2	109.7067	0.002	3	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]HH)(H)2{4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]HH){1|O<1>,2|C<3>,2|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	110.4350	0.011	2	110.4350	0.000	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]HH)(H)2	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HH){1|O<2>,2|C<3>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	110.1425	0.091	2	110.1425	0.008	2	109.5401	0.411	73	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5a,6]N[5a]H)(H)2	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5a,6]N[5a]H)(H)2{1|O<1>,2|N<3>,4|C<3>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	H(C[6]N[5a,6]C[6]H)	109.3430	0.074	2	109.3430	0.005	2	109.6263	0.056	6	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6795	0.046	2	109.6795	0.002	2	109.6263	0.056	6	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HO)(H)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HO)(H)2{1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.8565	0.019	2	109.8565	0.000	2	109.6263	0.056	6	109.5855	0.363	185	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[5,6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6]C[5]H)(H)2	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[5,6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6]C[5]H)(H)2{2|H<1>,2|N<2>,3|C<4>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[6]N[5a,6]C[5,6]H)	110.4340	0.017	2	110.4340	0.000	2	110.4340	0.000	2	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]N[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6]N[5a])(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	110.2647	0.233	3	110.2647	0.054	3	110.2647	0.054	3	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6]O[6]HH)(H)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6,6a]N[5a])(C[6]O[6]HH)(H)2{3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6]HH)(N[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]C[6]H)	110.3175	0.028	2	110.3175	0.001	2	110.3175	0.001	2	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HO)(H)2	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(C[6]N[5a,6]C[6]H)	109.3845	1.323	2	109.3845	1.750	2	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]HH)(H)2	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]HH)(H)2{4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6]HH)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6]H)	110.1590	0.020	2	110.1590	0.000	2	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,1|O<2>,5|H<1>}	H(C[6]N[5a,6]C[6]H)	109.4405	0.006	2	109.6125	0.025	6	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2{2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	109.6985	0.106	4	109.6125	0.025	6	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	110.2060	0.023	2	110.2053	0.000	3	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.2040	0.000	1	110.2053	0.000	3	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6a]O[6]H)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6a]O[6]H)(H)2{1|C<4>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|O<2>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.8735	0.046	2	109.8735	0.002	2	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[5a,6]HH)(H)2{1|N<2>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(N[5a]C[5a]){1|C<3>,2|H<1>,3|N<3>}	H(C[6]N[5a,6]C[6]H)	110.1233	0.035	3	110.0995	0.003	4	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[5a,6]HH)(H)2	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[5a,6]HH)(H)2{4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.0280	0.000	1	110.0995	0.003	4	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	108.4280	1.594	2	108.4280	2.540	2	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]CH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,1|O<2>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	110.1000	0.120	4	110.1000	0.015	4	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(H)2{1|N<2>,2|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.2750	0.037	2	110.2750	0.001	2	109.8270	0.412	27	109.9302	0.371	34	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:1:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5]O[5]O[6])(H)2	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C)	H(C[6]N[5a,6]C[5,6]H)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5]O[5]O[6])(H)2{2|H<1>,3|C<3>,3|C<4>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C){1|C<4>,2|O<2>,4|H<1>}	H(C[6]N[5a,6]C[5,6]H)	109.6310	0.021	2	109.6310	0.000	2	109.6310	0.000	2	109.6310	0.000	2	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OC)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OC)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]O)	108.7990	0.085	2	108.7990	0.007	2	108.6253	0.320	6	108.7999	0.236	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H){2|C<4>,4|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]O)	108.6330	0.000	1	108.5385	0.501	4	108.6253	0.320	6	108.7999	0.236	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(OH)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]O)	108.5070	0.863	3	108.5385	0.501	4	108.6253	0.320	6	108.7999	0.236	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:O-2:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(OH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(OH)(H){1|C<4>,1|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]C[5a])(C[6]C[6]HO){2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]O)	108.8107	0.162	3	108.8107	0.026	3	108.8107	0.026	3	108.7999	0.236	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:O-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(OH)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO)	H(C[6]N[5a,6]C[6]O)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(OH)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]O)	109.3075	0.073	2	109.3075	0.005	2	109.3075	0.005	2	108.7999	0.236	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:2:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-4:N-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]N[5,6]C[5]N)(NS)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br)	H(C[6]N[5a,6]C[5,6]N)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]N[5,6]C[5]N)(NS)(H){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	H(C[6]N[5a,6]C[5,6]N)	109.9670	0.000	1	109.9670	0.000	1	109.9670	0.000	1	109.9670	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.2530	0.000	1	108.2530	0.000	1	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.5130	0.000	1	108.5130	0.000	1	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<2>,4|H<1>}	H(C[6]N[5a,6]C[6]C)	109.1630	0.000	1	109.1630	0.000	1	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.3563	0.235	3	108.2076	0.122	5	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	107.9845	0.459	2	108.2076	0.122	5	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H){2|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|N<3>,6|H<1>}	H(C[6]N[5a,6]C[6]C)	108.9860	0.000	1	108.9860	0.000	1	108.4392	0.202	9	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	106.5440	0.000	1	106.5440	0.000	1	106.5440	0.000	1	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C[6a]-3:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6]H)	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<4>,5|C<3>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6a]C[6]H){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6a]C[6])	108.9360	0.001	2	108.9360	0.000	2	108.9360	0.000	2	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:N-3:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(NCC)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN)	H(C[6]N[5a,6]C[6]N)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(NCC)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[6]N)	107.6600	0.000	1	107.6600	0.000	1	107.6600	0.000	1	108.3099	0.508	13	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]CH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]C)	107.3007	1.040	3	107.3007	1.082	3	107.3686	0.615	5	107.4398	0.523	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|N<2>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	107.4705	0.511	2	107.4705	0.261	2	107.3686	0.615	5	107.4398	0.523	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6a]O[6]H)(C[6a]C[6a]2)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	H(C[6]N[5a,6]C[6a]C[6])	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6a]O[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|O<2>,3|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6a]C[6])	107.7960	0.000	1	107.7960	0.000	1	107.7960	0.000	1	107.4398	0.523	6	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C)	H(C[6]N[5a,6]C[5,6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a,6]C[5,6]C)	108.8555	0.288	2	108.8555	0.083	2	108.8555	0.083	2	108.8555	0.083	2	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:3:1:	4:3:2:	4:	N[5a,6]-3:C[6,6]-4:C[6a]-3:H-1:	C[6]-4:C[5a,6]-3:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]O)(C[6a]C[6a]2)(H)	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	H(C[6]N[5a,6]C[6,6]C[6a])	C[6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]O)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|N<2>,3|H<1>,4|C<3>}	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[6]N[5a,6]C[6,6]C[6a])	107.9930	0.000	1	107.9930	0.000	1	107.9930	0.000	1	107.9930	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]H)(CH3)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]H)(CH3)(H){1|C<4>,1|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){2|C<3>,4|H<1>}	H(C[6]N[5a,6]C[6]C)	108.1230	0.000	1	108.1230	0.000	1	108.6442	0.273	8	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HO)(CH3)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HO)(CH3)(H){1|C<4>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.2450	0.345	2	108.2450	0.119	2	108.6442	0.273	8	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CCHH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CCHH)(H){1|Br<1>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.5665	0.223	2	108.5665	0.050	2	108.6442	0.273	8	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CCHH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CCHH)(H){2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.8865	0.209	2	108.8865	0.044	2	108.6442	0.273	8	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CC[5a]HH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HO)(CC[5a]HH)(H){1|Br<1>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	109.6350	0.000	1	109.6350	0.000	1	108.6442	0.273	8	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(CCHH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HO)(CCHH)(H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]S[6])(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]C)	107.7350	0.000	1	107.7350	0.000	1	107.7137	0.470	3	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(CCHH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[5a,6]HH)(CCHH)(H){1|N<2>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(C[6]C[6]CH){1|N<3>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	108.3880	0.000	1	108.3880	0.000	1	107.7137	0.470	3	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(CCHH)(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(CCHH)(H){1|C<4>,1|S<4>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(C[6]C[6]CH){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	107.0180	0.000	1	107.0180	0.000	1	107.7137	0.470	3	108.3905	0.474	11	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:4:2:	4:	N[5a,6]-3:C[5,6]-4:C-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[5]H)(CH3)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(N[5a]C[5a])	