466	466	899	0:SP3_SP-NON_SP3	C[6]	C[6]	C	4:2:1:1:	4:4:2:1:	4:	C[6]-4:O[6]-2:C-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[6]C[6]O[6]H)	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	110.1840	7.198	3	110.1840	7.198	3
466	466	899	0:SP3_SP-NON_SP3	C[6]	C[6]	C	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-4:C-1:	C[6]-4:C[6]-4:F-1:H-1:	C[6]-4:	C[6](C[6]C[6]FH)2(CCHN)(C)	C[6](C[6]C[6]CC)(C[6]C[6]FH)(F)(H)	C(C[6]C[6]2C)	C[6](C[6]C[6]FH)2(CCHN)(C){1|C<4>,2|F<1>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]FH)(F)(H){1|C<4>,1|F<1>,3|H<1>}	C(C[6]C[6]2C)	108.6970	1.062	2	108.6970	1.128	2	108.6970	1.128	2	108.6970	1.128	2	110.1840	7.198	3	110.1840	7.198	3
466	466	902	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C[3]	4:4:4:3:	4:4:1:1:	4:3:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C[3]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:Si[3]-3:Si[3]-2:	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2)	C[6,6](C[3x6]C[6,6]2C[3])(C[3x6]C[6,6]2H)(H)2	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3])	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2){1|Si<4>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C[3])(C[3x6]C[6,6]2H)(H)2{1|Si<2>,1|Si<3>,2|C<4>,8|H<1>}	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3]){3|C<4>,6|H<1>}	111.3393	1.661	3	111.3393	2.759	3	111.3393	2.759	3	111.3393	2.759	3	111.3393	2.759	3	110.6256	2.815	7
466	466	902	0:SP3_SP2_SP3	C[6]	C[6]	C[3]	3:4:2:1:	4:4:2:1:	4:4:2:	C[3]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[3]-4:N[3]-2:	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H)	C[6](C[6]C[3]O[6]H)(C[6]O[6]HH)(OC)(H)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H){1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[3]O[6]H)(C[6]O[6]HH)(OC)(H){1|Si<4>,1|C<4>,1|N<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	108.7610	0.000	2	108.7610	0.000	2	108.7610	0.000	2	108.7610	0.000	2	110.0902	2.899	4	110.6256	2.815	7
466	466	902	0:SP3_SP2_SP3	C[6]	C[6]	C[3]	3:4:4:1:	4:4:1:1:	4:3:4:	C[3]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[3,6]-4:C[3]-3:C[6]-4:	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[6](C[6]C[3]C[6]H)(C[6]C[6]HH)(H)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,2|N<3>,5|H<1>}	C[6](C[6]C[3]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	111.4195	1.276	2	111.4195	1.629	2	111.4195	1.629	2	111.4195	1.629	2	110.0902	2.899	4	110.6256	2.815	7
466	466	902	6:SP3_SP2_SP3	C[6]	C[6]	C[3,6]	3:4:4:1:	4:4:4:1:	4:4:2:	C[3,6]-3:C[6]-4:C-4:H-1:	C[3]-4:C[6]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	C[6](C[3]C[3]O[3]C)(C[6]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C[6](C[3]C[3]O[3]C)(C[6]C[3,6]CH)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6]){2|C<4>,3|H<1>}	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1
466	466	903	6:SP3_SP2_SP3	C[6,6]	C[6]	Se[6,6]	3:4:4:1:	4:4:1:1:	4:4:1:	Se[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:Br-1:	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	Se[6,6](C[6,6]C[6]2H)2(Br)	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){1|Br<1>,2|C<4>,4|H<1>}	Se[6,6](C[6,6]C[6]2H)2(Br){2|Br<1>,2|C<4>,6|H<1>}	106.0535	4.253	4	106.0535	18.090	4	106.0535	18.090	4	106.8665	15.169	8	106.8665	15.169	8	110.8220	15.837	22
466	466	903	6:SP3_SP2_SP3	C[6,6]	C[6]	Se[6,6]	3:4:4:1:	4:4:1:1:	4:4:1:	Se[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:Br-1:	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(H)2	Se[6,6](C[6,6]C[6]2H)2(Br)	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(H)2{3|Br<1>,2|C<4>,2|H<1>}	Se[6,6](C[6,6]C[6]2H)2(Br){2|Br<1>,2|C<4>,6|H<1>}	107.6795	3.942	4	107.6795	15.543	4	107.6795	15.543	4	106.8665	15.169	8	106.8665	15.169	8	110.8220	15.837	22
466	466	903	6:SP3_SP2_SP3	C[6]	C[6]	Se[6,6]	3:4:1:1:	4:4:1:1:	6:4:4:	Se[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	Ga[4x6]-6:C[6]-4:C[6]-4:	C[6](Se[6,6]Ga[4x6]C[6])(C[6]C[6]HH)(H)2	C[6](C[6]Se[6,6]HH)2(H)2	Se[6,6](Ga[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2	C[6](Se[6,6]Ga[4x6]C[6])(C[6]C[6]HH)(H)2{2|Cl<1>,3|Se<3>,1|C<4>,4|H<1>}	C[6](C[6]Se[6,6]HH)2(H)2{1|Ga<6>,2|C<4>}	Se[6,6](Ga[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2{4|H<1>,6|C<4>}	113.3711	1.483	8	113.3711	2.199	8	113.3711	2.199	8	113.2612	2.281	12	113.2612	2.281	12	110.8220	15.837	22
466	466	903	6:SP3_SP2_SP3	C[6]	C[6]	Se[6,6]	3:4:1:1:	4:4:1:1:	6:4:4:	Se[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	In[4x6]-6:C[6]-4:C[6]-4:	C[6](Se[6,6]In[4x6]C[6])(C[6]C[6]HH)(H)2	C[6](C[6]Se[6,6]HH)2(H)2	Se[6,6](In[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2	C[6](Se[6,6]In[4x6]C[6])(C[6]C[6]HH)(H)2{2|Cl<1>,3|Se<3>,1|C<4>,4|H<1>}	C[6](C[6]Se[6,6]HH)2(H)2{1|In<6>,2|C<4>}	Se[6,6](In[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2{4|H<1>,6|C<4>}	113.0412	1.771	4	113.0412	3.137	4	113.0412	3.137	4	113.2612	2.281	12	113.2612	2.281	12	110.8220	15.837	22
466	466	903	6:SP3_SP2_SP3	C[6]	C[6]	Se[6]	3:4:1:1:	3:4:4:1:	3:4:4:	Se[6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:	C[6](Se[6]C[6,6a]C)(C[6]C[6]CH)(H)2	C[6](C[6]C[6,6a]O)(C[6]Se[6]HH)(CC[6a]HO)(H)	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)	C[6](Se[6]C[6,6a]C)(C[6]C[6]CH)(H)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]Se[6]HH)(CC[6a]HO)(H){1|C<4>,2|C<3>}	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	112.0085	1.382	2	112.0085	1.911	2	112.0085	1.911	2	112.0085	1.911	2	112.0085	1.911	2	110.8220	15.837	22
466	466	909	0:SP3_SP2_SP3	C[3x6]	C[6,6]	S	4:4:4:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:S-2:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-3:	C[3x6](C[6,6]C[3x6]HH)3(SC)	C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2S)(H)2	S(C[3x6]C[6,6]3)(CCO)	C[3x6](C[6,6]C[3x6]HH)3(SC){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2S)(H)2{2|C<4>,8|H<1>}	S(C[3x6]C[6,6]3)(CCO)	109.2667	4.388	6	109.2667	19.253	6	109.2667	19.253	6	109.2667	19.253	6	109.2667	19.253	6	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[3x6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[3x6]-4:O[6,6]-2:S-2:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:C[6a]-3:	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HS)(O[6,6]C[6,6])(H)	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HS)(O[6,6]C[6,6])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	112.3270	2.991	2	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[3x6]	S	4:4:2:1:	4:3:3:1:	4:3:	C[3x6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H)	C[3x6](C[6,6]C[6,6]HS)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(H)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3x6](C[6,6]C[6,6]HS)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(H){1|Br<1>,1|C<4>,2|H<1>,2|O<2>}	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	112.3270	2.991	2	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[6,6]	S	4:4:2:1:	4:4:1:1:	4:3:	C[3x6]-4:C[6,6]-4:S-2:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HS)(H)2	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HS)(H)2{1|Br<1>,1|H<1>,2|C<3>,2|O<2>}	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	108.7420	0.000	1	108.7420	0.000	1	108.7420	0.000	1	108.7420	0.000	1	109.4588	9.158	4	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[6,6]	S	4:4:2:1:	4:4:3:1:	4:3:	C[6,6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]2H)2(SC[6])(H)	C[6,6](C[6,6]C[6,6]HS)(C[6]C[6]HO)(C[6]C[6]O)(H)	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	C[6,6](C[6,6]C[6]2H)2(SC[6])(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]HS)(C[6]C[6]HO)(C[6]C[6]O)(H){2|C<4>,5|H<1>}	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	109.1150	0.000	1	109.1150	0.000	1	109.1150	0.000	1	109.1150	0.000	1	109.4588	9.158	4	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[6,6]	S	4:4:2:1:	4:4:4:1:	4:3:	C[6,6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]2H)2(SC[6])(H)	C[6,6](C[6,6]C[6,6]HS)(C[6]N[5a]C[6]H)(C[6]C[6]HH)(H)	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	C[6,6](C[6,6]C[6]2H)2(SC[6])(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]HS)(C[6]N[5a]C[6]H)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	109.4588	9.158	4	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[6,6]	S	4:4:4:2:	4:4:4:2:	4:2:	C[6,6]-4:C[6]-4:C[6]-4:S-2:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:N-2:	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(SN)	C[6,6](C[6,6]C[6]2S)(C[6]C[6]HH)2(OC)	S(C[6,6]C[6,6]C[6]2)(NO)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(SN){2|C<4>,8|H<1>}	C[6,6](C[6,6]C[6]2S)(C[6]C[6]HH)2(OC){2|C<4>,8|H<1>}	S(C[6,6]C[6,6]C[6]2)(NO)	106.3640	0.000	1	106.3640	0.000	1	106.3640	0.000	1	106.3640	0.000	1	109.4588	9.158	4	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6,6]	C[6]	S	4:4:4:2:	4:4:1:1:	4:2:	C[6,6]-4:C[6]-4:C[6]-4:S-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:N-2:	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(SN)	C[6](C[6,6]C[6,6]C[6]S)(C[6]C[6]HH)(H)2	S(C[6,6]C[6,6]C[6]2)(NO)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(SN){2|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]C[6]S)(C[6]C[6]HH)(H)2{1|O<2>,3|C<4>,4|H<1>}	S(C[6,6]C[6,6]C[6]2)(NO)	109.0705	0.596	2	109.0705	0.355	2	109.0705	0.355	2	109.0705	0.355	2	109.0705	0.355	2	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:2:2:1:	3:3:4:1:	4:3:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C)(C[6]O[6]HS)(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C)(C[6]O[6]HS)(H){2|C<3>,2|C<4>,2|H<1>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	107.9060	0.000	1	107.9060	0.000	1	107.9060	0.000	1	107.9060	0.000	1	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HS)(O[6]C[6])(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H){1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HS)(O[6]C[6])(H){1|H<1>,2|O<2>,3|C<4>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	108.6940	0.000	1	108.6940	0.000	1	108.6940	0.000	1	108.6940	0.000	1	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:3:4:4:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-4:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HS)(CH3)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HS)(CH3){1|C<3>,3|C<4>,8|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:4:4:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[5,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C-3:	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)(H)	S(C[6]C[6,6]C[6]H)(CCO)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)(H){1|C<3>,6|C<4>,6|H<1>}	S(C[6]C[6,6]C[6]H)(CCO)	112.2482	0.689	5	112.2482	0.475	5	112.2482	0.475	5	111.9787	0.816	6	