H(C[6]N[5a,6]C[5,6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[5]H)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(N[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a,6]C[5,6]C)	107.4680	0.000	1	107.4680	0.000	1	107.4680	0.000	1	108.0270	0.311	4	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HO)(CH3)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(C[6]N[5a,6]C[6]C)	108.3860	0.581	2	108.3860	0.338	2	108.2133	0.258	3	108.0270	0.311	4	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:4:2:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CCHH)(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a])	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]CH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[6]N[5a,6]C[6]C)	107.8680	0.000	1	107.8680	0.000	1	108.2133	0.258	3	108.0270	0.311	4	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a,6]	H	3:4:4:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-4:C-4:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]O[5]H)(CH3)(H)	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C)	H(C[6]N[5a,6]C[5,6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]O[5]H)(CH3)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|O<2>,3|C<4>,3|H<1>}	H(C[6]N[5a,6]C[5,6]C)	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	109.1942	0.776	398	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:2:3:1:	4:3:3:	4:	N[5a]-3:O[6]-2:C[6]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[6]-4:	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	108.5560	0.320	2	108.5560	0.102	2	108.5560	0.102	2	108.5560	0.102	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:2:1:	3:4:2:	4:	C[6,6a]-3:N[5a]-3:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]O[6]H)(N[5a]N[5a])	H(C[6]C[6,6a]N[5a]O[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O[6]C[6])(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]O[6]H)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[6]C[6,6a]N[5a]O[6])	107.2260	0.000	1	107.2260	0.000	1	107.2260	0.000	1	107.0115	0.092	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:2:1:	3:4:2:	4:	N[5a]-3:C[6]-3:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a]C[6]O[6])	106.7970	0.000	1	106.7970	0.000	1	106.7970	0.000	1	107.0115	0.092	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:3:1:	3:4:3:	4:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]C)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	H(C[6]C[6,6a]N[5a]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]C)(H){3|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|C<4>,1|H<1>,6|C<3>}	H(C[6]C[6,6a]N[5a]N[6])	108.2525	0.043	2	108.2525	0.002	2	107.7660	0.711	3	107.7660	0.711	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:3:1:	3:4:3:	4:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H)	H(C[6]C[6,6a]N[5a]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H){1|C<4>,4|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	H(C[6]C[6,6a]N[5a]N[6])	106.7930	0.000	1	106.7930	0.000	1	107.7660	0.711	3	107.7660	0.711	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:3:1:	4:3:2:	4:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(N[6]C[5]C[6])(H)	N[5a](C[6]C[6,6a]N[6]H)(C[5a]N[5a]C[6])(N[5a]N[5a])	H(C[6]C[6,6a]N[5a]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(N[6]C[5]C[6])(H){2|C<4>,2|N<2>,4|C<3>,4|H<1>}	N[5a](C[6]C[6,6a]N[6]H)(C[5a]N[5a]C[6])(N[5a]N[5a]){1|H<1>,2|C<3>,4|C<4>}	H(C[6]C[6,6a]N[5a]N[6])	109.0340	0.000	1	109.0340	0.000	1	109.0340	0.000	1	109.0340	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:3:1:	4:3:3:	4:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.3025	0.455	2	107.3025	0.207	2	107.3025	0.207	2	107.3025	0.207	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	3:3:4:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]2)(C[6]C[5a,6]HH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]2)(C[6]C[5a,6]HH)(H){1|H<1>,1|N<3>,7|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[6]C[6,6a]C[6]H){4|H<1>,7|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.1180	0.000	1	107.1180	0.000	1	107.1180	0.000	1	107.1180	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	3:4:2:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[5,6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6]C[6]HH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[5a]N[5a])	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[5,6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6]C[6]HH)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[5a]N[5a]){1|C<4>,3|H<1>,4|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.7440	0.000	1	107.7440	0.000	1	107.5510	0.074	2	107.5480	0.037	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	3:4:2:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6]C[6]CN)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[5a]N[5a])	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(C[6]C[6]CN)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[5a]N[5a]){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.3580	0.000	1	107.3580	0.000	1	107.5510	0.074	2	107.5480	0.037	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	3:4:2:	4:	N[5a]-3:C[6]-3:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6])(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6])(C[6]C[6]HH)(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a]C[6]2)	107.5420	0.000	1	107.5420	0.000	1	107.5420	0.000	1	107.5480	0.037	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	3:4:3:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(H){1|C<4>,2|N<2>,3|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	108.0170	0.045	2	108.0170	0.002	2	108.0170	0.002	2	108.0170	0.002	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	4:3:2:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]ClH)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]C)(N[5a]N[5a])	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]ClH)(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]C)(N[5a]N[5a]){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	104.1700	0.000	1	104.1700	0.000	1	104.1700	0.000	1	104.1700	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:3:4:1:	4:3:3:	4:	C[5a,6]-3:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a]C[5a]N[5a])(C[6]N[5a,6]HH)(H)	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]C[5a,6]N[5a]C[6])	C[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a]C[5a]N[5a])(C[6]N[5a,6]HH)(H){1|H<1>,1|O<1>,3|N<3>,4|C<3>}	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[6]C[5a,6]N[5a]C[6])	108.1500	0.000	1	108.1500	0.000	1	108.1500	0.000	1	108.1500	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:3:4:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	H(C[6]N[5a]C[6]O[6])	106.4790	0.000	1	106.4790	0.000	1	107.5443	0.728	4	107.5443	0.728	4	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:3:4:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(C[6]C[6]O[6]H){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	H(C[6]N[5a]C[6]O[6])	107.2460	0.000	1	107.2460	0.000	1	107.5443	0.728	4	107.5443	0.728	4	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:3:4:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H){1|N<2>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	H(C[6]N[5a]C[6]O[6])	108.2260	0.177	2	108.2260	0.031	2	107.5443	0.728	4	107.5443	0.728	4	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(N[5a]N[5a]){1|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a]C[6]O[6])	106.7600	0.000	1	106.7600	0.000	1	108.4245	5.541	2	108.3320	2.796	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(N[5a]N[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(N[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[6]N[5a]C[6]O[6])	110.0890	0.000	1	110.0890	0.000	1	108.4245	5.541	2	108.3320	2.796	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[5a]C[5a,6a]Br)(C[6]C[6]O[6]H)(N[5a]C[5a,6a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]Br)(C[6]C[6]O[6]H)(N[5a]C[5a,6a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	108.1470	0.000	1	108.1470	0.000	1	108.1470	0.000	1	108.3320	2.796	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:3:	4:	N[5a]-3:C[5,6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H)	H(C[6]C[5,6]N[5a]O[6])	C[6](N[5a]C[5a,6a]C[5a])(C[5,6]C[5,6]O[5]H)(O[6]C[6])(H){1|C<3>,1|O<2>,2|H<1>,2|N<2>,4|C<4>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[6]C[5,6]N[5a]O[6])	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	109.1588	1.571	9	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:3:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|N<2>,5|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	108.8243	0.584	3	108.8243	0.341	3	108.9446	1.324	8	109.1588	1.571	9	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:3:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]MoH)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]C[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]MoH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]C[5a]H){1|Mo<10>,1|C<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	107.1640	0.000	1	107.1640	0.000	1	108.9446	1.324	8	109.1588	1.571	9	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	3:4:3:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	109.4800	1.186	4	109.4800	1.408	4	108.9446	1.324	8	109.1588	1.571	9	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]O[6])	108.5800	0.000	1	108.7405	0.052	2	109.1656	0.617	14	109.1445	0.579	15	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	108.9010	0.000	1	108.7405	0.052	2	109.1656	0.617	14	109.1445	0.579	15	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]C[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,4|H<1>}	H(C[6]N[5a]C[6]O[6])	108.2180	0.000	1	108.2180	0.000	1	109.1656	0.617	14	109.1445	0.579	15	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	H(C[6]N[5a]C[6]O[6])	109.3290	0.801	11	109.3290	0.641	11	109.1656	0.617	14	109.1445	0.579	15	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	109.1445	0.579	15	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:3:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]O[6])	108.4360	0.141	2	108.4373	0.010	3	108.4373	0.010	3	108.4373	0.010	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:2:1:	4:3:3:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<4>}	H(C[6]N[5a]C[6]O[6])	108.4400	0.000	1	108.4373	0.010	3	108.4373	0.010	3	108.4373	0.010	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:3:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HO)(C[6]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HO)(C[6]C[6]H)(H){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[6]C[6]2H){1|O<2>,4|H<1>,6|C<3>}	H(C[6]N[5a]C[6]2)	107.5890	0.000	1	107.5890	0.000	1	107.5890	0.000	1	107.5890	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:3:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]O)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]O)(H){2|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|O<1>,2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	106.6810	0.000	1	106.6810	0.000	1	106.6810	0.000	1	106.6810	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:3:1:	4:2:2:	4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:N[5a]-2:N[5a]-2:	C[6]-4:	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]N[6]O)(H)	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(C[6]N[5a]C[6]2)	106.9740	0.000	1	106.9740	0.000	1	106.9740	0.000	1	106.9740	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:3:1:	4:3:2:	4:	C[6,6a]-3:C[5,6]-4:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a]N[5a])(H)	N[5a](C[6]C[6,6a]C[5,6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]C[6,6a]C[5,6]N[5a])	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a]N[5a])(H){1|C<4>,1|N<2>,1|O<2>,4|C<3>,5|H<1>}	N[5a](C[6]C[6,6a]C[5,6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>,3|C<4>}	H(C[6]C[6,6a]C[5,6]N[5a])	108.6345	0.149	2	108.4537	0.109	3	108.4537	0.109	3	108.4537	0.109	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:3:1:	4:3:2:	4:	C[6,6a]-3:C[5,6]-4:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a]N[5a])(H)	N[5a](C[6]C[6,6a]C[5,6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]C[6,6a]C[5,6]N[5a])	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a]N[5a])(H){1|C<4>,1|N<2>,1|O<2>,4|C<3>,5|H<1>}	N[5a](C[6]C[6,6a]C[5,6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	H(C[6]C[6,6a]C[5,6]N[5a])	108.0920	0.000	1	108.4537	0.109	3	108.4537	0.109	3	108.4537	0.109	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5,5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5,5a]C[5a])(C[6]C[6]HH)2(H)	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5,5a]C[5a])(C[6]C[6]HH)2(H){1|C<4>,2|C<3>,2|N<2>,4|H<1>}	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.9120	0.000	1	107.9120	0.000	1	107.9120	0.000	1	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.0560	0.000	1	107.0560	0.000	1	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]N[6]HH)(H)	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]N[6]HH)(H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[5a]C[6]2)	106.8540	0.000	1	106.8540	0.000	1	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(C[6]C[6]HO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(C[6]C[6]HO)(H){1|C<4>,3|C<3>,5|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6]C[6]2H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.5780	0.147	2	107.5780	0.022	2	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6]C[6]2H){2|C<4>,4|C<3>,5|H<1>}	H(C[6]N[5a]C[6]2)	104.8455	0.647	2	104.8455	0.419	2	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){1|C<4>,2|C<3>,2|N<2>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6]C[6]2H){2|C<3>,2|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	107.1120	0.000	1	107.1120	0.000	1	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){1|O<1>,2|C<3>,2|N<3>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,6|H<1>}	H(C[6]N[5a]C[6]2)	105.2254	3.890	4	105.2254	15.133	4	106.0701	5.891	11	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H){2|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	106.5460	0.000	1	106.5460	0.000	1	107.0273	0.424	4	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.6140	0.000	1	107.6140	0.000	1	107.0273	0.424	4	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H)	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,4|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H){1|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.5620	0.000	1	107.5620	0.000	1	107.0273	0.424	4	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(H){1|C<3>,2|C<4>,2|N<2>,4|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	106.3870	0.000	1	106.3870	0.000	1	107.0273	0.424	4	106.4245	4.349	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[5,6]HH)(C[6]C[6]HW)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[5,6]HH)(C[6]C[6]HW)(H){1|C<4>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|W<7>,2|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	107.2130	0.000	1	107.2130	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]CO)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]CO)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]2)	106.3310	0.000	1	106.3310	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|P<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.4905	0.489	2	107.4905	0.239	2	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6a]ClH)(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a]C)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6,6a]ClH)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C)(C[6]C[6]2H)(N[5a]N[5a]){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	H(C[6]N[5a]C[6]2)	108.6740	0.000	1	108.6740	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]CC)(C[6]C[6]HW)(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]CC)(C[6]C[6]HW)(H){3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|W<7>,3|H<1>,4|C<4>}	H(C[6]N[5a]C[6]2)	107.0370	0.000	1	107.0370	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H)	N[5a](C[5a]N[5a]C)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|N<2>,3|H<1>}	N[5a](C[5a]N[5a]C)(C[6]C[6]2H)(N[5a]N[5a]){1|C<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]2)	109.5630	0.000	1	109.5630	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]C[5a]C[6a])(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[6]C[6]2H)(N[5a]C[5a]){2|C<4>,3|C<3>,5|H<1>}	H(C[6]N[5a]C[6]2)	107.8490	0.000	1	107.8490	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,5|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	107.7130	0.000	1	107.7130	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<2>,5|H<1>}	N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){3|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.6790	0.000	1	107.6790	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]C[6a]N[5a])(C[6]C[6]2H)(N[5a]C[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[6]C[6]2H)(N[5a]C[5a]){2|C<4>,3|C<3>,4|H<1>}	H(C[6]N[5a]C[6]2)	108.1860	0.000	1	108.1860	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]N[5a]C)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){2|C<4>,2|N<2>,4|H<1>}	N[5a](C[5a]N[5a]C)(C[6]C[6]2H)(N[5a]N[5a]){2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	108.5835	0.858	2	108.5835	0.736	2	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]N[5a]C[5])(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){2|C<4>,2|N<2>,4|H<1>}	N[5a](C[5a]N[5a]C[5])(C[6]C[6]2H)(N[5a]N[5a]){1|N<3>,3|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	104.8110	0.000	1	104.8110	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]N[5a]C[6])(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){2|C<4>,2|N<2>,4|H<1>}	N[5a](C[5a]N[5a]C[6])(C[6]C[6]2H)(N[5a]N[5a]){1|N<3>,3|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	105.3870	0.000	1	105.3870	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	3:4:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a]N[5a]N)(C[6]C[6]2H)(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<4>,1|N<3>,2|N<2>,4|H<1>}	N[5a](C[5a]N[5a]N)(C[6]C[6]2H)(N[5a]N[5a]){2|C<4>,4|H<1>}	H(C[6]N[5a]C[6]2)	106.8560	0.000	1	106.8560	0.000	1	107.4654	1.559	16	107.4654	1.559	16	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	4:2:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N[5a]-2:N[5a]-2:	C[6]-4:	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H)	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a])	H(C[6]N[5a]C[6]2)	C[6](N[5a]N[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	N[5a](C[6]C[6]2H)(N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]2)	108.4660	0.000	1	108.4660	0.000	1	108.2055	0.136	2	108.2055	0.136	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	3:4:4:1:	4:2:2:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N[5a]-2:N[5a]-2:	C[6]-4:	C[6](N[5a]N[5a]2)(C[6]C[6]HH)2(H)	N[5a](C[6]C[6]2H)(N[5a]C[5a])2	H(C[6]N[5a]C[6]2)	C[6](N[5a]N[5a]2)(C[6]C[6]HH)2(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[6]C[6]2H)(N[5a]C[5a])2{1|C<4>,2|C<3>,5|H<1>}	H(C[6]N[5a]C[6]2)	107.9450	0.000	1	107.9450	0.000	1	108.2055	0.136	2	108.2055	0.136	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:2:1:	3:4:3:	4:	C[5,6]-4:N[5a]-3:O[6]-2:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[5,6]N[5,5,6]O[5]H)(N[5a]C[5a,6a]C[5a])(O[6]C[6])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H)	H(C[6]C[5,6]N[5a]O[6])	C[6](C[5,6]N[5,5,6]O[5]H)(N[5a]C[5a,6a]C[5a])(O[6]C[6])(H){1|C<3>,2|H<1>,2|N<2>,4|C<4>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[5,6]O[6]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[6]C[5,6]N[5a]O[6])	109.6220	0.317	2	109.6220	0.100	2	109.6220	0.100	2	109.6220	0.100	2	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:3:1:	4:3:2:	4:	C[4x6]-4:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[4x6]C[3x6]2C[6,6])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	N[5a](C[6]C[4x6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]C[4x6]N[5a]C[6])	C[6](C[4x6]C[3x6]2C[6,6])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<3>,1|N<2>,1|O<2>,4|C<4>,6|H<1>}	N[5a](C[6]C[4x6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>,3|C<4>}	H(C[6]C[4x6]N[5a]C[6])	104.3390	0.000	1	104.3390	0.000	1	104.3390	0.000	1	104.3390	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[5a]-3:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](C[6]C[6]N[5]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]2)	107.7060	0.472	2	107.7060	0.223	2	107.3357	0.136	7	107.3357	0.136	7	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[5a]-3:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](C[6]N[5a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]2)	107.2152	0.253	4	107.2152	0.064	4	107.3357	0.136	7	107.3357	0.136	7	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[5a]-3:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](C[6]N[6a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[6]N[5a]C[6]2)	107.0770	0.000	1	107.0770	0.000	1	107.3357	0.136	7	107.3357	0.136	7	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	4:2:2:	4:	C[5,6]-4:N[5a]-3:C[6]-4:H-1:	C[6]-4:N[5a]-2:N[5a]-2:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]H)(N[5a]N[5a]2)(C[6]C[6]HH)(H)	N[5a](C[6]C[5,6]C[6]H)(N[5a]C[5a])2	H(C[6]C[5,6]N[5a]C[6])	C[6](C[5,6]O[5,6]C[5]H)(N[5a]N[5a]2)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	N[5a](C[6]C[5,6]C[6]H)(N[5a]C[5a])2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(C[6]C[5,6]N[5a]C[6])	108.5920	0.453	3	108.5920	0.205	3	108.5920	0.205	3	108.5920	0.205	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	4:3:2:	4:	C[5,6]-4:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H)	N[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]C[5,6]N[5a]C[6])	C[6](C[5,6]O[5,6]C[5]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	N[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[6]C[5,6]N[5a]C[6])	109.2930	0.000	1	108.2895	2.014	2	108.2895	2.014	2	106.0307	16.314	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	4:3:2:	4:	C[5,6]-4:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H)	N[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[6]C[5,6]N[5a]C[6])	C[6](C[5,6]O[5,6]C[5]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>,3|O<2>}	N[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[6]C[5,6]N[5a]C[6])	107.2860	0.000	1	108.2895	2.014	2	108.2895	2.014	2	106.0307	16.314	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:3:4:1:	4:3:2:	4:	C[6,6]-4:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H)	N[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a])	H(C[6]C[6,6]N[5a]C[6])	C[6](C[6,6]C[6,6]C[6]H)(N[5a]C[5a]N[5a])(C[6]C[6]HH)(H){1|O<1>,1|S<2>,2|C<3>,2|C<4>,4|H<1>}	N[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>}	H(C[6]C[6,6]N[5a]C[6])	101.5130	0.000	1	101.5130	0.000	1	101.5130	0.000	1	106.0307	16.314	3	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP2	C[6]	N[5a]	H	4:4:3:1:	4:3:3:	4:	C[5,6]-4:C[6]-4:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[3,6]C[6a]H)(N[5a]C[5a]N[5a])(H)	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C)	H(C[6]C[5,6]N[5a]C[6])	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[3,6]C[6a]H)(N[5a]C[5a]N[5a])(H){1|N<3>,1|O<1>,2|H<1>,2|O<2>,3|C<3>,3|C<4>}	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[5,6]N[5a]C[6])	106.5340	0.000	1	106.5340	0.000	1	106.5340	0.000	1	106.5340	0.000	1	107.7694	2.652	109	108.8849	1.597	527