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:4:4:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]HS)(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]HS)(H){2|C<4>,2|O<2>,6|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	110.6310	0.000	1	110.6310	0.000	1	110.6310	0.000	1	111.9787	0.816	6	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:4:4:2:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H)	C[6,6](C[6]C[6]HH)2(C[6]C[6]HS)(O[6]C[6])	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6]C[6]HH)2(C[6]C[6]HS)(O[6]C[6]){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	111.9510	0.601	2	111.9510	0.361	2	111.9510	0.361	2	111.9510	0.361	2	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:2:4:	4:4:4:1:	4:3:	C[6,6]-4:C[6]-4:S-2:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a])(CH3)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CS)(C[6]C[6]HH)(H)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a])(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CS)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	109.0300	0.000	1	109.0300	0.000	1	109.0300	0.000	1	109.0300	0.000	1	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6,6]	S	4:4:3:2:	4:4:4:1:	4:3:	C[6,6]-4:C[6]-4:C-3:S-2:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CS)(C[6]C[6]HH)(H)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CS)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	105.6460	0.000	1	105.6460	0.000	1	105.6460	0.000	1	105.6460	0.000	1	110.7010	4.950	13	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	2:4:2:1:	4:4:1:1:	4:3:	O[6]-2:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]HS)(H)2	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(SC[6a])(H){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]HS)(H)2{4|C<3>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	111.7650	0.000	1	111.7650	0.000	1	111.7650	0.000	1	111.7650	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:2:1:	2:4:1:1:	3:4:	C[6]-3:C[6]-4:S-2:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a])(H)	C[6](O[6]C[6,6a])(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a])(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HS)(H)2{1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	109.9875	2.524	2	109.9875	6.369	2	109.9875	6.369	2	109.9875	6.369	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:2:1:	2:4:4:4:	3:4:	C[6]-3:C[6]-4:S-2:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]CC)(SC[6a])(H)	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CH3)2	S(C[6a]N[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CC)(SC[6a])(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CH3)2{1|O<1>,2|C<3>}	S(C[6a]N[6a]2)(C[6]C[6]2H)	112.6860	0.000	1	112.6860	0.000	1	112.6860	0.000	1	112.6860	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:2:1:	4:4:1:1:	4:3:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6,6a]HS)(C[6]C[6]HH)(H)2	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(SC[6a])(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]HS)(C[6]C[6]HH)(H)2{1|H<1>,1|S<2>,2|C<3>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	110.2227	2.510	6	110.2227	6.300	6	110.2227	6.300	6	110.2227	6.300	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:2:1:	4:4:4:3:	4:3:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-4:N-3:	C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(SC[6a])(H)	C[6](C[6]C[6,6a]HS)(C[6]O[6]CH)(CH3)(NOO)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(SC[6a])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HS)(C[6]O[6]CH)(CH3)(NOO){2|C<3>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	111.1800	0.296	2	111.1800	0.087	2	111.1800	0.087	2	111.1800	0.087	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:2:4:	4:3:2:1:	4:3:	C[6,6a]-3:C[6]-4:S-2:C-4:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(SC[6a])(CH3)	C[6](C[6]C[6,6a]CS)(C[6]C[6]H)(OC)(H)	S(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(SC[6a])(CH3){2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CS)(C[6]C[6]H)(OC)(H){1|H<1>,2|C<3>}	S(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)	106.4780	0.000	1	106.4780	0.000	1	106.4780	0.000	1	106.4780	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	3:4:4:2:	4:4:1:1:	4:3:	C[6a]-3:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a])	C[6](C[6]C[6a]C[6]S)(C[6]C[6]HH)(H)2	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]S)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)	107.2747	3.139	4	107.2747	9.853	4	107.2747	9.853	4	107.2747	9.853	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:1:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H)	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HS)(H)2	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H){1|N<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HS)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	106.8530	0.000	1	106.8530	0.000	1	106.8530	0.000	1	106.8530	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[5a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	109.7450	0.000	1	109.7450	0.000	1	110.9157	16.363	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[5a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[5a]N[5a]O[5a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[5a]N[5a]O[5a])(C[6]C[6]O[6]H)	115.4170	0.000	1	115.4170	0.000	1	110.9157	16.363	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[5a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	107.5850	0.000	1	107.5850	0.000	1	110.9157	16.363	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	112.3810	0.000	1	112.3810	0.000	1	110.7327	2.787	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	109.0430	0.000	1	109.9085	1.498	2	110.7327	2.787	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	110.7740	0.000	1	109.9085	1.498	2	110.7327	2.787	3	110.8242	7.670	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]HS)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	111.9223	2.679	3	111.9223	7.179	3	111.9223	7.179	3	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]O[6]HS)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	109.5340	0.000	1	109.5340	0.000	1	109.5340	0.000	1	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NN)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NN)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	110.1720	0.000	1	110.1720	0.000	1	110.1720	0.000	1	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CCO)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CCO)	110.6400	0.277	2	110.6400	0.077	2	109.8478	0.803	6	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CC[5]O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[5]O)	109.6250	0.000	1	109.6250	0.000	1	109.8478	0.803	6	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CC[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[6]S)	110.2320	0.000	1	110.2320	0.000	1	109.8478	0.803	6	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CC[6a]N)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[6a]N)	108.2820	0.000	1	108.2820	0.000	1	109.8478	0.803	6	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CNS)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CNS)	109.6680	0.000	1	109.6680	0.000	1	109.8478	0.803	6	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	C[6](C[6]C[6,6]HN)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HN)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	109.1650	0.000	1	109.1650	0.000	1	108.5329	2.511	9	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	108.6580	0.000	1	108.6580	0.000	1	108.5329	2.511	9	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	108.2825	1.242	4	108.2825	1.543	4	108.5329	2.511	9	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(C[6a]N[6a]2)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]N[6a]2)	111.7290	0.000	1	111.7290	0.000	1	108.5329	2.511	9	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	107.0570	0.472	2	107.0570	0.223	2	108.5329	2.511	9	109.5678	3.451	20	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:3:1:	3:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	107.2960	0.000	1	107.2960	0.000	1	107.2960	0.000	1	107.2960	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:2:2:3:	4:4:1:1:	4:3:	C[6]-4:O[6]-2:S-2:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]CS)(H)2	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]CS)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	107.5750	0.000	1	107.5750	0.000	1	107.5750	0.000	1	107.5750	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	3:3:4:4:	4:3:	C[6]-4:N[6]-3:S-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-4:	C[6]-4:C[6a]-3:	C[6](C[6]C[6,6a]C[6a]C)(N[6]C[6]C)(SC[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]N[6]HS)(CCHH)	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6,6a]C[6a]C)(N[6]C[6]C)(SC[6a])(H){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]N[6]HS)(CCHH){1|C<4>,3|H<1>,5|C<3>}	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	116.6520	0.000	1	116.6520	0.000	1	116.6520	0.000	1	116.6520	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	3:4:3:1:	3:4:	C[6]-4:C[6]-3:S-2:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(SC[6a])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(N[6]C[6]H)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(SC[6a])(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(N[6]C[6]H)(H){1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.9287	0.380	3	111.9287	0.145	3	111.9287	0.145	3	111.9287	0.145	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.5690	0.468	3	112.5690	0.219	3	112.5690	0.219	3	112.5690	0.219	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	4:4:1:1:	4:3:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6]N)	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<3>,3|H<1>}	S(C[6]C[6]2H)(CC[6]N)	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a])(H)	C[6](C[6]C[6]HS)(C[6]O[6]CH)(OH)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a])(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HS)(C[6]O[6]CH)(OH)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.1145	1.139	2	111.1145	1.298	2	111.1145	1.298	2	111.1145	1.298	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:1:	4:4:4:2:	3:4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]O)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(OH)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]O)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(OH){1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.7910	0.000	1	111.7910	0.000	1	111.7910	0.000	1	111.7910	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:2:	4:4:1:1:	3:4:	C[6]-4:C[6]-3:S-2:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a])2	