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]C)(C[6,6]C[6,6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	112.0505	0.052	2	112.0505	0.003	2	112.0223	0.002	6	111.9274	0.064	7	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	111.9985	0.023	2	112.0083	0.001	4	112.0223	0.002	6	111.9274	0.064	7	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	112.0470	0.000	1	112.0083	0.001	4	112.0223	0.002	6	111.9274	0.064	7	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[3,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[6,6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	111.9890	0.000	1	112.0083	0.001	4	112.0223	0.002	6	111.9274	0.064	7	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6,6]-3:C[5,6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[5,6,6]C[6,6])	C[3x6](N[5a,6,6]N[5a,6,6]C[5a])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]H)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(C[3x6]N[5a,6,6]C[5,6,6]C[6,6])	111.3580	0.000	1	111.3580	0.000	1	111.3580	0.000	1	111.9274	0.064	7	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	4:3:3:1:	4:3:3:	4:	C[3,5,6,6]-4:N[5a,6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](C[3,5,6,6]C[3,6,6]C[3,5]C[5])(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]C[3,5,6,6]N[5a,6,6]C[6,6])	C[3x6](C[3,5,6,6]C[3,6,6]C[3,5]C[5])(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H){1|C<4>,1|O<1>,2|N<3>,3|C<3>,4|H<1>}	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	H(C[3x6]C[3,5,6,6]N[5a,6,6]C[6,6])	111.7910	0.000	1	111.7910	0.000	1	111.7910	0.000	1	111.7960	0.000	2	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[3x6]	N[5a,6,6]	H	4:3:3:1:	4:3:3:	4:	C[3,6,6]-4:N[5a,6,6]-3:C[6,6]-3:H-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[3x6]-4:	C[3x6](C[3,6,6]C[3,5,6,6]C[3,5]H)(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	C[3x6](C[3,6,6]C[3,5,6,6]C[3,5]H)(N[5a,6,6]N[5a,6,6]C[5a])(C[6,6]C[6,6]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3x6]N[5a,6,6]C[3,6,6]C[6,6])	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.7960	0.000	2	111.8982	0.052	9	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6,6]	N[5a,6]	H	3:3:4:1:	4:3:3:	4:	N[5a,6]-3:C[5a,6,6]-3:C[6]-4:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[5a,6,6]C[5a,6]2)(C[6]C[6]HH)(H)	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	H(C[6,6]C[5a,6,6]N[5a,6]C[6])	C[6,6](N[5a,6]N[5a,6]C[5a])(C[5a,6,6]C[5a,6]2)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	H(C[6,6]C[5a,6,6]N[5a,6]C[6])	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	107.9505	0.707	2	107.6750	0.974	4	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6,6]	N[5a,6]	H	3:3:4:1:	4:3:3:	4:	N[5a,6]-3:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,3|H<1>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	107.3560	0.000	1	107.3560	0.000	1	107.3560	0.000	1	107.9505	0.707	2	107.6750	0.974	4	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6,6]	N[5a,6]	H	3:4:3:1:	4:3:3:	4:	N[5a,6]-3:C[6]-4:C[6,6]-3:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(C[6,6]C[6]2)(H)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(C[6,6]C[6]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	107.6750	0.974	4	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6,6]	N[5a,6]	H	3:4:4:1:	4:3:3:	4:	N[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[6,6]-4:	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2H)(C[6]C[3,6]HO)(H)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	H(C[6,6]N[5a,6]C[6,6]C[6])	C[6,6](N[5a,6]N[5a,6]C[5a])(C[6,6]C[6]2H)(C[6]C[3,6]HO)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|O<1>,3|H<1>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	H(C[6,6]N[5a,6]C[6,6]C[6])	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	107.6750	0.974	4	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6]H)(H)2	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6]H)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[6]N[5a,6]C[6]H)	109.4940	0.047	2	109.4940	0.002	2	109.8290	0.076	6	109.8290	0.076	6	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	109.8965	0.026	2	109.9965	0.014	4	109.8290	0.076	6	109.8290	0.076	6	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]H)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]H)	110.0965	0.046	2	109.9965	0.014	4	109.8290	0.076	6	109.8290	0.076	6	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:3:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:N-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN)	H(C[6]N[5a,6]C[6]N)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[6]N[5a,6]C[6]N)	109.0120	0.000	1	109.0120	0.000	1	109.0120	0.000	1	109.0120	0.000	1	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:3:1:	3:4:3:	4:	C[5a,6]-3:N[5a,6]-3:C[6a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](C[5a,6]C[5a,6,6]C[5a])(N[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O)	H(C[6]C[5a,6]N[5a,6]C[6a])	C[6](C[5a,6]C[5a,6,6]C[5a])(N[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|H<1>,4|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	H(C[6]C[5a,6]N[5a,6]C[6a])	108.0530	0.000	1	108.0530	0.000	1	108.0530	0.000	1	107.9180	0.036	2	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:3:1:	3:4:3:	4:	N[5a,6]-3:C[5,6]-3:C[6a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	H(C[6]N[5a,6]C[5,6]C[6a])	C[6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	H(C[6]N[5a,6]C[5,6]C[6a])	107.7830	0.000	1	107.7830	0.000	1	107.7830	0.000	1	107.9180	0.036	2	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]C)	102.6775	0.941	2	104.7533	13.370	3	104.7533	13.370	3	104.7533	13.370	3	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:3:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(CCHH)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a,6]C[6]C)	108.9050	0.000	1	104.7533	13.370	3	104.7533	13.370	3	104.7533	13.370	3	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(H)2	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6,6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	H(C[6]N[5a,6]C[6]H)	107.4060	1.047	2	107.4060	1.095	2	109.0733	1.481	7	109.0733	1.481	7	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:4:1:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	H(C[6]N[5a,6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	H(C[6]N[5a,6]C[6]H)	109.7402	0.046	5	109.7402	0.002	5	109.0733	1.481	7	109.0733	1.481	7	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a,6]	H	3:4:4:1:	3:3:4:	4:	N[5a,6]-3:C[6]-4:C-4:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]CO)(CH3)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]CO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[6]N[5a,6]C[6]C)	107.1210	0.000	1	107.1210	0.000	1	107.1210	0.000	1	107.1210	0.000	1	108.4358	4.938	20	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:3:3:1:	3:3:4:	4:	N[5a]-3:C[6]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]H)2(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[5a]C[6]2)	107.6090	0.591	2	107.6090	0.349	2	107.6090	0.349	2	107.6090	0.349	2	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:3:3:1:	4:3:3:	4:	C[6,6a]-3:N[5a]-3:C[6]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.1982	0.611	6	107.1982	0.373	6	107.1982	0.373	6	107.1982	0.373	6	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:3:4:1:	4:3:3:	4:	C[6,6a]-3:N[5a]-3:C[6]-4:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(C[6]C[6,6a]N[5a]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(C[6]C[6,6a]N[5a]C[6])	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:4:2:1:	4:3:2:	4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[6]-4:	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[6]N[5a]C[6]O[6])	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]O[6])	109.0750	0.000	1	109.0750	0.000	1	109.0750	0.000	1	109.0750	0.000	1	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:4:3:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]H)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]H)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	H(C[6]N[5a]C[6]2)	107.6180	0.000	1	107.6180	0.000	1	107.1525	0.433	2	107.1525	0.433	2	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:4:3:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]Si)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]N[5a])(C[6]C[6a]C[6]H)(C[6]C[6]Si)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[6]N[5a]C[6]2)	106.6870	0.000	1	106.6870	0.000	1	107.1525	0.433	2	107.1525	0.433	2	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a,5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a,5a]C[5a])(C[6]C[6]HH)2(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a,5a]C[5a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(C[6]C[6]2H){1|C<3>,2|C<4>,3|N<3>,4|H<1>}	H(C[6]N[5a]C[6]2)	107.1270	0.000	1	107.1270	0.000	1	107.1270	0.000	1	106.8330	0.173	2	107.3827	0.536	14	108.7204	4.914	47
466	813	951	0:SP3_SP-NON_SP3	C[6]	N[5a]	H	3:4:4:1:	3:3:4:	4:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	H(C[6]N[5a]C[6]2)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)(C[6]C[6]HN)(H){2|C<4>,3|C<3>,4|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	H(C[6]N[5a]C[6]2)	106.5390	0.000	1	106.5390	0.000	1	106.5390	0.000	1	106.8330	0.173	2	107.3827	0.536	14	108.7204	4.914	47
466	813	956	0:SP3_SP2_SP2	C[6]	N[5a]	N	3:4:4:3:	2:2:4:	4:1:1:	N[5a]-3:C[6]-4:C[6]-4:N-3:	N[5a]-2:N[5a]-2:C[6]-4:	C[6]-4:O-1:O-1:	C[6](N[5a]N[5a]2)(C[6]C[6]HH)2(NOO)	N[5a](N[5a]C[5a,6a])2(C[6]C[6]2N)	N(C[6]N[5a]C[6]2)(O)2	C[6](N[5a]N[5a]2)(C[6]C[6]HH)2(NOO){1|C<4>,2|C<3>,4|H<1>}	N[5a](N[5a]C[5a,6a])2(C[6]C[6]2N){2|C<3>,2|C<4>,4|H<1>}	N(C[6]N[5a]C[6]2)(O)2	105.7800	0.000	1	105.7800	0.000	1	105.7800	0.000	1	105.7800	0.000	1	105.7800	0.000	1	105.7800	0.000	1
466	813	956	0:SP3_SP2_SP3	C[6]	N[5a,6]	N	3:3:3:1:	3:3:4:	4:4:4:	N[5a,6]-3:C[6]-3:N-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6]-4:S-4:C-4:	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl)(NCS)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	112.3500	0.000	1	112.3500	0.000	1	112.3500	0.000	1	112.3500	0.000	1	110.6850	5.544	2	110.6850	5.544	2
466	813	956	0:SP3_SP2_SP3	C[6]	N[5a,6]	N	3:4:3:1:	3:3:4:	4:4:4:	N[5a,6]-3:C[6]-4:N-3:H-1:	C[5a,6,6]-3:C[5a,6a]-3:C[6]-4:	C[6]-4:C-4:C-4:	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(NCC)(H)	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN)	N(C[6]N[5a,6]C[6]H)(CH3)2	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(NCC)(H){3|C<3>,3|C<4>}	N[5a,6](C[5a,6,6]C[5a,6]C[3x6])(C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]HN){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	N(C[6]N[5a,6]C[6]H)(CH3)2	109.0200	0.000	1	109.0200	0.000	1	109.0200	0.000	1	109.0200	0.000	1	110.6850	5.544	2	110.6850	5.544	2
466	813	983	0:SP3_SP1_SP2	C[6]	N[5a]	C	3:4:4:2:	3:3:4:	4:2:	N[5a]-3:C[6]-4:C[6]-4:C-2:	C[5a]-3:C[5a]-3:C[6]-4:	C[6]-4:C-2:	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(CC)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C)	C(C[6]N[5a]C[6]2)(CH)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(CC){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C){2|C<3>,2|C<4>,4|H<1>}	C(C[6]N[5a]C[6]2)(CH)	109.0780	0.000	1	109.0780	0.000	1	109.0780	0.000	1	109.0780	0.000	1	109.0780	0.000	1	109.0780	0.000	1
466	818	818	0:SP3_SP2_SP2	C[6]	C[5,6]	C[5]	3:3:3:1:	3:4:3:	4:2:2:	C[5,6]-3:C[5]-3:C[6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C[5]-2:S[5]-2:	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]O[6])(C[6]C[5]C[6]H)(C[5]C[5]O)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5])(S[5]C[5])	C[6](C[5,6]C[5,6]C[5])(C[5]C[5]S[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]O[6])(C[6]C[5]C[6]H)(C[5]C[5]O){1|C<2>,1|C<3>,1|S<2>,5|H<1>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5])(S[5]C[5]){3|C<3>,3|H<1>}	112.0310	0.000	1	112.0310	0.000	1	112.0310	0.000	1	112.0310	0.000	1	112.0310	0.000	1	107.1062	8.157	5
466	818	818	0:SP3_SP2_SP2	C[6]	C[5]	C[5]	3:3:4:4:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:C[6]-4:C[6]-4:	C[6]-4:N[5]-3:C[5]-3:	C[6]-4:N[5]-3:C[5]-3:	C[6](C[5]C[5]N[5])2(C[6]C[6]HH)2	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Co)(C[5]C[5]H)	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Co)(C[5]C[5]H)	C[6](C[5]C[5]N[5])2(C[6]C[6]HH)2{1|Co<5>,2|C<3>,3|C<4>,6|H<1>}	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Co)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Co)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	106.2490	0.704	2	106.2490	0.496	2	105.8750	0.770	4	105.8750	0.770	4	105.8750	0.770	4	107.1062	8.157	5
466	818	818	0:SP3_SP2_SP2	C[6]	C[5]	C[5]	3:3:4:4:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:C[6]-4:C[6]-4:	C[6]-4:N[5]-3:C[5]-3:	C[6]-4:N[5]-3:C[5]-3:	C[6](C[5]C[5]N[5])2(C[6]C[6]HH)2	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Fe)(C[5]C[5]H)	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Fe)(C[5]C[5]H)	C[6](C[5]C[5]N[5])2(C[6]C[6]HH)2{1|Fe<5>,2|C<3>,3|C<4>,6|H<1>}	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Fe)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	C[5](C[6]C[5]C[6]2)(N[5]C[3,5]Fe)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	105.5010	1.120	2	105.5010	1.255	2	105.8750	0.770	4	105.8750	0.770	4	105.8750	0.770	4	107.1062	8.157	5
466	818	818	6:SP3_SP2_SP2	C[6]	C[5,6]	C[5,6]	3:3:4:3:	3:4:3:	3:4:3:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO){1|N<3>,2|O<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O){5|C<3>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O){5|C<3>}	105.3830	0.000	1	105.3830	0.000	1	105.4225	0.003	2	105.4225	0.003	2	105.4225	0.003	2	105.4225	0.003	2
466	818	818	6:SP3_SP2_SP2	C[6]	C[5,6]	C[5,6]	3:3:4:3:	3:4:3:	3:4:3:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO)	C[5,6](C[5,6]C[5]N[6])(C[6]C[5,6]CC)(C[5]C[5]O)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[5,6](C[5,6]C[5]N[6])(C[6]C[5,6]CC)(C[5]C[5]O){3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O){5|C<3>}	105.4620	0.000	1	105.4620	0.000	1	105.4225	0.003	2	105.4225	0.003	2	105.4225	0.003	2	105.4225	0.003	2
466	818	856	0:SP3_SP2_SP2	C[6,6]	C[5,6]	N[6]	3:4:3:1:	4:4:2:	4:4:3:	C[5,6]-3:C[6,6]-4:N[6]-3:H-1:	C[5,6,6]-4:C[6,6]-4:N[5]-2:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[5,6]C[5,6,6]N[5])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H)	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a])	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO)	C[6,6](C[5,6]C[5,6,6]N[5])(C[6,6]C[6,6]HH)(N[6]C[6]C)(H){2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a]){3|C<4>,4|C<3>,5|H<1>}	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(COO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	113.0060	0.000	1	113.0060	0.000	1	113.0060	0.000	1	113.0060	0.000	1	113.0060	0.000	1	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP2	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	3:4:1:	C[5]-3:N[6]-3:N[6]-3:H-1:	C[6]-4:N[5]-3:C[5]-3:	C[6,6a]-3:C[6]-4:H-1:	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H)	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]N[6]H)(H)	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H){1|Fe<6>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H){1|N<3>,2|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]N[6]H)(H){1|H<1>,2|N<3>,4|C<3>}	112.3500	0.288	2	112.3500	0.083	2	112.3500	0.083	2	112.3500	0.083	2	113.1948	2.384	6	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP2	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[5]-3:N[6]-3:N[6]-3:H-1:	C[6]-4:N[5]-3:C[5]-3:	C[6]-4:C[6]-3:N-3:	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H)	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H)	N[6](C[6]C[5]N[6]H)(C[6]C[6,6a]O)(NFeC)	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H){1|Fe<6>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H){1|N<3>,2|C<3>,3|H<1>}	N[6](C[6]C[5]N[6]H)(C[6]C[6,6a]O)(NFeC){1|H<1>,1|N<3>,3|C<3>}	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	114.0825	7.369	2	113.1948	2.384	6	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP2	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[6]-3:C[5]-3:H-1:	C[6]-4:C[5]-3:C[5]-3:	C[6]-4:C[6a]-3:C[6]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(C[5]C[5]2)(H)	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(C[5]N[5]O)	N[6](C[6]C[6,6a]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(C[5]C[5]2)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(C[5]N[5]O){2|H<1>,5|C<3>}	N[6](C[6]C[6,6a]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H){3|H<1>,6|C<3>}	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	114.0825	7.369	2	113.1948	2.384	6	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP2	C[6]	C[5]	N[6]	3:4:3:1:	3:4:3:	4:3:4:	C[5]-3:C[6]-4:N[6]-3:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:	C[6]-4:C[6]-3:C-4:	C[6](C[5]C[5,6a]C[5])(C[6]C[6]FH)(N[6]C[6]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]H)	N[6](C[6]C[5]C[6]H)(C[6]N[6]O)(CH3)	C[6](C[5]C[5,6a]C[5])(C[6]C[6]FH)(N[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]H){1|C<4>,1|F<1>,4|C<3>,4|H<1>}	N[6](C[6]C[5]C[6]H)(C[6]N[6]O)(CH3){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	114.0060	0.000	1	114.0060	0.000	1	113.1520	1.459	2	113.1520	1.459	2	113.1948	2.384	6	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP2	C[6]	C[5]	N[6]	3:4:3:1:	3:4:3:	4:3:4:	C[5]-3:C[6]-4:N[6]-3:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:	C[6]-4:C[6]-3:C-4:	C[6](C[5]C[5,6a]C[5])(C[6]C[6]HH)(N[6]C[6]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]H)	N[6](C[6]C[5]C[6]H)(C[6]N[6]O)(CH3)	C[6](C[5]C[5,6a]C[5])(C[6]C[6]HH)(N[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6]H)(C[5]C[5]H){1|C<4>,4|C<3>,5|H<1>}	N[6](C[6]C[5]C[6]H)(C[6]N[6]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	112.2980	0.000	1	112.2980	0.000	1	113.1520	1.459	2	113.1520	1.459	2	113.1948	2.384	6	113.1679	1.991	7
466	818	856	0:SP3_SP2_SP3	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	4:3:1:	C[5]-3:N[6]-3:N[6]-3:H-1:	C[6]-4:N[5]-3:N[5]-3:	C[6]-4:N[6]-3:H-1:	C[6](C[5]N[5]2)(N[6]N[6]H)2(H)	C[5](C[6]N[6]2H)(N[5]C[5]H)2	N[6](C[6]C[5]N[6]H)(N[6]C[6]C)(H)	C[6](C[5]N[5]2)(N[6]N[6]H)2(H){2|C<4>,2|H<1>,3|C<3>}	C[5](C[6]N[6]2H)(N[5]C[5]H)2{2|N<3>,4|H<1>}	N[6](C[6]C[5]N[6]H)(N[6]C[6]C)(H){1|H<1>,1|O<1>,3|N<3>}	108.8115	0.795	2	108.8115	0.633	2	108.8115	0.633	2	108.8115	0.633	2	110.7902	7.473	6	110.7902	7.473	6
466	818	856	0:SP3_SP2_SP3	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	4:3:3:	C[5]-3:N[6]-3:N[6]-3:H-1:	C[6]-4:N[5]-3:C[5]-3:	C[6]-4:C[6]-3:N-3:	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H)	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H)	N[6](C[6]C[5]N[6]H)(C[6]C[6,6a]O)(NFeC)	C[6](C[5]C[5]N[5])(N[6]C[6,6a]H)(N[6]C[6]N)(H){1|Fe<6>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[6]N[6]2H)(N[5]C[5]Fe)(C[5]N[5]H){1|N<3>,2|C<3>,3|H<1>}	N[6](C[6]C[5]N[6]H)(C[6]C[6,6a]O)(NFeC){1|H<1>,1|N<3>,3|C<3>}	110.6080	0.000	1	110.6080	0.000	1	110.6080	0.000	1	110.6080	0.000	1	110.7902	7.473	6	110.7902	7.473	6
466	818	856	0:SP3_SP2_SP3	C[6]	C[5]	N[6]	3:3:3:1:	4:3:3:	4:3:4:	C[6,6a]-3:N[6]-3:C[5]-3:H-1:	C[6]-4:C[5]-3:C[5]-3:	C[6]-4:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(C[5]C[5]2)(H)	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(C[5]N[5]O)	N[6](C[6]C[6,6a]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(C[5]C[5]2)(H){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(C[5]N[5]O){1|C<4>,2|H<1>,4|C<3>}	N[6](C[6]C[6,6a]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH){4|H<1>,6|C<3>}	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	110.7902	7.473	6	110.7902	7.473	6
466	818	856	0:SP3_SP2_SP3	C[6]	C[5]	N[6]	3:4:3:1:	4:3:3:	4:4:1:	C[5]-3:N[6]-4:N[6]-3:H-1:	C[6]-4:N[5]-3:C[5]-3:	C[6]-4:C[6]-4:H-1:	C[6](C[5]C[5]N[5])(N[6]C[6]CuC)(N[6]C[6]H)(H)	C[5](C[6]N[6]2H)(N[5]C[5]Cu)(C[5]N[5]H)	N[6](C[6]C[5]N[6]H)(C[6]C[6]HH)(H)	C[6](C[5]C[5]N[5])(N[6]C[6]CuC)(N[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[5](C[6]N[6]2H)(N[5]C[5]Cu)(C[5]N[5]H){2|H<1>,4|C<4>}	N[6](C[6]C[5]N[6]H)(C[6]C[6]HH)(H){1|Cu<5>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	115.2180	0.000	1	115.2180	0.000	1	115.2180	0.000	1	115.2180	0.000	1	110.7902	7.473	6	110.7902	7.473	6
466	818	856	0:SP3_SP2_SP3	C[6]	C[5]	N[6]	4:3:3:1:	4:2:2:	4:4:1:	C[6]-4:C[5]-3:N[6]-3:H-1:	C[6]-4:N[5]-2:O[5]-2:	C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6,6a]HH)(C[5]N[5]O[5])(N[6]C[6]H)(H)	C[5](C[6]C[6]N[6]H)(N[5]C[5])(O[5]C[5])	N[6](C[6]C[5]C[6]H)(C[6]C[6,6a]HH)(H)	C[6](C[6]C[6,6a]HH)(C[5]N[5]O[5])(N[6]C[6]H)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6]C[6]N[6]H)(N[5]C[5])(O[5]C[5]){1|C<4>,2|C<3>,6|H<1>}	N[6](C[6]C[5]C[6]H)(C[6]C[6,6a]HH)(H){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	110.7902	7.473	6	110.7902	7.473	6
466	818	856	6:SP3_SP2_SP2	C[6,6]	C[5,6,6]	N[6]	3:3:3:4:	4:4:2:	4:4:3:	C[5,6,6]-3:C[6]-3:N[6]-3:C-4:	C[5,6,6]-4:C[6,6]-4:N[5]-2:	C[6,6]-4:C[6]-4:C-3:	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3)	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[6,6]C[6]N[6]C)(N[5]C[5,6a])	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO)	C[6,6](C[5,6,6]C[5,6,6]N[5])(C[6]C[6]C)(N[6]C[6]C)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[6,6]C[6]N[6]C)(N[5]C[5,6a]){3|C<4>,3|H<1>,4|C<3>}	N[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]HH)(CCO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	105.2050	0.000	1	105.2050	0.000	1	105.2050	0.000	1	105.2050	0.000	1	105.2050	0.000	1	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6,6]	C[5,6]	N[6,6]	3:3:4:1:	4:3:2:	4:4:3:	C[5,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6]-4:C[5,6]-3:N[5]-2:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]HH)(H)	C[5,6](C[6,6]N[6,6]C[6]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a])	N[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]C)	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[6,6]N[6,6]C[6]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]){2|C<4>,3|C<3>,4|H<1>}	N[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]C){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	108.0320	0.000	1	108.0320	0.000	1	108.0320	0.000	1	108.0320	0.000	1	105.2265	15.742	2	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6,6]	C[5,6]	N[6,6]	3:3:4:4:	4:3:2:	4:4:3:	C[5,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6,6]-4:C[5,6]-3:N[5]-2:	C[6,6]-4:C[6]-4:C[6]-3:	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C[5,6](C[6,6]N[6,6]C[6]C)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a])	N[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]O)	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[6,6]N[6,6]C[6]C)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]){2|C<4>,3|H<1>,4|C<3>}	N[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	102.4210	0.000	1	102.4210	0.000	1	102.4210	0.000	1	102.4210	0.000	1	105.2265	15.742	2	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:1:1:	3:4:3:	4:3:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C[6]-3:C-4:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]C)(H)2	C[5,6](C[5,6]C[5]C[6])(C[6]N[6]HH)(C[5]C[5]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[6]N[6]HH)(C[5]C[5]H){1|C<3>,3|C<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH){1|H<1>,2|C<3>}	112.4450	0.000	1	112.4450	0.000	1	