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a])2{2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2{1|N<3>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	112.8964	1.449	10	112.8964	2.099	10	112.8964	2.099	10	112.8964	2.099	10	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:3:	4:4:1:1:	4:3:	C[6]-4:N[6]-3:S-2:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN)	C[6](C[6]C[6]HH)(C[6]N[6]CS)(H)2	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CS)(H)2{1|C<3>,1|S<2>,1|S<4>}	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	105.7900	0.000	1	105.7900	0.000	1	105.7900	0.000	1	105.7900	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:3:2:4:	3:4:3:1:	3:4:	C[6]-4:C[6]-3:S-2:C-4:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a])(CH3)	C[6](C[6a]C[6a]2)(C[6]C[6]CS)(C[6]C[6]H)(H)	S(C[6a]C[6a]2)(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a])(CH3){1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CS)(C[6]C[6]H)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)	104.7550	0.065	2	104.7550	0.004	2	104.7550	0.004	2	104.7550	0.004	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:3:2:4:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6a]-3:O[6]-2:C[6]-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H)	C[6](C[6a]C[6a]2)2(O[6]C[6,6a])(C[6]C[6]HS)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H){6|C<3>}	C[6](C[6a]C[6a]2)2(O[6]C[6,6a])(C[6]C[6]HS){1|O<2>,5|H<1>,6|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	115.5160	0.916	2	115.5160	0.840	2	115.5160	0.840	2	115.5160	0.840	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:3:4:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HS)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H){5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HS)(H){1|N<3>,1|O<2>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.4130	0.185	2	112.4130	0.034	2	112.4130	0.034	2	112.4130	0.034	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	108.2735	0.083	2	108.2735	0.007	2	107.3085	1.275	4	107.1762	0.865	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HS)(H)2{1|C<4>,1|H<1>,2|C<3>,2|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	106.3435	0.306	2	106.3435	0.094	2	107.3085	1.275	4	107.1762	0.865	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H){5|C<3>}	C[6](N[6]C[6,6a]C)(C[6]C[6]HS)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	106.9115	0.538	2	106.9115	0.290	2	106.9115	0.290	2	107.1762	0.865	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HS)(H)2	S(C[6]C[6,6]C[6]H)(CCO)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H){1|C<3>,2|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HS)(H)2{1|C<3>,2|H<1>,4|C<4>}	S(C[6]C[6,6]C[6]H)(CCO)	109.8146	0.514	5	109.8146	0.264	5	109.8146	0.264	5	109.1002	3.274	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:3:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CNS)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6,6]O)(C[6]C[6]HS)(H)2{2|C<4>,2|H<1>}	S(C[6]C[6]2H)(CNS)	105.5280	0.000	1	105.5280	0.000	1	105.5280	0.000	1	109.1002	3.274	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:2:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(OH)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H){6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(OH)(H){1|H<1>,1|O<2>,4|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.4300	0.317	2	111.4300	0.100	2	111.4300	0.100	2	111.2750	0.122	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:2:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	110.9650	0.000	1	110.9650	0.000	1	110.9650	0.000	1	111.2750	0.122	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:4:2:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HS)(OH)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HS)(OH){2|C<3>,2|H<1>,5|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	109.9790	0.605	2	109.9790	0.366	2	109.9790	0.366	2	109.9790	0.366	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:2:4:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H)	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	108.5370	0.000	1	108.5370	0.000	1	108.5370	0.000	1	108.5370	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:2:4:4:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H)	C[6](C[6]C[6]HS)(O[6]C[6,6])(CH3)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HS)(O[6]C[6,6])(CH3)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	109.8103	0.445	6	109.8103	0.198	6	109.8103	0.198	6	109.8103	0.198	6	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:1:1:	4:3:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[5,6]HS)(C[6]C[5,6]O)(H)2	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]HS)(C[6]C[5,6]O)(H)2{1|H<1>,1|O<2>,3|C<4>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	106.2300	0.000	1	106.2300	0.000	1	108.3560	9.040	2	108.3813	4.522	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:1:1:	4:3:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[5,6]HS)(C[6]C[6]N)(H)2	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(SC[6a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[5,6]HS)(C[6]C[6]N)(H)2{1|H<1>,3|C<3>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	110.4820	0.000	1	110.4820	0.000	1	108.3560	9.040	2	108.3813	4.522	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:1:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6,6]HS)(C[6]C[6]O)(H)2	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[6](C[6]C[6,6]HS)(C[6]C[6]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	108.4320	0.000	1	108.4320	0.000	1	108.4320	0.000	1	108.3813	4.522	3	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:4:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H)	C[6](C[6]C[6,6]HS)(N[6]C[6]H)(CH3)(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]HS)(N[6]C[6]H)(CH3)(H){1|O<1>,1|O<2>,2|C<4>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	110.9275	1.901	2	110.9275	3.615	2	110.9275	3.615	2	110.9275	3.615	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HS)(H)2{1|H<1>,1|O<2>,4|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	110.9327	0.836	6	110.9327	0.699	6	110.9327	0.699	6	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:	C[6](C[6]C[6]HH)2(SC[5a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(SC[5a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	109.9290	6.774	2	109.9290	45.888	2	110.0875	25.715	4	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:	C[6](C[6]C[6]HH)2(SC[5a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[5a]C[5a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(SC[5a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[5a]C[5a]2)(C[6]C[6]2H)	110.2460	5.582	2	110.2460	31.158	2	110.0875	25.715	4	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]HS)(H)2{1|C<3>,4|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	110.1440	0.000	1	110.1440	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HS)(H)2{1|C<4>,1|H<1>,1|S<4>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	113.3550	0.000	1	113.3550	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.5740	0.000	1	110.8970	0.917	2	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	110.2200	0.000	1	110.8970	0.917	2	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	107.7240	0.000	1	107.7240	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	110.8200	3.223	4	110.8200	10.386	4	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|N<4>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	108.1820	0.000	1	108.1820	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.6770	0.000	1	112.6770	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<3>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	108.4430	0.000	1	108.4430	0.000	1	110.4666	5.738	12	110.5248	6.931	22	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:3:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6,6]C[6,6]N[6,6]H)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CNS)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6,6]C[6,6]N[6,6]H)(C[6]C[6]HS)(H)2{1|C<3>,3|C<4>,3|H<1>}	S(C[6]C[6]2H)(CNS)	112.0140	0.000	1	112.0140	0.000	1	112.0140	0.000	1	110.9770	3.803	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:3:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6]C[6]2H)(CC[6a]O)	111.3800	0.000	1	111.3800	0.000	1	110.6313	4.987	3	110.9770	3.803	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:3:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]HH)2(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CCH)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCH)	110.2570	3.022	2	110.2570	9.134	2	110.6313	4.987	3	110.9770	3.803	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HS)(OC)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]HS)(OC)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.3480	0.000	1	112.3480	0.000	1	112.0293	0.922	8	112.0293	0.922	8	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HS)(OH)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]HS)(OH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.1077	0.921	3	112.1077	0.848	3	112.0293	0.922	8	112.0293	0.922	8	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(OC)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(OC)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.8907	1.233	4	111.8907	1.521	4	112.0293	0.922	8	112.0293	0.922	8	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	4:3:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H)	C[6](C[6]C[6,6]HS)(C[6]C[6]HH)(OC)(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]HS)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	109.3940	0.000	1	109.3940	0.000	1	109.3940	0.000	1	109.3940	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:2:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-2:O-2:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN)(OC)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN)(OC){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:3:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.3170	0.000	1	112.3170	0.000	1	112.3170	0.000	1	112.5555	0.114	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:3:1:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.5555	0.114	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:3:1:	4:3:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H)	S(C[6]C[6]2H)(CC[6a]O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CC[6a]O)	110.0780	0.000	1	110.0780	0.000	1	110.0780	0.000	1	110.0780	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:4:2:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CCHH)(OC)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CCHH)(OC){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	108.6400	0.000	1	108.6400	0.000	1	108.6400	0.000	1	108.6400	