112.4450	0.000	1	112.4450	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(H)2	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C[6a]H)(C[6]N[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(H)2{1|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C[6a]H)(C[6]N[6]HH){1|S<4>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:3:1:	3:4:2:	4:4:3:	C[5,6]-3:C[6a]-3:N[6]-3:H-1:	C[5,6]-3:C[6]-4:N[5]-2:	C[6]-4:C[6]-4:C-3:	C[6](C[5,6]C[5,6]N[5])(C[6a]C[6a]2)(N[6]C[6]C)(H)	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6a]N[6]H)(N[5]C[5,6a])	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(COO)	C[6](C[5,6]C[5,6]N[5])(C[6a]C[6a]2)(N[6]C[6]C)(H){1|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6a]N[6]H)(N[5]C[5,6a]){1|C<4>,2|H<1>,5|C<3>}	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(COO){1|N<2>,2|H<1>,3|C<3>}	107.7200	0.000	1	107.7200	0.000	1	107.7200	0.000	1	107.7200	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:3:1:	3:4:4:	4:3:3:	C[5,6]-3:C[6a]-3:N[6]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[6]-4:C[6]-3:C-3:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]C[6]C)(H)	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6a]N[6]H)(C[5]C[5,6a]HH)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]C[6]C)(H){4|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6a]N[6]H)(C[5]C[5,6a]HH){1|H<1>,6|C<3>}	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(CCO){1|C<4>,1|H<1>,5|C<3>}	107.4800	0.000	1	107.4800	0.000	1	107.4800	0.000	1	107.4800	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:4:1:	3:4:4:	3:4:3:	C[5,6]-3:N[6]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6,6a]-3:C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]C)(CCHH)(H)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[5]HH)(C[6]N[6]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(COO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]C)(CCHH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[5]HH)(C[6]N[6]CH){1|S<4>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:4:4:	3:4:2:	4:3:1:	C[5,6]-3:N[6]-3:C-4:C-4:	N[5,6]-3:C[6]-4:N[5]-2:	C[6]-4:C[6]-3:H-1:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]H)(CH3)2	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]CC)(N[5]C[5])	N[6](C[6]C[5,6]CC)(C[6]C[6]O)(H)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]CC)(N[5]C[5]){1|C<3>,1|H<1>,1|O<1>,4|C<4>}	N[6](C[6]C[5,6]CC)(C[6]C[6]O)(H){1|N<2>,1|N<3>,2|C<4>}	109.7620	0.000	1	109.7620	0.000	1	109.7620	0.000	1	109.7620	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP2	C[6]	C[5,6]	N[6]	3:3:4:4:	4:2:4:	4:4:3:	C[5,6]-3:N[6]-3:C-4:C-4:	C[5,6]-4:N[5]-2:C[6]-4:	C[6]-4:C[6]-4:C-3:	C[6](C[5,6]C[5,6]N[5])(N[6]C[6]C)(CCHH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a])(C[6]N[6]CC)	N[6](C[6]C[5,6]CC)(C[6]C[6]HH)(COO)	C[6](C[5,6]C[5,6]N[5])(N[6]C[6]C)(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a])(C[6]N[6]CC){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[5,6]CC)(C[6]C[6]HH)(COO){1|C<4>,1|N<2>,2|H<1>}	105.0510	0.000	1	105.0510	0.000	1	105.0510	0.000	1	105.0510	0.000	1	108.7461	5.771	7	107.6881	8.499	10
466	818	856	6:SP3_SP2_SP3	C[3x6]	C[5,6,6]	N[6,6]	3:4:3:1:	3:4:3:	4:2:3:	C[5,6,6]-3:C[6,6]-4:N[6,6]-3:H-1:	C[5,6,6]-3:C[3x6]-4:C[5]-3:	C[3x6]-4:O[6,6]-2:C-3:	C[3x6](C[5,6,6]C[5,6,6]C[5])(C[6,6]C[5,6,6]HH)(N[6,6]O[6,6]C)(H)	C[5,6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6]N[6,6]H)(C[5]O[5]O)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[5,3x6])(COO)	C[3x6](C[5,6,6]C[5,6,6]C[5])(C[6,6]C[5,6,6]HH)(N[6,6]O[6,6]C)(H){1|O<1>,1|O<2>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6]N[6,6]H)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[5,3x6])(COO){2|C<3>,2|C<4>,2|H<1>}	103.9750	0.518	2	103.9750	0.268	2	103.9750	0.268	2	103.9750	0.268	2	105.2672	2.372	4	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[3x6]	C[5,6,6]	N[6,6]	3:4:3:4:	4:4:2:	4:4:4:	C[5,6,6]-3:C[6,6]-4:N[6,6]-3:C-4:	C[5,6,6]-4:C[3x6]-4:N[5]-2:	C[3x6]-4:C[6]-4:C[6]-4:	C[3x6](C[5,6,6]C[5,6,6]N[5])(C[6,6]C[6]2O)(N[6,6]C[6]2)(CH3)	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[3x6]C[6,6]N[6,6]C)(N[5]C[5,6a])	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)2	C[3x6](C[5,6,6]C[5,6,6]N[5])(C[6,6]C[6]2O)(N[6,6]C[6]2)(CH3){1|C<4>,4|C<3>,7|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[6]2)(C[3x6]C[6,6]N[6,6]C)(N[5]C[5,6a]){1|O<2>,2|H<1>,3|C<3>,4|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	106.5595	0.409	2	106.5595	0.168	2	106.5595	0.168	2	106.5595	0.168	2	105.2672	2.372	4	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[3x6]	C[5,6]	N[4x6]	3:3:4:1:	4:4:2:	4:4:4:	N[4x6]-3:C[5,6]-3:C[6,6]-4:H-1:	C[5,5,6]-4:C[3x6]-4:N[5]-2:	C[5,3x6]-4:C[3x6]-4:C[6,6]-4:	C[3x6](N[4x6]C[5,3x6]C[6,6])(C[5,6]C[5,5,6]N[5])(C[6,6]C[3x6]HH)(H)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[3x6]C[6,6]N[4x6]H)(N[5]C[5,6a])	N[4x6](C[5,3x6]C[5,6,6]C[5,6]H)(C[3x6]C[5,6]C[6,6]H)(C[6,6]C[6,6]CH)	C[3x6](N[4x6]C[5,3x6]C[6,6])(C[5,6]C[5,5,6]N[5])(C[6,6]C[3x6]HH)(H){2|C<3>,3|H<1>,5|C<4>}	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[3x6]C[6,6]N[4x6]H)(N[5]C[5,6a]){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	N[4x6](C[5,3x6]C[5,6,6]C[5,6]H)(C[3x6]C[5,6]C[6,6]H)(C[6,6]C[6,6]CH){1|N<2>,4|C<4>,6|H<1>}	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6,6]	C[5,6,6]	N[3x6]	3:3:4:4:	4:4:2:	4:4:4:	C[5,6,6]-3:N[3x6]-3:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:N[5]-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]N[5])(N[3x6]C[6,6]2)(CH3)2	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]N[3x6]CC)(N[5]C[5,6a])	N[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]HH)2	C[6,6](C[5,6,6]C[5,3x6]N[5])(N[3x6]C[6,6]2)(CH3)2{1|C<4>,3|C<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]N[3x6]CC)(N[5]C[5,6a]){2|C<4>,2|H<1>,3|C<3>}	N[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]HH)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	106.6140	0.000	1	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6,6]	C[5,6]	N[6,6]	4:3:3:1:	4:4:2:	4:4:4:	C[5,6]-4:C[5,6]-3:N[6,6]-3:H-1:	C[6,6]-4:C[5,6]-4:N[5]-2:	C[6,6]-4:C[6]-4:C[6]-4:	C[6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(H)	C[5,6](C[6,6]C[5,6]N[6,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5])	N[6,6](C[6,6]C[5,6]2H)(C[6]C[6]HH)2	C[6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(H){2|O<2>,5|C<4>,5|H<1>}	C[5,6](C[6,6]C[5,6]N[6,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<4>,5|H<1>}	N[6,6](C[6,6]C[5,6]2H)(C[6]C[6]HH)2{1|N<2>,2|C<4>,2|O<2>,4|H<1>}	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	107.6790	0.000	1	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	N[5,6]-3:C[6]-4:N[5]-2:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]S)(H)2	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]HH)(N[5]N[5])	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]HH)(N[5]N[5]){1|C<4>,1|H<1>,1|N<2>,1|S<4>,2|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	109.0585	1.452	2	109.0585	2.107	2	109.0585	2.107	2	109.0585	2.107	2	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	3:4:3:	4:4:3:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6,6]-4:C[6]-4:S-3:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6]S)(H)2	C[5,6](C[5,6]C[6,6]C[5])(C[6]N[6]HH)(C[5]C[5]H)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6]C[5])(C[6]N[6]HH)(C[5]C[5]H){1|O<1>,1|S<3>,2|C<4>,2|H<1>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(SCO){1|C<4>,4|C<3>}	112.7430	0.462	2	112.7430	0.214	2	112.7430	0.214	2	112.7430	0.214	2	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	3:4:4:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]S)(H)2	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CN)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]S)(H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CN)(C[6]N[6]HH){1|C<4>,1|S<4>,2|C<3>,2|N<3>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|N<3>}	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-4:C[5,5]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,6,6]C[5,5])(N[6]C[6]S)(H)2	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,5]C[5,5]N[5])(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5,5])(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,5]C[5,5]N[5])(C[6]N[6]HH){2|C<4>,2|S<4>,3|C<3>,5|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	110.9180	0.000	1	110.9180	0.000	1	110.9180	0.000	1	107.2455	6.695	4	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-4:C[5]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[5]C[5,6a]Br)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[5]C[5,6a]Br)(C[6]N[6]HH){1|O<2>,1|S<4>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	105.4410	0.000	1	105.4410	0.000	1	106.0213	1.051	3	107.2455	6.695	4	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-4:C[5]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[5]C[5,6a]Cl)(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(C[5]C[5,6a]Cl)(C[6]N[6]HH){1|O<2>,1|S<4>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	105.4180	0.000	1	105.4180	0.000	1	106.0213	1.051	3	107.2455	6.695	4	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,6,6]-4:C[5]-3:C[6]-4:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	C[5,6](C[5,6,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]C[6a])(C[6]N[6]HH)	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]C[6a])(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<4>,6|C<3>}	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	107.2050	0.000	1	107.2050	0.000	1	106.0213	1.051	3	107.2455	6.695	4	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:1:1:	4:4:3:	4:4:4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C[6]-4:S-4:	C[6](C[5,6]C[5,5,6]C[5])(N[6]C[6]S)(H)2	C[5,6](C[5,5,6]C[5,6a]C[5,5]C[6])(C[6]N[6]HH)(C[5]N[5]H)	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]C[5])(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6a]C[5,5]C[6])(C[6]N[6]HH)(C[5]N[5]H){1|C<4>,1|N<3>,2|C<3>,2|S<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	107.6710	0.000	1	107.6710	0.000	1	107.6710	0.000	1	107.6710	0.000	1	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:3:1:	3:4:3:	4:4:1:	C[5,6]-3:N[6]-3:C[6]-3:H-1:	N[5,6]-3:C[6]-4:N[5]-3:	C[6,6]-4:C[6]-4:H-1:	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H)	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6,6]H)(C[6]C[6]2)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]N[6]H)(N[5]C[5]C){2|C<4>,3|C<3>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6]H)(H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	108.2510	2.563	2	108.2510	6.567	2	108.2510	6.567	2	108.2510	6.567	2	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:3:1:	3:4:4:	3:4:4:	C[5,6]-3:N[6]-3:C[6a]-3:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[6]-4:S-4:	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,5a]C[6,6a])(C[6]C[6a]N[6]H)(C[5]C[5,5a]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H){4|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,5a]C[6,6a])(C[6]C[6a]N[6]H)(C[5]C[5,5a]HH){1|N<3>,1|S<4>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	109.3020	0.000	1	109.3020	0.000	1	109.3020	0.000	1	109.3020	0.000	1	108.8136	5.545	14	107.9896	6.071	21
466	818	856	6:SP3_SP2_SP3	C[6]	C[5,6]	N[6]	3:3:3:1:	4:4:3:	4:4:2:	C[5,6]-3:C[6a]-3:N[6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:S-4:O[6]-2:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]O[6]S)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]N[6]H)(C[5]C[6a]C[5])	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6])	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]O[6]S)(H){2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]N[6]H)(C[5]C[6a]C[5]){1|O<1>,1|O<2>,1|S<4>,4|C<3>,4|H<1>}	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,2|H<1>,3|C<3>}	108.8290	0.000	1	108.8290	0.000	1	108.8290	0.000	1	108.8290	0.000	1	108.8136	5.545	14	107.9896	6.071	21