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:4:4:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)(CH3)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)(CH3)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	112.1810	0.000	1	112.1810	0.000	1	112.1810	0.000	1	110.8317	1.760	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:4:4:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)2{1|C<3>,1|O<2>,3|C<4>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	109.7055	0.327	2	109.7055	0.107	2	109.7055	0.107	2	110.8317	1.760	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:4:4:	3:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:N[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H)	C[6](C[6]C[6]HS)(N[6]C[6]HH)(CH3)2	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HS)(N[6]C[6]HH)(CH3)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	111.7350	0.000	1	111.7350	0.000	1	111.7350	0.000	1	110.8317	1.760	4	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:4:	4:4:1:1:	4:3:	C[5,6]-4:C[6]-4:S-2:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[5,6]N[6]O[5]2)(C[6]C[6]HH)(SC[6a])(CCHH)	C[6](C[6]C[5,6]CS)(C[6]C[6]HH)(H)2	S(C[6]C[5,6]C[6]C)(C[6a]C[6a]2)	C[6](C[5,6]N[6]O[5]2)(C[6]C[6]HH)(SC[6a])(CCHH){2|H<1>,4|C<4>}	C[6](C[6]C[5,6]CS)(C[6]C[6]HH)(H)2{1|N<3>,2|H<1>,2|O<2>}	S(C[6]C[5,6]C[6]C)(C[6a]C[6a]2)	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:2:4:	4:4:4:1:	4:3:	C[6,6]-4:C[6]-4:S-2:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a])(CH3)	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(CH3)(H)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a])(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(CH3)(H){2|C<4>,3|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	108.3220	0.000	1	108.3220	0.000	1	108.3220	0.000	1	108.3220	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:3:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(H)2	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	110.8000	0.000	1	110.8000	0.000	1	110.8000	0.000	1	110.8000	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6]HH)2(SC[6a])	C[6](C[6]C[6]2S)(C[6]C[6]HH)(H)2	S(C[6a]C[6a]2)(C[6]C[6]3)	C[6](C[6]C[6]O[6]H)(C[6]C[6]HH)2(SC[6a]){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6]2S)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]3)	107.7560	5.305	2	107.7560	28.140	2	107.7560	28.140	2	107.7560	28.140	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:1:1:	4:3:	C[5]-4:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)2(SC[6a])	C[6](C[6]C[5]C[6]S)(C[6]C[6]HH)(H)2	S(C[6]C[5]C[6]2)(C[6a]C[6a]2)	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)2(SC[6a]){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[5]C[6]S)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,5|H<1>}	S(C[6]C[5]C[6]2)(C[6a]C[6a]2)	108.4165	3.458	2	108.4165	11.961	2	108.4165	11.961	2	108.4165	11.961	2	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP2_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6]HH)2(SC[6a])	C[6](C[6]C[6]2S)(C[6]C[6]CH)(O[6]C[6])(H)	S(C[6a]C[6a]2)(C[6]C[6]3)	C[6](C[6]C[6]O[6]H)(C[6]C[6]HH)2(SC[6a]){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6]2S)(C[6]C[6]CH)(O[6]C[6])(H){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]3)	108.4500	0.000	1	108.4500	0.000	1	108.4500	0.000	1	108.4500	0.000	1	110.2716	6.428	155	110.2607	6.623	182
466	466	909	0:SP3_SP3_SP3	C[3x6]	C[6,6]	S	4:4:4:2:	4:4:1:1:	4:4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:S-2:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:	C[3x6](C[6,6]C[3x6]HH)3(SC)	C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2S)(H)2	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	C[3x6](C[6,6]C[3x6]HH)3(SC){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2S)(H)2{2|C<4>,8|H<1>}	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	109.4300	4.818	3	109.4300	23.215	3	109.4300	23.215	3	109.4300	23.215	3	109.4300	23.215	3	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6,6]	C[3x6]	S	4:4:2:2:	4:4:4:1:	4:4:	C[3x6]-4:C[3x6]-4:S-2:S-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-4:	C[6,6](C[3x6]C[6,6]2H)2(SC)2	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]SS)(H)	S(C[6,6]C[3x6]2S)(CCHH)	C[6,6](C[3x6]C[6,6]2H)2(SC)2{2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]SS)(H){3|C<4>,3|H<1>}	S(C[6,6]C[3x6]2S)(CCHH)	109.9825	3.686	8	109.9825	13.589	8	109.9825	13.589	8	109.9825	13.589	8	109.9825	13.589	8	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6,6]	C[6,6]	S	4:3:4:2:	4:3:4:2:	4:4:	C[6,6]-4:C[6]-3:C[6]-4:S-2:	C[6,6]-4:C[6]-3:C[6]-4:O-2:	C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]C[6]2O)(C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6,6])	C[6,6](C[6,6]C[6]2S)(C[6]C[6,6a]O)(C[6]O[6]CH)(OH)	S(C[6,6]C[6,6]C[6]2)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6,6]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2S)(C[6]C[6,6a]O)(C[6]O[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S(C[6,6]C[6,6]C[6]2)2	106.6500	2.277	2	106.6500	5.184	2	106.6500	5.184	2	106.6500	5.184	2	106.6500	5.184	2	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6,6]	C[6]	S	3:4:3:2:	4:4:1:1:	4:2:	N[6,6]-3:C[6]-4:C[6]-3:S-2:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:S-2:	C[6,6](N[6,6]C[6]O[6])(C[6]C[6,6]HH)(C[6]N[6]O)(SS)	C[6](C[6,6]C[6,6]C[6]O)(C[6,6]N[6,6]C[6]S)(H)2	S(C[6,6]N[6,6]C[6]2)(SC)	C[6,6](N[6,6]C[6]O[6])(C[6]C[6,6]HH)(C[6]N[6]O)(SS){1|O<1>,1|O<2>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]O)(C[6,6]N[6,6]C[6]S)(H)2{1|Cl<1>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S(C[6,6]N[6,6]C[6]2)(SC)	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	114.2567	12.208	3	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6,6]	C[6]	S	4:3:4:2:	4:4:1:1:	4:4:	C[6,6]-4:C[6]-3:C[6]-4:S-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6](C[6,6]C[6]2O)(C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6,6])	C[6](C[6,6]C[6,6]C[6]S)(C[6]O[6]CH)(H)2	S(C[6,6]C[6,6]C[6]2)2	C[6,6](C[6,6]C[6]2O)(C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6,6]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]S)(C[6]O[6]CH)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	S(C[6,6]C[6,6]C[6]2)2	116.2725	0.183	2	116.2725	0.034	2	116.2725	0.034	2	116.2725	0.034	2	114.2567	12.208	3	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6,6]	S	4:3:2:1:	4:4:3:1:	4:4:	C[6,6]-4:C[6,6a]-3:S-2:H-1:	C[6,6]-4:C[6]-4:N[6,6]-3:H-1:	C[6]-4:C-4:	C[6](C[6,6]C[6,6]N[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC)(H)	C[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HS)(N[6,6]C[6]2)(H)	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	C[6](C[6,6]C[6,6]N[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	C[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HS)(N[6,6]C[6]2)(H){1|O<2>,2|H<1>,3|C<4>,4|C<3>}	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	112.4112	7.619	4	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:4:4:1:	4:4:	C[5,6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:	C[6](C[5,6]O[5,6]C[5]S)(C[6,6]C[6,6]C[6]H)(SC)(H)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[5,6]HS)(H)	S(C[6]C[5,6]C[6,6]H)(CCHH)	C[6](C[5,6]O[5,6]C[5]S)(C[6,6]C[6,6]C[6]H)(SC)(H){1|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[5,6]HS)(H){1|O<2>,2|H<1>,3|S<2>,4|C<4>}	S(C[6]C[5,6]C[6,6]H)(CCHH)	109.6460	0.000	1	109.6460	0.000	1	109.6460	0.000	1	109.6460	0.000	1	112.4112	7.619	4	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6,6]	S	4:4:2:1:	4:4:4:4:	4:2:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:S-2:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]HS)(CH3)	S(C[6]C[6,6]C[6]H)(SC[6])	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]HS)(CH3){1|O<1>,3|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]H)(SC[6])	111.8885	0.377	2	111.8885	0.142	2	111.8885	0.142	2	111.8885	0.142	2	112.4112	7.619	4	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	3:3:4:2:	4:3:1:1:	4:4:	C[6]-3:C[6a]-3:C[6]-4:S-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]N[5,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)(SC)	C[6](C[6]C[6a]C[6]S)(C[6]C[5,6]C)(H)2	S(C[6]C[6a]C[6]2)(CCHH)	C[6](C[6]N[5,6]O)(C[6a]C[6a]2)(C[6]C[6]HH)(SC){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]S)(C[6]C[5,6]C)(H)2{1|N<3>,1|O<1>,1|S<2>,2|C<3>}	S(C[6]C[6a]C[6]2)(CCHH)	106.2930	0.000	1	106.2930	0.000	1	106.2930	0.000	1	106.2930	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	3:4:2:1:	4:3:1:1:	4:4:	N[6]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(SC)(H)	C[6](C[6]N[6]HS)(C[6]N[6]O)(H)2	S(C[6]C[6]N[6]H)(CC[5]HH)	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(SC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	C[6](C[6]N[6]HS)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]N[6]H)(CC[5]HH)	109.9480	3.527	2	109.9480	12.440	2	109.9480	12.440	2	109.9480	12.440	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	3:4:2:1:	4:3:3:4:	4:4:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:C[6]-3:C-4:	C[6]-4:C-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(SC)(H)	C[6](C[6]C[6,6a]HS)(C[6a]C[6a]2)(C[6]N[6]S)(CH3)	S(C[6]C[6,6a]C[6]H)(CCHH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(SC)(H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[6](C[6]C[6,6a]HS)(C[6a]C[6a]2)(C[6]N[6]S)(CH3){2|H<1>,4|C<3>}	S(C[6]C[6,6a]C[6]H)(CCHH)	111.5960	0.369	2	111.5960	0.136	2	111.5960	0.136	2	111.5960	0.136	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	3:4:3:2:	4:4:1:1:	4:4:	C[6]-3:C[6]-4:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CS)(H)2	S(C[6]C[6]2C)(CF3)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CS)(H)2{1|O<1>,2|C<3>}	S(C[6]C[6]2C)(CF3)	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	3:4:3:4:	4:4:	C[6]-4:S[6]-2:S-2:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6]-4:C-4:	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H)	C[6](C[6a]C[6a]2)(C[6]S[6]HS)(C[6]O[6]O)(CCHH)	S(C[6]C[6]S[6]H)(CH3)	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H){1|O<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]S[6]HS)(C[6]O[6]O)(CCHH){2|H<1>,3|C<3>}	S(C[6]C[6]S[6]H)(CH3)	115.1860	0.000	1	115.1860	0.000	1	115.1860	0.000	1	115.1860	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:1:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]HS)(H)2	S(C[6]C[6]O[6]H)(CCHS)	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]HS)(H)2{1|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CCHS)	109.9870	0.367	3	109.9870	0.135	3	109.6428	0.564	4	109.6428	0.564	4	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:1:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]HS)(H)2	S(C[6]C[6]O[6]H)(CHHS)	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]HS)(H)2{1|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CHHS)	