466	818	880	0:SP3_SP2_SP3	C[6]	C[5,6]	Si	3:4:4:1:	3:4:3:	4:4:4:4:	C[5,6]-3:C[6]-4:Si-4:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C-4:C-4:C-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(SiC3)(H)	C[5,6](C[5,6]C[5a,6]C[5])(C[6]C[6]SiH)(C[5]O[5]O)	Si(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(SiC3)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6]C[5a,6]C[5])(C[6]C[6]SiH)(C[5]O[5]O){2|C<3>,4|H<1>}	Si(C[6]C[5,6]C[6]H)(CH3)3	110.6240	0.000	1	110.6240	0.000	1	111.4435	1.343	2	111.4435	1.343	2	111.4435	1.343	2	111.4435	1.343	2
466	818	880	0:SP3_SP2_SP3	C[6]	C[5,6]	Si	3:4:4:1:	3:4:3:	4:4:4:4:	C[5,6]-3:C[6]-4:Si-4:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C-4:C-4:C-4:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6a]HH)(SiC3)(H)	C[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]SiH)(C[5]N[5]O)	Si(C[6]C[5,6]C[6]H)(CH3)3	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6a]HH)(SiC3)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]SiH)(C[5]N[5]O){1|C<4>,2|C<3>,4|H<1>}	Si(C[6]C[5,6]C[6]H)(CH3)3	112.2630	0.000	1	112.2630	0.000	1	111.4435	1.343	2	111.4435	1.343	2	111.4435	1.343	2	111.4435	1.343	2
466	818	893	0:SP3_SP2_SP2	C[6]	C[5,6]	O	3:4:2:1:	3:4:3:	4:3:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH)(OC)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[6]C[6]HO)(C[5]O[5]O)	O(C[6]C[5,6]C[6]H)(CCO)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH)(OC)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[5,6]C[6,6]C[5])(C[6]C[6]HO)(C[5]O[5]O){1|O<2>,3|C<4>,3|H<1>}	O(C[6]C[5,6]C[6]H)(CCO)	106.3350	0.000	1	106.3350	0.000	1	106.3350	0.000	1	106.3350	0.000	1	109.4857	6.481	4	109.4857	6.481	4
466	818	893	0:SP3_SP2_SP2	C[6]	C[5,6]	O	3:4:2:1:	3:4:4:	4:3:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OC)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(CCO)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OC)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO){3|H<1>,4|C<4>}	O(C[6]C[5,6]C[6]H)(CCO)	110.5370	0.000	1	110.5370	0.000	1	110.5370	0.000	1	110.5370	0.000	1	109.4857	6.481	4	109.4857	6.481	4
466	818	893	0:SP3_SP2_SP2	C[6]	C[5,6]	O	3:4:2:1:	4:4:3:	4:3:	C[5,6]-3:C[5,6]-4:O-2:H-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-3:	C[6](C[5,6]C[5,6,6]C[5])(C[5,6]C[5,6]C[5]H)(OC)(H)	C[5,6](C[5,6,6]C[6,6]2O[5])(C[6]C[5,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]2H)(CCO)	C[6](C[5,6]C[5,6,6]C[5])(C[5,6]C[5,6]C[5]H)(OC)(H){1|O<2>,3|C<3>,5|C<4>}	C[5,6](C[5,6,6]C[6,6]2O[5])(C[6]C[5,6]HO)(C[5]C[5]C){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(C[6]C[5,6]2H)(CCO)	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	109.4857	6.481	4	109.4857	6.481	4
466	818	893	0:SP3_SP2_SP2	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:3:	C[6,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-3:	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OC)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]C[6,6]H)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OC)(H){1|C<3>,2|H<1>,2|O<2>,5|C<4>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<4>}	O(C[6]C[5,6]C[6,6]H)(CCO)	108.7740	0.000	1	108.7740	0.000	1	108.7740	0.000	1	108.7740	0.000	1	109.4857	6.481	4	109.4857	6.481	4
466	818	893	0:SP3_SP2_SP3	C[6,6]	C[5,6]	O	3:4:4:2:	4:4:3:	4:1:	C[5,6]-3:C[6,6]-4:C[6]-4:O-2:	C[6,6]-4:C[5,6]-4:C[5]-3:	C[6,6]-4:H-1:	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2C)(C[6]C[6]HH)(OH)	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]H)	O(C[6,6]C[5,6]C[6,6]C[6])(H)	C[6,6](C[5,6]C[5,6]C[5])(C[6,6]C[6]2C)(C[6]C[6]HH)(OH){1|O<1>,5|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	O(C[6,6]C[5,6]C[6,6]C[6])(H)	109.5450	0.000	1	109.5450	0.000	1	109.5450	0.000	1	109.5450	0.000	1	107.4615	8.682	2	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6,6]	C[5,6]	O	4:3:4:2:	4:4:3:	4:1:	C[6,6]-4:C[5,6]-3:C[6]-4:O-2:	C[6,6]-4:C[5,6]-4:C[5]-3:	C[6,6]-4:H-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OH)	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])	O(C[6,6]C[5,6]C[6,6]C[6])(H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(OH){2|C<4>,4|C<3>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]){1|O<1>,2|C<4>,3|C<3>,7|H<1>}	O(C[6,6]C[5,6]C[6,6]C[6])(H)	105.3780	0.000	1	105.3780	0.000	1	105.3780	0.000	1	105.3780	0.000	1	107.4615	8.682	2	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6,6]	O	3:3:3:2:	4:3:4:	4:4:	C[5,6,6]-3:C[6a]-3:C[6]-3:O-2:	C[5,5,6]-4:C[5,6,6]-3:C[6]-4:	C[6]-4:C-4:	C[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H)(OC)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6]C[6a]C[6]O)	O(C[6]C[5,6,6]C[6a]C[6])(CH3)	C[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H)(OC){3|C<3>,3|C<4>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6]C[6a]C[6]O){1|O<2>,5|C<3>,5|H<1>}	O(C[6]C[5,6,6]C[6a]C[6])(CH3)	111.2565	0.060	2	111.2565	0.004	2	111.2565	0.004	2	111.2565	0.004	2	110.2483	3.051	3	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6,6]	O	3:4:2:1:	4:3:4:	4:4:	C[5,6,6]-3:C[6,6]-4:O-2:H-1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:	C[6]-4:C-4:	C[6](C[5,6,6]C[5,5,6,6]C[5,6])(C[6,6]C[6,6]C[6]C)(OC)(H)	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(C[6]C[6,6]HO)	O(C[6]C[5,6,6]C[6,6]H)(CH3)	C[6](C[5,6,6]C[5,5,6,6]C[5,6])(C[6,6]C[6,6]C[6]C)(OC)(H){1|H<1>,2|O<2>,7|C<4>}	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(C[6]C[6,6]HO){1|C<3>,3|H<1>,5|C<4>}	O(C[6]C[5,6,6]C[6,6]H)(CH3)	108.2320	0.000	1	108.2320	0.000	1	108.2320	0.000	1	108.2320	0.000	1	110.2483	3.051	3	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:2:2:1:	4:4:3:	4:4:	C[5,6]-3:O[6]-2:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-4:	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H)	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]O[6]HO)(C[5]C[5]C)	O(C[6]C[5,6]O[6]H)(CH3)	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]O[6]HO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[6]C[5,6]O[6]H)(CH3)	107.0380	0.000	1	107.0380	0.000	1	107.5087	0.166	3	107.5087	0.166	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:2:2:1:	4:4:3:	4:4:	C[5,6]-3:O[6]-2:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-4:	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H)	C[5,6](C[5,6]C[6,6]O[5]O)(C[6]O[6]HO)(C[5]C[5]C)	O(C[6]C[5,6]O[6]H)(CH3)	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[6,6]O[5]O)(C[6]O[6]HO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[6]C[5,6]O[6]H)(CH3)	107.7440	0.000	2	107.7440	0.000	2	107.5087	0.166	3	107.5087	0.166	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]HH)(OH)	C[5,6](C[6]C[6a]C[6]O)(C[5,6]N[5]S[6])(C[5]C[5,5]C)	O(C[6]C[5,6]C[6a]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]HH)(OH){1|N<2>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[6]C[6a]C[6]O)(C[5,6]N[5]S[6])(C[5]C[5,5]C){2|H<1>,5|C<3>}	O(C[6]C[5,6]C[6a]C[6])(H)	111.7833	0.653	3	111.7833	0.426	3	111.7833	0.426	3	111.7833	0.426	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:3:4:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6,6a]-3:C[5,6]-3:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6,6a]C[5,6])(C[6]C[6]HH)(OH)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[6,6a]C[5,6])(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6,6a]C[5,6])(C[6]C[6]HH)(OH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[6,6a]C[5,6])(C[6]C[6]HO){2|C<4>,3|H<1>,4|C<3>}	O(C[6]C[5,6]C[6]H)(H)	108.3572	1.692	4	108.3572	2.861	4	108.3572	2.861	4	108.3572	2.861	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(OH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HO)(C[5]C[5]O)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(OH)(H){1|C<3>,1|O<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HO)(C[5]C[5]O){1|O<1>,3|H<1>,4|C<4>}	O(C[6]C[5,6]C[6]H)(H)	111.8740	0.000	1	111.8740	0.000	1	111.0015	2.794	4	111.0015	2.794	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:4:3:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(OH)(H)	C[5,6](C[5,6]C[5]O[6])(C[6]C[6]HO)(C[5]N[5]O)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[5,6](C[5,6]C[5]O[6])(C[6]C[6]HO)(C[5]N[5]O){1|C<3>,2|C<4>,2|O<2>}	O(C[6]C[5,6]C[6]H)(H)	110.7107	1.919	3	110.7107	3.683	3	111.0015	2.794	4	111.0015	2.794	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(OH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CO)(OH)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(C[6]C[5,6]C[6]H)(H)	109.9445	0.107	4	109.9445	0.011	4	110.3295	0.375	6	110.3295	0.375	6	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]ClH)(OH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]ClH)(OH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]C[6]HO){1|Cl<1>,1|C<4>,1|O<2>,4|H<1>}	O(C[6]C[5,6]C[6]H)(H)	110.9240	0.000	1	110.9240	0.000	1	110.3295	0.375	6	110.3295	0.375	6	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HO)(OH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HO)(OH)(H){1|Cl<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(C[6]C[5,6]C[6]H)(H)	111.2750	0.000	1	111.2750	0.000	1	110.3295	0.375	6	110.3295	0.375	6	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	4:3:4:	4:1:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6,6]-4:C[5]-3:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(OH)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]H)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(OH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]H)(C[6]C[6]HO){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	O(C[6]C[5,6]C[6]H)(H)	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	4:3:4:	4:4:	C[5,6]-3:C[6]-4:O-2:H-1:	C[5,6,6]-4:C[5]-3:C[6]-4:	C[6]-4:Si-4:	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(OSi)(H)	C[5,6](C[5,6,6]C[5a,6]O[5,6]C[6])(C[5]C[5,6]H)(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(SiC3)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(OSi)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5a,6]O[5,6]C[6])(C[5]C[5,6]H)(C[6]C[6]HO){2|C<3>,2|C<4>,5|H<1>}	O(C[6]C[5,6]C[6]H)(SiC3)	110.9190	0.000	1	110.9190	0.000	1	110.9190	0.000	1	110.0395	1.547	2	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:2:1:	4:3:4:	4:4:	C[5,6]-3:C[6]-4:O-2:H-1:	P[5]-4:C[5,6]-3:C[6]-4:	C[6]-4:C-4:	C[6](C[5,6]C[5,6]P[5])(C[6]C[6a]C[6]H)(OC)(H)	C[5,6](P[5]C[6a]C[5]W)(C[5,6]C[5]C[6])(C[6]C[6]HO)	O(C[6]C[5,6]C[6]H)(CH3)	C[6](C[5,6]C[5,6]P[5])(C[6]C[6a]C[6]H)(OC)(H){1|C<4>,1|W<6>,2|H<1>,5|C<3>}	C[5,6](P[5]C[6a]C[5]W)(C[5,6]C[5]C[6])(C[6]C[6]HO){2|C<4>,3|C<3>,4|H<1>}	O(C[6]C[5,6]C[6]H)(CH3)	109.1600	0.000	1	109.1600	0.000	1	109.1600	0.000	1	110.0395	1.547	2	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:4:2:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C[5,6](C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6]C[5]H)(C[6]C[6]CO)	O(C[6]C[5,6]C[6]C)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6]C[5]H)(C[6]C[6]CO){1|C<3>,3|H<1>,4|C<4>,4|O<2>}	O(C[6]C[5,6]C[6]C)(H)	108.2580	0.000	1	108.2580	0.000	1	106.4340	4.895	3	106.4340	4.895	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:4:2:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]2H)(C[6]C[6]CO)	O(C[6]C[5,6]C[6]C)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]2H)(C[6]C[6]CO){1|C<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	O(C[6]C[5,6]C[6]C)(H)	103.9730	0.000	1	105.5220	4.799	2	106.4340	4.895	3	106.4340	4.895	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	3:4:4:2:	3:4:4:	4:1:	C[5,6]-3:C[6]-4:C-4:O-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]2H)(C[6]C[6]CO)	O(C[6]C[5,6]C[6]C)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)(OH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]2H)(C[6]C[6]CO){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	O(C[6]C[5,6]C[6]C)(H)	107.0710	0.000	1	105.5220	4.799	2	106.4340	4.895	3	106.4340	4.895	3	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	3:4:4:	4:1:	C[5,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(OH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[5,6]HO)(C[5]O[5]HH)	O(C[6]C[5,6]2H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(OH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[5,6]HO)(C[5]O[5]HH){1|H<1>,1|O<1>,4|C<4>}	O(C[6]C[5,6]2H)(H)	110.9765	0.129	2	110.9765	0.017	2	110.9765	0.017	2	110.9765	0.017	2	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:1:	C[5,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(OH)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[5,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]2H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(OH)(H){2|C<3>,2|O<2>,5|C<4>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[5,6]HO)(C[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(C[6]C[5,6]2H)(H)	112.7950	0.000	1	112.7950	0.000	1	113.3940	0.718	2	111.2837	6.513	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:1:	C[5,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5,6]C[5])(OH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]2H)(H)	C[6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5,6]C[5])(OH)(H){3|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HO)(C[5]C[5]C){1|O<2>,4|C<4>,4|H<1>}	O(C[6]C[5,6]2H)(H)	113.9930	0.000	1	113.9930	0.000	1	113.3940	0.718	2	111.2837	6.513	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:1:	C[6,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OH)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]C[6,6]H)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OH)(H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HO)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<4>}	O(C[6]C[5,6]C[6,6]H)(H)	108.4630	0.000	1	108.4630	0.000	1	109.1735	1.010	2	111.2837	6.513	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:1:	C[6,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OH)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]C[6,6]H)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OH)(H){1|C<3>,2|H<1>,2|O<2>,5|C<4>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<4>}	O(C[6]C[5,6]C[6,6]H)(H)	109.8840	0.000	1	109.8840	0.000	1	109.1735	1.010	2	111.2837	6.513	4	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:2:1:	4:4:3:	4:4:	C[6,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OC)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C)	O(C[6]C[5,6]C[6,6]H)(CH3)	C[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[5])(OC)(H){1|C<3>,1|H<1>,3|O<2>,5|C<4>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]HO)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<4>}	O(C[6]C[5,6]C[6,6]H)(CH3)	110.2360	0.000	1	110.2360	0.000	1	110.2360	0.000	1	110.2360	0.000	1	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:3:2:	4:4:2:	4:1:	C[6,6]-4:C[5,6]-3:C-3:O-2:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[6]-4:H-1:	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH)	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(C[6]C[6,6]CO)(N[5]C[5,6a])	O(C[6]C[5,6]C[6,6]C)(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(C[6]C[6,6]CO)(N[5]C[5,6a]){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	O(C[6]C[5,6]C[6,6]C)(H)	108.6480	0.000	1	108.6480	0.000	1	108.6480	0.000	1	108.6480	0.000	1	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5,6]	O	4:3:4:2:	4:4:3:	4:4:	C[6,6]-4:C[5,6]-3:C-4:O-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C-4:	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]C[5])(CH3)(OC)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]CO)(C[5]C[5]H)	O(C[6]C[5,6]C[6,6]C)(CH3)	C[6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]C[5])(CH3)(OC){3|H<1>,3|O<2>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]CO)(C[5]C[5]H){1|O<2>,2|C<4>,4|H<1>}	O(C[6]C[5,6]C[6,6]C)(CH3)	110.1240	1.459	2	110.1240	2.130	2	110.1240	2.130	2	110.1240	2.130	2	109.8488	4.205	36	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5]	O	2:4:3:2:	4:3:2:	4:4:	O[6]-2:C[6]-4:C[5]-3:O-2:	C[6]-4:N[5]-3:N[5]-2:	C[6]-4:C-4:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(C[5]N[5]2)(OC)	C[5](C[6]C[6]O[6]O)(N[5]C[5]H)(N[5]C[5])	O(C[6]C[5]C[6]O[6])(CH3)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(C[5]N[5]2)(OC){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6]C[6]O[6]O)(N[5]C[5]H)(N[5]C[5]){1|C<3>,1|O<2>,6|H<1>}	O(C[6]C[5]C[6]O[6])(CH3)	111.4360	0.000	1	111.4360	0.000	1	111.4360	0.000	1	111.4360	0.000	1	108.5330	7.237	7	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5]	O	3:4:4:2:	4:3:3:	4:1:	C[5]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:C[5]-3:N[5]-3:	C[6]-4:H-1:	C[6](C[5]C[5]N[5])(C[6]C[6]HH)2(OH)	C[5](C[6]C[6]2O)(C[5]N[5]Pd)(N[5]N[5]C)	O(C[6]C[5]C[6]2)(H)	C[6](C[5]C[5]N[5])(C[6]C[6]HH)2(OH){1|Pd<4>,1|N<2>,1|N<3>,2|C<4>,4|H<1>}	C[5](C[6]C[6]2O)(C[5]N[5]Pd)(N[5]N[5]C){3|C<4>,4|H<1>}	O(C[6]C[5]C[6]2)(H)	107.1845	2.766	4	107.1845	7.653	4	107.1845	7.653	4	107.1845	7.653	4	108.5330	7.237	7	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5]	O	3:4:4:2:	4:4:3:	4:1:	C[5]-3:C[6]-4:C[6]-4:O-2:	C[5,5]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:	C[6](C[5]C[5,5]C[5])(C[6]C[6]CH)2(OH)	C[5](C[5,5]C[5,5]O[5]C)(C[6]C[6]2O)(C[5]C[5]H)	O(C[6]C[5]C[6]2)(H)	C[6](C[5]C[5,5]C[5])(C[6]C[6]CH)2(OH){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[6]C[6]2O)(C[5]C[5]H){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	O(C[6]C[5]C[6]2)(H)	110.6900	0.000	1	110.6900	0.000	1	110.6900	0.000	1	110.6900	0.000	1	108.5330	7.237	7	109.5824	4.808	48
466	818	893	0:SP3_SP2_SP3	C[6]	C[5]	O	4:4:3:2:	4:4:3:	4:4:	C[6]-4:C[6]-4:C[5]-3:O-2:	C[5]-4:C[6]-4:C[5]-3:	C[6]-4:Si-4:	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(C[5]C[5]2)(OSi)	C[5](C[5]C[5]CO)(C[6]C[6]2O)(C[5]C[5]H)	O(C[6]C[5]C[6]2)(SiC3)	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(C[5]C[5]2)(OSi){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C[5](C[5]C[5]CO)(C[6]C[6]2O)(C[5]C[5]H){1|O<2>,4|H<1>,5|C<4>}	O(C[6]C[5]C[6]2)(SiC3)	108.8670	0.000	1	108.8670	0.000	1	108.8670	0.000	1	108.8670	0.000	1	108.5330	7.237	7	109.5824	4.808	48
466	818	914	0:SP3_SP2_SP2	C[6,6]	C[5,6]	N[6]	3:4:2:1:	4:4:2:	4:3:	C[5,6]-3:C[6,6]-4:N[6]-2:H-1:	C[5,3x6]-4:C[6,6]-4:N[5]-2:	C[6,6]-4:C[6]-3:	C[6,6](C[5,6]C[5,3x6]N[5])(C[6,6]C[4x6]HH)(N[6]C[6])(H)	C[5,6](C[5,3x6]C[5,6a]C[4x6]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a])	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[3x6]H)	C[6,6](C[5,6]C[5,3x6]N[5])(C[6,6]C[4x6]HH)(N[6]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,3x6]C[5,6a]C[4x6]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a]){2|C<4>,4|C<3>,5|H<1>}	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[3x6]H){1|N<2>,2|H<1>,4|C<4>}	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1
466	818	930	0:SP3_SP2_SP2	C[6,6]	C[5,6]	C	3:3:4:3:	4:3:2:	4:4:1:	C[5,6]-3:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[5,6]-3:O[5]-2:	C[6,6]-4:C-4:O-1:	C[6,6](C[5,6]C[5,6]O[5])(C[6,6]C[6,6]O)(C[6]C[6]CC)(CCO)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(O[5]C[5])	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C[6,6](C[5,6]C[5,6]O[5])(C[6,6]C[6,6]O)(C[6]C[6]CC)(CCO){1|C<3>,1|H<1>,5|C<4>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(O[5]C[5]){2|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	109.2407	0.558	3	109.2407	0.311	3	109.2407	0.311	3	109.2407	0.311	3	109.2407	0.311	3	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:3:3:3:	3:3:4:	4:2:1:	C[5,6]-3:C[6,6a]-3:C-3:C-3:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6,6a]CC)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2{1|H<1>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6,6a]CC){1|P<4>,4|C<3>,4|H<1>}	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	111.3905	1.213	2	111.3905	1.471	2	111.3905	1.471	2	111.3905	1.471	2	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO){1|N<3>,2|O<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O){5|C<3>}	C(C[6]C[5,6]2C)(OC)(O)	109.9470	1.394	2	109.9470	1.944	2	109.2913	1.223	4	108.9758	1.415	5	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[5,6]CC)(C[5]C[5,6a]O){5|C<3>}	C(C[6]C[5,6]2C)(OC)(O)	108.6820	0.000	1	108.6820	0.000	1	109.2913	1.223	4	108.9758	1.415	5	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO)	C[5,6](C[5,6]C[5]N[6])(C[6]C[5,6]CC)(C[5]C[5]O)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[5,6](C[5,6]C[5]N[6])(C[6]C[5,6]CC)(C[5]C[5]O){3|C<3>,4|H<1>}	C(C[6]C[5,6]2C)(OC)(O)	108.5890	0.000	1	108.5890	0.000	1	109.2913	1.223	4	108.9758	1.415	5	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5,6]-3:C[6,6]-3:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO)	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CC)(C[5]C[5,6a]O)	C(C[6]C[5,6]C[6,6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6]CC)(C[5]C[5,6a]O){5|C<3>}	C(C[6]C[5,6]C[6,6]C)(OC)(O)	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	108.9758	1.415	5	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:3:1:	3:4:4:	4:2:1:	C[5,6]-3:S[6]-4:C-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	C[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]S[6]CH)	C(C[6]C[5,6]S[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]S[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[6]C[5,6]S[6]H)(OC)(O)	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:3:1:	3:4:4:	4:3:1:	C[5,6]-3:S[6]-4:C-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H)	C[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]S[6]CH)	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]S[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	113.3170	0.000	1	113.3170	0.000	1	113.3170	0.000	1	113.3170	0.000	1	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:3:3:	4:4:3:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6]CC)(C[5]C[5]H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	110.3492	2.227	4	110.3492	4.961	4	110.3492	4.961	4	110.6451	3.256	8	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:3:3:	4:4:3:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[6]C[6]CC)(C[5]C[5]H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[6]C[6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	111.5230	1.908	2	111.5230	3.640	2	111.5230	3.640	2	110.6451	3.256	8	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:3:3:	4:4:3:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	110.3590	1.488	2	110.3590	2.213	2	110.3590	2.213	2	110.6451	3.256	8	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	3:4:4:3:	3:4:2:	4:2:1:	C[5,6]-3:C[6]-4:C-4:C-3:	C[5,6,6]-3:C[6]-4:O[5]-2:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO)	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[6]C[6]CC)(O[5]C[5])	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[6]C[6]CC)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]C)(OC)(O)	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	110.7719	3.954	19	110.5631	3.708	22
466	818	930	0:SP3_SP2_SP2	C[6]	C[5,6]	C	4:3:3:2:	4:4:2:	4:2:1:	C[6,6]-4:C[5,6]-3:C-3:O-2:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH)	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(C[6]C[6,6]CO)(N[5]C[5,6a])	C(C[6]C[5,6]C[6,6]O)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(C[6]C[6,6]CO)(N[5]C[5,6a]){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6,6]O)(OC)(O)	113.8570	0.000	1	113.8570	0.000	1	113.8570	0.000	1	113.8570	0.000	1	110.7719	3.954	19	110.5631	3.708	22