108.6100	0.000	1	108.6100	0.000	1	109.6428	0.564	4	109.6428	0.564	4	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:2:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:S-2:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(SS)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(SS)	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	108.0930	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[5]-4:C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CCHH)	110.6343	4.202	3	110.6343	17.658	3	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CC[6a]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[6a]CH)	110.9220	0.000	1	110.9220	0.000	1	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CC[6a]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[6a]HH)	107.3940	0.000	1	107.3940	0.000	1	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(CH3)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CH3)	107.3390	0.000	1	107.3390	0.000	1	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CCHH)	111.1080	1.995	2	111.1080	3.982	2	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H)	S(C[6]C[6]O[6]H)(CH3)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CH3)	113.0110	2.172	2	113.0110	4.719	2	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OSi)(H)	S(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OSi)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CCHH)	114.9020	0.000	1	114.9020	0.000	1	110.9725	9.416	11	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:S-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(SCOO)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(SCOO)	107.8020	0.000	1	107.8020	0.000	1	108.5767	0.450	3	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:S-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H)	S(C[6]C[6]O[6]H)(SC[6a]OO)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(SC[6a]OO)	108.9640	0.000	2	108.9640	0.000	2	108.5767	0.450	3	110.4307	7.768	15	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:3:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H)	S(C[6]C[6]O[6]H)(CC[5]HH)	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(NCH)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[5]HH)	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	109.9450	0.324	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:3:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:N[5]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H)	C[6](C[6]C[6,6]HO)(C[6]O[6]HS)(N[5]C[5]2)(H)	S(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HO)(C[6]O[6]HS)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S(C[6]C[6]O[6]H)(CCHH)	110.4880	0.000	1	110.4880	0.000	1	109.9200	0.645	2	109.9450	0.324	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:2:1:	4:4:3:1:	4:4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6]-4:N[5]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HS)(N[5]C[5]2)(H)	S(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]HS)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S(C[6]C[6]O[6]H)(CCHH)	109.3520	0.000	1	109.3520	0.000	1	109.9200	0.645	2	109.9450	0.324	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:2:3:2:	4:3:4:1:	4:4:	C[6]-4:S[6]-2:C-3:S-2:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H)	S(C[6]C[6]S[6]C)(CCHH)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H){2|C<4>}	S(C[6]C[6]S[6]C)(CCHH)	107.4090	0.000	1	107.4090	0.000	1	107.4090	0.000	1	107.4090	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:3:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|N<2>,2|H<1>}	S(C[6]C[6]2H)(CH3)	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:3:3:2:	4:3:3:1:	4:4:	C[6]-4:C[6]-3:C[6a]-3:S-2:	C[6]-4:C[6]-3:C[6a]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(C[6a]C[6a]2)(SC)	C[6](C[6]C[6a]C[6]S)(C[6]C[5,6]N)(C[6a]C[6a]2)(H)	S(C[6]C[6a]C[6]2)(CC[6a]CH)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(C[6a]C[6a]2)(SC){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]C[6]S)(C[6]C[5,6]N)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|S<2>,2|H<1>,4|C<3>}	S(C[6]C[6a]C[6]2)(CC[6a]CH)	105.2350	0.000	1	105.2350	0.000	1	105.2350	0.000	1	105.2350	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:3:3:2:	4:4:1:1:	4:4:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:P-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2	S(C[6]C[6]2C)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){2|C<4>,3|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	S(C[6]C[6]2C)(PO3)	113.1010	0.000	1	113.1010	0.000	1	113.1170	0.001	2	113.1170	0.001	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:3:3:2:	4:4:1:1:	4:4:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:P-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2	S(C[6]C[6]2C)(PO3)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S(C[6]C[6]2C)(PO3)	113.1330	0.000	1	113.1330	0.000	1	113.1170	0.001	2	113.1170	0.001	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:3:4:2:	4:4:2:1:	4:4:	C[6]-4:C[6]-3:C-4:S-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(C[6]C[6]O)(CH3)(SC)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OH)(H)	S(C[6]C[6]2C)(CCHH)	C[6](C[6]C[6]HO)(C[6]C[6]O)(CH3)(SC){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OH)(H){1|H<1>,1|O<1>,2|C<4>}	S(C[6]C[6]2C)(CCHH)	110.9710	0.000	1	110.9710	0.000	1	110.9710	0.000	1	110.9710	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	2:4:4:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CCHH)(H)	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]HS)(CCHH)(H){2|C<3>,2|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	110.4800	0.000	1	110.4800	0.000	1	110.4800	0.000	1	110.4800	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:2:4:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H)	S(C[6]C[6]2H)(CF3)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){4|C<3>}	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H){4|C<3>,4|H<1>}	S(C[6]C[6]2H)(CF3)	107.1840	0.000	1	107.1840	0.000	1	107.1840	0.000	1	107.1840	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:3:4:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HS)(H)	S(C[6]C[6]2H)(CF3)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HS)(H){4|C<3>,4|H<1>}	S(C[6]C[6]2H)(CF3)	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:2:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:S-2:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(SC[5,6])	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]C[5,6]O)(C[6]C[6]HS)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]2H)(SC[5,6])	114.7410	0.270	2	114.7410	0.073	2	114.7410	0.073	2	114.7410	0.073	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	111.5330	0.000	1	111.5330	0.000	1	111.3443	0.035	3	111.3443	0.035	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CF3)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2{1|N<3>,2|H<1>,3|C<3>}	S(C[6]C[6]2H)(CF3)	111.3410	0.000	1	111.2500	0.017	2	111.3443	0.035	3	111.3443	0.035	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CF3)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HS)(H)2{1|N<2>,2|H<1>,3|C<3>}	S(C[6]C[6]2H)(CF3)	111.1590	0.000	1	111.2500	0.017	2	111.3443	0.035	3	111.3443	0.035	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	3:4:3:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(N[6]C[6]H)(H)	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H){1|H<1>,1|S<4>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(N[6]C[6]H)(H){1|N<3>,1|S<1>,2|C<3>,4|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	109.1220	2.737	2	109.1220	7.488	2	109.1220	7.488	2	109.1220	7.488	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H)	C[6](C[6]C[6]HS)(C[6]C[6]O)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HS)(C[6]C[6]O)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	114.0180	0.000	1	114.0180	0.000	1	114.0180	0.000	1	111.0057	12.621	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:3:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H)	C[6](C[6]C[6]HS)(N[6]C[6]S)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H){1|H<1>,1|S<4>,3|C<3>}	C[6](C[6]C[6]HS)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<1>}	S(C[6]C[6]2H)(CC[6a]HH)	109.4995	3.410	2	109.4995	11.631	2	109.4995	11.631	2	111.0057	12.621	3	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:2:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,1|N<3>,3|H<1>}	S(C[6]C[6]2H)(CN)	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[5,6]C[5,6,6]C[5]O)(C[6]C[6]HH)(SC)(H)	C[6](C[6]C[5,6]HS)(C[6]C[6,6]HH)(H)2	S(C[6]C[5,6]C[6]H)(CCHH)	C[6](C[5,6]C[5,6,6]C[5]O)(C[6]C[6]HH)(SC)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HS)(C[6]C[6,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(C[6]C[5,6]C[6]H)(CCHH)	111.2400	0.000	1	111.2400	0.000	1	111.2400	0.000	1	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6,6]C[5,6]C[6]2)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6,6]C[5,6]C[6]2)(C[6]C[6]HS)(H)2{2|C<4>,3|C<3>,6|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	111.2050	0.000	1	111.2050	0.000	1	111.0235	0.066	2	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6,6]C[6]3)(C[6]C[6]HS)(H)2{1|C<3>,1|N<3>,2|C<4>,7|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	110.8420	0.000	1	110.8420	0.000	1	111.0235	0.066	2	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5]-4:C[6]-4:	C[6](C[6]C[6]HH)2(SC[5])(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[5]C[5]O[5]H)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(SC[5])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[5]C[5]O[5]H)(C[6]C[6]2H)	110.0310	2.028	2	110.0310	4.113	2	110.0310	4.113	2	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HS)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	113.7480	0.000	1	113.7480	0.000	1	110.8379	7.812	8	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HS)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	112.1410	0.000	1	112.1410	0.000	1	110.8379	7.812	8	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)2(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CCCH)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCCH)	110.0740	4.172	2	110.0740	17.405	2	110.8379	7.812	8	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)2(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2	S(C[6]C[6]2H)(CCHH)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCHH)	110.1665	2.837	4	110.1665	8.047	4	110.8379	7.812	8	110.7732	5.028	13	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	4:2:	C[6]-4:C[6]-4:S-2:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:S-2:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H)	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HS)(OH)(H)	S(C[6]C[6]2H)(SC[5,6])	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HS)(OH)(H){2|C<3>,2|C<4>,3|H<1>}	S(C[6]C[6]2H)(SC[5,6])	110.1465	0.231	2	110.1465	0.053	2	110.1465	0.053	2	110.1465	0.053	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(OC)(H)	S(C[6]C[6]2H)(CC[6a]HH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(OC)(H){1|C<3>,4|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	113.3400	0.000	1	113.3400	0.000	1	113.3400	0.000	1	111.8116	5.360	5	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]HO)2(SC[6])(H)	C[6](C[6]C[6]HS)(C[6]O[6]CH)(OC)(H)	S(C[6]C[6]2H)2	C[6](C[6]C[6]HO)2(SC[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HS)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]2H)2	113.5680	0.342	2	113.5680	0.117	2	111.4295	6.173	4	111.8116	5.360	5	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:2:1:	4:4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]HO)2(SC[6])(H)	C[6](C[6]C[6]HS)(C[6]O[6]HO)(OC)(H)	S(C[6]C[6]2H)2	C[6](C[6]C[6]HO)2(SC[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HS)(C[6]O[6]HO)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6]C[6]2H)2	109.2910	0.330	2	109.2910	0.109	2	111.4295	6.173	4	111.8116	5.360	5	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:3:1:	4:2:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H)	S(C[6]C[6]2H)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]HS)(NCH)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CN)	111.4640	0.000	1	111.4640	0.000	1	111.4640	0.000	1	111.4640	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:1:	4:4:4:1:	4:2:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:S-2:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H)	C[6](C[6]C[6,6]HS)(C[6]C[6]HH)(CH3)(H)	S(C[6]C[6,6]C[6]H)(SC[6])	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]HS)(C[6]C[6]HH)(CH3)(H){2|H<1>,3|C<4>}	S(C[6]C[6,6]C[6]H)(SC[6])	108.7435	0.361	2	108.7435	0.131	2	108.7435	0.131	2	108.7435	0.131	2	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:2:	4:4:1:1:	4:2:	C[6]-4:C[6]-4:S-2:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:S-2:	C[6](C[6]C[6]HH)2(SS)2	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2	S(C[6]C[6]2S)(SC[6])	C[6](C[6]C[6]HH)2(SS)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2S)(SC[6])	107.5687	4.143	4	107.5687	17.161	4	108.1555	13.383	8	108.1555	13.383	8	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:2:2:	4:4:1:1:	4:2:	C[6]-4:C[6]-4:S-2:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:S-2:	C[6](C[6]C[6]HH)2(SS)2	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2	S(C[6]C[6]2S)(SS)	C[6](C[6]C[6]HH)2(SS)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]SS)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2S)(SS)	108.7422	3.626	4	108.7422	13.148	4	108.1555	13.383	8	108.1555	13.383	8	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:C-4:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:P-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(SP)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2	S(C[6]C[6]2C)(PC[6a]CS)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(SP){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6]C[6]2C)(PC[6a]CS)	103.1990	0.000	1	103.1990	0.000	1	103.1990	0.000	1	106.8282	12.983	5	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(SC)	C[6](C[6]C[6]2S)(C[6]C[6]HH)(H)2	S(C[6]C[6]3)(CCHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(SC){1|O<1>,3|C<4>,6|H<1>}	C[6](C[6]C[6]2S)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,5|H<1>}	S(C[6]C[6]3)(CCHH)	107.7355	3.438	4	107.7355	11.822	4	107.7355	11.822	4	106.8282	12.983	5	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:2:1:	4:4:	C[6]-4:C[6]-4:C-4:S-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:P-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(SP)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OH)(H)	S(C[6]C[6]2C)(PC[6a]CS)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CH3)(SP){1|C<4>,4|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OH)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6]C[6]2C)(PC[6a]CS)	111.1650	0.000	1	111.1650	0.000	1	111.1650	0.000	1	111.1650	0.000	1	110.0669	7.800	89	110.1818	9.058	109
466	466	909	0:SP3_SP3_SP3	C[6]	C[6]	S	4:4:4:2:	4:4:3:1:	4:4:	C[6]-4:C[6]-4:C[6]-4:S-2:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(SC)	C[6](C[6]C[6]2S)(C[6]C[6]HH)(C[6]C[6]O)(H)	S(C[6]C[6]3)(CCHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)2(SC){1|O<1>,3|C<4>,6|H<1>}	C[6](C[6]C[6]2S)(C[6]C[6]HH)(C[6]C[6]O)(H){3|C<4>,8|H<1>}	S(C[6]C[6]3)(CCHH)	107.8495	0.054	2	107.8495	0.003	2	107.8495	0.003	2	107.8495	0.003	2	110.0669	7.800	89	110.1818	9.058	109
466	466	914	0:SP3_SP2_SP3	C[4x6]	C[6]	N[6,6]	4:3:2:4:	4:4:1:1:	4:3:	C[3x6]-4:C[6,6]-3:N[6,6]-2:C[6]-4:	C[4x6]-4:C[6]-4:H-1:H-1:	C[4x6]-4:C[6,6]-3:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(C[6]C[6]HH)	C[6](C[4x6]C[3x6]C[6,6]N[6,6])(C[6]C[6]HH)(H)2	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(C[6]C[6]HH){1|O<2>,3|C<4>,6|H<1>}	C[6](C[4x6]C[3x6]C[6,6]N[6,6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O){1|N<3>,1|O<1>,3|H<1>,4|C<4>}	110.0155	0.482	2	110.0155	0.232	2	110.0155	0.232	2	110.0155	0.232	2	110.5947	1.122	3	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[4x6]	C[6]	N[6,6]	4:3:4:2:	4:3:1:1:	4:3:	C[3x6]-4:C[6,6]-3:C[6]-4:N[6,6]-2:	C[4x6]-4:C[6,6a]-3:H-1:H-1:	C[4x6]-4:C[6,6]-3:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[6,6a]HH)(N[6,6]C[6,6])	C[6](C[4x6]C[3x6]C[6,6]N[6,6])(C[6,6a]C[6,6a]C[6a])(H)2	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[6,6a]HH)(N[6,6]C[6,6]){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[4x6]C[3x6]C[6,6]N[6,6])(C[6,6a]C[6,6a]C[6a])(H)2{1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	110.5947	1.122	3	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:4:2:1:	4:4:1:1:	3:4:	N[6,6]-3:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6,6]-4:	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[6]HH)(N[6]C[6,6])(H)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6,6]N[6,6])(C[6,6]N[6,6]C[6]H)	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[6]HH)(N[6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]N[6,6])(C[6,6]N[6,6]C[6]H){1|C<2>,2|H<1>,3|C<3>,3|C<4>}	111.9000	0.417	2	111.9000	0.174	2	111.9000	0.174	2	111.9000	0.174	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	3:4:4:2:	4:4:1:1:	4:3:	C[5a,6]-3:C[6]-4:C[6]-4:N[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)2(N[6]C[6])	C[6](C[6,6]C[5a,6]C[6]N[6])(C[6]N[6]HH)(H)2	N[6](C[6,6]C[5a,6]C[6]2)(C[6]C[6]O)	C[6,6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)2(N[6]C[6]){1|C<4>,1|N<3>,1|O<1>,2|N<2>,4|H<1>}	C[6](C[6,6]C[5a,6]C[6]N[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[6,6]C[5a,6]C[6]2)(C[6]C[6]O){1|N<2>,1|N<3>,4|C<4>,4|H<1>}	108.6075	0.288	2	108.6075	0.083	2	108.6075	0.083	2	108.6075	0.083	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:2:4:1:	4:4:1:1:	3:4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H){2|C<3>,3|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){2|C<3>,3|C<4>,4|H<1>}	109.2900	0.000	1	109.2900	0.000	1	114.8855	62.619	2	114.8855	62.619	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:2:4:1:	4:4:1:1:	3:4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	120.4810	0.000	1	120.4810	0.000	1	114.8855	62.619	2	114.8855	62.619	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:1:	4:2:3:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	110.0890	0.000	1	110.0890	0.000	1	110.0890	0.000	1	110.0890	0.000	1	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:1:	4:3:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]H)(H)2{1|C<3>,4|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,2|H<1>,3|C<4>}	109.9890	0.000	1	109.9890	0.000	1	109.9890	0.000	1	109.9890	0.000	1	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:1:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	110.2655	0.416	6	110.2655	0.173	6	110.2655	0.173	6	110.2655	0.173	6	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:1:	4:4:2:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[5]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H)	C[6](C[6,6]C[6,6]N[6]H)(C[5]N[5]S[5]H)(O[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[5]N[5]S[5]H)(O[6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,4|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH)	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]){2|C<3>,3|C<4>,5|H<1>}	107.7630	0.000	1	107.7630	0.000	1	107.7723	0.005	3	107.7723	0.005	3	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH)	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6a]C[6]H)(H)2	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]N[6]O)(C[6]C[6a]C[6]H)(H)2{1|C<4>,3|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]){2|C<3>,2|C<4>,6|H<1>}	107.7770	0.095	2	107.7770	0.009	2	107.7723	0.005	3	107.7723	0.005	3	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:3:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:N[6]-2:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[3x6]-3:C[6,6]-4:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(N[6]C[3x6])(C[6]O[6]O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]CH)(H)2	N[6](C[3x6]C[3x6]C[6,6])(C[6,6]C[6]3)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(N[6]C[3x6])(C[6]O[6]O){3|H<1>,4|C<4>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[6](C[3x6]C[3x6]C[6,6])(C[6,6]C[6]3){1|O<1>,1|O<2>,5|H<1>,6|C<4>}	105.2740	0.000	1	105.2740	0.000	1	105.2740	0.000	1	105.2740	0.000	1	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:2:3:	4:4:4:1:	3:4:	C[6]-4:C[6]-4:N[6]-2:C[6]-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[3x6]-3:C[6,6]-4:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(N[6]C[3x6])(C[6]O[6]O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(CH3)(H)	N[6](C[3x6]C[3x6]C[6,6])(C[6,6]C[6]3)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(N[6]C[3x6])(C[6]O[6]O){3|H<1>,4|C<4>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(CH3)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[6](C[3x6]C[3x6]C[6,6])(C[6,6]C[6]3){1|O<1>,1|O<2>,5|H<1>,6|C<4>}	111.0620	0.000	1	111.0620	0.000	1	111.0620	0.000	1	111.0620	0.000	1	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:2:	4:3:1:1:	4:3:	C[6]-4:C[6]-4:C[6]-3:N[6]-2:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6])	C[6](C[6,6]C[6]2N[6])(C[6]C[6]H)(H)2	N[6](C[6,6]C[6]3)(C[6]C[6]O)	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	N[6](C[6,6]C[6]3)(C[6]C[6]O){1|C<3>,1|N<2>,1|O<2>,2|C<4>,5|H<1>}	107.6985	0.251	2	107.6985	0.063	2	107.6985	0.063	2	107.6985	0.063	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:2:	4:4:1:1:	4:3:	C[6]-4:C[6]-4:C[6]-3:N[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6])	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6]3)(C[6]C[6]O)	C[6,6](C[6]C[6]HH)2(C[6]N[6]O)(N[6]C[6]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6]2N[6])(C[6]C[6]HH)(H)2{1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[6](C[6,6]C[6]3)(C[6]C[6]O){1|C<3>,1|N<2>,1|O<2>,2|C<4>,5|H<1>}	108.6985	0.416	2	108.6985	0.173	2	108.6985	0.173	2	108.2498	0.826	4	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:2:	4:4:1:1:	4:3:	C[6]-4:C[6]-4:N[6]-3:N[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6]C[6]HH)2(N[6]C[6]2)(N[6]C[6])	C[6](C[6,6]C[6]N[6]2)(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6]2N[6])(C[6]C[6]N)	C[6,6](C[6]C[6]HH)2(N[6]C[6]2)(N[6]C[6]){1|C<3>,1|N<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6]N[6]2)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,4|H<1>}	N[6](C[6,6]C[6]2N[6])(C[6]C[6]N){2|C<3>,3|C<4>,4|H<1>}	107.8010	1.225	2	107.8010	1.500	2	107.8010	1.500	2	108.2498	0.826	4	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:3:2:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:N[6]-3:N[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6]HH)2(N[6]C[6]2)(N[6]C[6])	C[6](C[6,6]C[6]N[6]2)(C[6]C[6]HH)(H)2	N[6](C[6,6]C[6]2N[6])(C[6]C[6]TaC)	C[6,6](C[6]C[6]HH)2(N[6]C[6]2)(N[6]C[6]){1|Ta<12>,1|C<5>,4|C<4>,6|H<1>}	C[6](C[6,6]C[6]N[6]2)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>}	N[6](C[6,6]C[6]2N[6])(C[6]C[6]TaC){1|C<3>,1|N<3>,3|C<4>,4|H<1>}	107.6850	2.569	4	107.6850	6.601	4	107.6850	6.601	4	107.6850	6.601	4	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6,6]	C[6]	N[6]	4:4:4:2:	4:4:1:1:	4:3:	C[5,6]-4:C[6]-4:C[6]-4:N[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)2(N[6]C[5,6])	C[6](C[6,6]C[5,6]C[6]N[6])(C[6]S[6]HH)(H)2	N[6](C[6,6]C[5,6]C[6]2)(C[5,6]N[5,6]C[5])	C[6,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)2(N[6]C[5,6]){1|C<3>,1|N<3>,1|S<4>,2|C<4>,7|H<1>}	C[6](C[6,6]C[5,6]C[6]N[6])(C[6]S[6]HH)(H)2{1|C<3>,2|O<1>,3|C<4>,3|H<1>}	N[6](C[6,6]C[5,6]C[6]2)(C[5,6]N[5,6]C[5]){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	108.9280	2.496	2	108.9280	6.230	2	108.9280	6.230	2	108.9280	6.230	2	109.4092	7.397	32	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6]	C[3x6]	N[6]	4:4:2:1:	4:4:4:4:	4:3:	C[3x6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C[6]-4:	C[6]-4:C[6]-3:	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H)	C[3x6](C[6,6]C[3x6]HH)3(C[6]C[6]N[6]H)	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O)	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H){2|O<2>,4|C<4>,7|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(C[6]C[6]N[6]H){1|C<3>,4|C<4>,5|H<1>}	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O){2|H<1>,4|C<4>}	109.3470	0.000	1	109.3470	0.000	1	109.3470	0.000	1	109.3470	0.000	1	109.3470	0.000	1	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:4:1:	4:4:	C[6,6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:S[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(N[6]S[6])(H)	C[6](C[6]C[6,6a]N[6]H)(C[6]C[6]N[6]H)(C[6]C[6]HH)(H)	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(N[6]S[6])(H){1|N<4>,1|O<2>,2|C<3>,2|C<4>,2|O<1>,4|H<1>}	C[6](C[6]C[6,6a]N[6]H)(C[6]C[6]N[6]H)(C[6]C[6]HH)(H){1|S<4>,2|C<3>,3|C<4>,5|H<1>}	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	106.3630	0.000	1	106.3630	0.000	1	106.3630	0.000	1	106.3630	0.000	1	107.0765	1.018	2	109.3783	6.693	38
466	466	914	0:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:4:	4:4:4:1:	4:3:	C[6]-4:C[6]-3:N[6]-2:C-4:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]2H)(C[6]O[6]O)(N[6]C[6])(CH3)	C[6](C[6]C[6]N[6]C)(C[6]C[6]HH)2(H)	N[6](C[6]C[6]2C)(C[6]C[6]O)	C[6](C[6]C[6]2H)(C[6]O[6]O)(N[6]C[6])(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]N[6]C)(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	N[6](C[6]C[6]2C)(C[6]C[6]O){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	107.7900	0.000	1	107.7900	0.000	1	107.7900	0.000	1	107.7900	0.000	1	107.0765	1.018	2	109.3783	6.693	38
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	3:4:2:4:	4:4:4:1:	3:4:	C[6,6]-3:C[6,6]-4:N[6,6]-2:C-4:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[6,6]-3:C[3x6]-4:	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6])(CC[6a]HH)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CHHO)(H)	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6])(CC[6a]HH){1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CHHO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	108.9560	0.000	1	108.9560	0.000	1	108.9560	0.000	1	108.9560	0.000	1	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[6,6]C[3x6]HH)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[3x6]C[6a])	C[3x6](C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(N[6,6]C[6,6])(C[6a]C[6a]2){2|C<4>,3|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[6,6]C[3x6]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[3x6]C[6a]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:3:2:4:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-3:N[6,6]-2:C-4:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(N[6,6]C[6,6])(CH3)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]CC)(H)2	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]O)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(N[6,6]C[6,6])(CH3){1|N<3>,1|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]CC)(H)2{2|C<2>,2|C<3>}	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]O){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	105.8550	0.018	2	105.8550	0.000	2	105.8550	0.000	2	105.8550	0.000	2	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:1:	4:4:1:1:	4:2:	C[4,6,6]-4:C[6,6]-4:N[6,6]-2:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:N[6,6]-2:	C[3x6](C[4,6,6]C[4,6,6]C[4,4]H)(C[6,6]C[6,6]HH)(N[6,6]N[6,6])(H)	C[6,6](C[3x6]C[4,6,6]N[6,6]H)(C[6,6]C[3x6]HH)(H)2	N[6,6](C[3x6]C[4,6,6]C[6,6]H)(N[6,6]C[3x6])	C[3x6](C[4,6,6]C[4,6,6]C[4,4]H)(C[6,6]C[6,6]HH)(N[6,6]N[6,6])(H){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[4,6,6]N[6,6]H)(C[6,6]C[3x6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>}	N[6,6](C[3x6]C[4,6,6]C[6,6]H)(N[6,6]C[3x6]){3|C<4>,4|H<1>}	106.9965	1.446	2	106.9965	2.091	2	106.9965	2.091	2	106.9965	2.091	2	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:1:	4:4:2:1:	4:2:	C[3,6,6]-4:C[6,6]-4:N[6,6]-2:H-1:	C[3x6]-4:C[5,6,6]-4:O-2:H-1:	C[3x6]-4:N[6,6]-2:	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[5,6,6]HO)(N[6,6]N[6,6])(H)	C[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[5,6,6]C[5,3x6]N[5]H)(OH)(H)	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(N[6,6]C[5,3x6])	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[5,6,6]HO)(N[6,6]N[6,6])(H){1|C<4>,1|N<3>,2|H<1>}	C[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[5,6,6]C[5,3x6]N[5]H)(OH)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,3|C<4>}	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(N[6,6]C[5,3x6]){2|H<1>,2|O<2>,3|C<4>}	105.0620	0.000	1	105.0620	0.000	1	105.0620	0.000	1	105.0620	0.000	1	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:2:	4:4:2:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:O-2:	C[3x6]-4:C[6,6]-4:C-2:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(CN)(H)	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC){1|C<4>,1|O<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(CN)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O){1|C<2>,1|W<7>,2|C<4>,3|H<1>}	103.4990	0.000	1	103.4990	0.000	1	103.4990	0.000	1	103.4990	0.000	1	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:2:	4:4:3:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:O-2:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC){1|C<4>,1|O<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	N[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]O){1|C<3>,1|W<7>,2|C<4>,3|H<1>}	105.8790	0.030	2	105.8790	0.001	2	105.8790	0.001	2	105.8790	0.001	2	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a])	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2{1|C<4>,4|C<3>,5|H<1>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a]){2|C<4>,4|C<3>,5|H<1>}	107.5200	0.000	1	108.8727	1.377	3	107.7085	2.223	6	107.7085	2.223	6	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a])	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2{1|C<4>,4|C<3>,5|H<1>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a]){2|C<4>,4|C<3>,5|H<1>}	109.6170	0.000	1	108.8727	1.377	3	107.7085	2.223	6	107.7085	2.223	6	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a])	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[4x6]C[6]H)(H)2{2|C<4>,4|C<3>,4|H<1>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a]){2|C<4>,4|C<3>,5|H<1>}	109.4810	0.000	1	108.8727	1.377	3	107.7085	2.223	6	107.7085	2.223	6	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[6,6a]C[4x6]H)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a])	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[6,6a]C[4x6]H)(H)2{1|C<4>,3|H<1>,5|C<3>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a]){2|C<4>,4|C<3>,5|H<1>}	106.7410	0.000	1	106.5443	0.115	3	107.7085	2.223	6	107.7085	2.223	6	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[3x6]	C[6,6]	N[6,6]	4:4:2:3:	4:4:1:1:	4:3:	C[6,6]-4:C[6,6]-4:N[6,6]-2:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[6,6a]C[4x6]H)(H)2	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a])	C[3x6](C[6,6]C[3x6]HH)2(N[6,6]C[6,6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]N[6,6]C[6a])(C[3x6]C[6,6a]C[4x6]H)(H)2{1|C<4>,3|H<1>,5|C<3>}	N[6,6](C[3x6]C[6,6]2C[6a])(C[6,6]C[4x6]C[6a]){2|C<4>,4|C<3>,5|H<1>}	106.4460	0.414	2	106.5443	0.115	3	107.7085	2.223	6	107.7085	2.223	6	106.8050	2.734	16	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[4x6]	C[3x6]	N[6,6]	4:3:2:4:	4:4:4:1:	4:3:	C[3x6]-4:C[6,6]-3:N[6,6]-2:C[6]-4:	C[4x6]-4:C[6,6]-4:C[6]-4:H-1:	C[4x6]-4:C[6,6]-3:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(C[6]C[6]HH)	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6]HH)(H)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(C[6]C[6]HH){1|O<2>,3|C<4>,6|H<1>}	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O){1|N<3>,1|O<1>,3|H<1>,4|C<4>}	108.0330	0.178	2	108.0330	0.032	2	108.0330	0.032	2	108.0330	0.032	2	108.0860	0.024	3	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[4x6]	C[3x6]	N[6,6]	4:3:4:2:	4:4:4:1:	4:3:	C[3x6]-4:C[6,6]-3:C[6]-4:N[6,6]-2:	C[4x6]-4:C[6,6]-4:C[6]-4:H-1:	C[4x6]-4:C[6,6]-3:	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[6,6a]HH)(N[6,6]C[6,6])	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6,6a]HH)(H)	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]N[5,6,6]O)(C[6]C[6,6a]HH)(N[6,6]C[6,6]){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3x6](C[4x6]C[6,6]N[6,6]C[6])(C[6,6]C[5,3x6]HH)(C[6]C[6,6a]HH)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[5,3x6]O){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	108.1920	0.000	1	108.1920	0.000	1	108.1920	0.000	1	108.1920	0.000	1	108.0860	0.024	3	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:2:1:	4:4:1:1:	4:3:	C[5,6]-3:C[6,6]-4:N[6]-2:H-1:	C[4x6]-4:C[6,6]-4:H-1:H-1:	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[6,6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[5,6]N[6]H)(H)2	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[6,6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[5,6]N[6]H)(H)2{1|H<1>,1|N<2>,2|C<3>,3|C<4>}	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>}	110.0960	0.000	1	110.0960	0.000	1	110.0960	0.000	1	110.0960	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	3:4:2:1:	4:4:3:1:	4:3:	C[6,6a]-3:C[6,6]-4:N[6]-2:H-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S){1|C<4>,2|H<1>,3|C<3>}	108.6830	0.000	1	108.6830	0.000	1	108.6830	0.000	1	108.6830	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:2:2:1:	4:4:1:1:	3:4:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]H)(H)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6,6]O[6]H)	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]H)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6,6]O[6]H){2|C<4>,2|H<1>,3|C<3>}	110.7880	0.000	1	110.7880	0.000	1	110.7880	0.000	1	110.7880	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:2:2:1:	4:4:2:1:	4:3:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H)	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]O)	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]O){1|O<2>,2|C<4>,3|H<1>}	109.3920	0.330	2	109.3920	0.109	2	109.3920	0.109	2	109.3920	0.109	2	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:2:2:4:	4:4:1:1:	4:3:	C[6,6]-4:O[6]-2:N[6]-2:C-4:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(N[6]C[5,6])(CH3)	C[6,6](C[6,6]C[6,6a]N[5,6]H)(C[6,6]N[6]O[6]C)(H)2	N[6](C[6,6]C[6,6]O[6]C)(C[5,6]N[5,6]S[5])	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(N[6]C[5,6])(CH3){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6,6](C[6,6]C[6,6a]N[5,6]H)(C[6,6]N[6]O[6]C)(H)2{1|C<4>,3|C<3>}	N[6](C[6,6]C[6,6]O[6]C)(C[5,6]N[5,6]S[5]){1|C<3>,2|H<1>,3|C<4>}	113.0240	0.000	1	113.0240	0.000	1	113.0240	0.000	1	113.0240	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:2:4:1:	4:3:4:1:	3:4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	120.3550	0.000	1	120.3550	0.000	1	120.3550	0.000	1	120.3550	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:2:4:1:	4:4:4:1:	3:4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){2|C<3>,3|C<4>,4|H<1>}	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:1:	4:4:2:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	113.3570	0.000	1	113.3570	0.000	1	110.8966	2.122	8	110.8966	2.122	8	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:1:	4:4:2:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	110.1790	0.679	6	110.1790	0.461	6	110.8966	2.122	8	110.8966	2.122	8	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:1:	4:4:2:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	112.7420	0.000	1	112.7420	0.000	1	110.8966	2.122	8	110.8966	2.122	8	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:1:	4:4:4:4:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]O[6]HH)(CH3)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]O[6]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,2|H<1>,3|C<4>}	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:O-2:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH)	C[6,6](C[6,6]C[6]N[6]O)(C[6,6]C[6]2H)(H)2	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]O)(C[6,6]C[6]2H)(H)2{1|C<3>,2|C<4>,5|H<1>}	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]){2|C<3>,3|C<4>,5|H<1>}	112.1190	0.000	1	112.1817	0.004	3	112.1817	0.004	3	112.1817	0.004	3	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6,6]	C[6,6]	N[6]	4:4:2:2:	4:4:1:1:	4:3:	C[6,6]-4:C[6]-4:N[6]-2:O-2:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6]-3:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH)	C[6,6](C[6,6]C[6]N[6]O)(C[6,6]C[6]2H)(H)2	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6])	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6])(OH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]N[6]O)(C[6,6]C[6]2H)(H)2{1|C<3>,1|C<4>,6|H<1>}	N[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]){2|C<3>,2|C<4>,6|H<1>}	112.2130	0.045	2	112.1817	0.004	3	112.1817	0.004	3	112.1817	0.004	3	111.3445	6.616	20	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	4:2:1:1:	4:4:4:4:	4:3:	C[6,6]-4:N[6]-2:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-3:	C[6](C[6,6]C[3x6]C[6]C)(N[6]C[6])(H)2	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]N[6]HH)(CH3)	N[6](C[6]C[6,6]HH)(C[6]C[3x6]H)	C[6](C[6,6]C[3x6]C[6]C)(N[6]C[6])(H)2{3|C<4>,4|H<1>}	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]N[6]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[3x6]H){5|C<4>}	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	113.3473	11.326	4	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	4:2:4:4:	4:4:4:1:	4:3:	C[6,6]-4:N[6]-2:C-4:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6])(CH3)2	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]CC)(H)	N[6](C[6]C[6,6]CC)(C[6]C[6,6]C)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6])(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]CC)(H){2|C<3>,3|H<1>}	N[6](C[6]C[6,6]CC)(C[6]C[6,6]C){1|C<3>,2|C<4>,2|H<1>}	113.9700	0.000	1	113.9700	0.000	1	113.9700	0.000	1	113.9700	0.000	1	113.3473	11.326	4	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	4:3:2:1:	4:4:3:3:	4:3:	C[6,6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C[6]-3:	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(N[6]C[6])(H)	C[6,6](C[6]C[6a]N[6]H)2(C[6]N[6]O)2	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(N[6]C[6])(H){3|C<3>,3|H<1>,3|N<3>,3|O<1>}	C[6,6](C[6]C[6a]N[6]H)2(C[6]N[6]O)2{3|H<1>,6|C<3>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>}	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	113.3473	11.326	4	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6,6]	N[6]	4:3:2:1:	4:4:4:1:	4:3:	C[6,6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6])(H)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]O[6]2H)(C[6]C[6]HH)(H)	N[6](C[6]C[6,6]C[6a]H)(C[6]C[6a]O[6])	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,2|O<2>,3|C<3>,5|H<1>}	C[6,6](C[6]C[6a]N[6]H)(C[6,6]O[6]2H)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[6](C[6]C[6,6]C[6a]H)(C[6]C[6a]O[6]){1|H<1>,2|C<4>,4|C<3>}	111.3340	0.000	1	111.3340	0.000	1	111.3340	0.000	1	111.3340	0.000	1	113.3473	11.326	4	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	2:4:1:1:	4:4:1:1:	3:4:	N[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6](N[6]C[5a,6])(C[6]C[6]HH)(H)2	C[6](C[6]N[5a,6]HH)(C[6]N[6]HH)(H)2	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH)	C[6](N[6]C[5a,6])(C[6]C[6]HH)(H)2{1|N<3>,1|S<2>,2|H<1>}	C[6](C[6]N[5a,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.0495	0.125	2	113.0495	0.016	2	113.0495	0.016	2	113.0495	0.016	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	2:4:4:1:	4:4:1:1:	3:4:	N[6]-2:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6](N[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	C[6](C[6]C[6,6a]HN)(C[6]N[6]CH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](N[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6,6a]HN)(C[6]N[6]CH)(H)2{2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|C<4>,2|C<3>,3|H<1>}	107.1500	0.000	1	107.1500	0.000	1	107.1500	0.000	1	107.1500	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(H)2{4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){3|H<1>,5|C<3>}	120.9500	0.000	1	120.9500	0.000	1	120.9500	0.000	1	114.0775	94.463	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]N[6]HH)(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]S)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]N[6]HH)(H){1|S<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]S)(H)2{4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|N<3>,3|H<1>,4|C<3>}	107.2050	0.000	1	107.2050	0.000	1	107.2050	0.000	1	114.0775	94.463	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:2:4:1:	4:4:2:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6]-4:C[6]-4:S-2:H-1:	C[6,6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H){4|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	106.4630	0.000	1	106.4630	0.000	1	106.4630	0.000	1	106.4630	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	3:4:3:1:	4:3:	C[6,6a]-3:C[6]-4:N[6]-2:H-1:	C[6,6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[6]N[6]S)(H)	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]S)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,2|S<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[6]N[6]S)(H){1|C<4>,1|H<1>,5|C<3>}	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]S){1|C<4>,2|H<1>,4|C<3>}	111.4480	0.000	1	111.4480	0.000	1	111.4480	0.000	1	111.4480	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:2:4:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H){2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H){4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:1:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a,6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	C[6](C[6a]C[6a,6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){3|C<3>,3|H<1>}	111.3100	0.000	1	111.3100	0.000	1	111.2843	0.863	4	111.2843	0.863	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:1:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){3|C<3>,3|H<1>}	111.2757	1.137	3	111.2757	1.294	3	111.2843	0.863	4	111.2843	0.863	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:1:1:	4:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(H)2	N[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(H)2{1|Cl<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6a]C[6]H)2{1|Cl<1>,1|C<4>,2|H<1>,5|C<3>}	107.1910	0.000	1	107.1910	0.000	1	107.1910	0.000	1	107.1910	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:4:1:	3:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(H){4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|H<1>,5|C<3>}	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:4:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(N[6]N[6]H)(CF3)(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]C)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H){1|N<3>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]N[6]H)(CF3)(H){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	108.5840	0.102	2	108.5840	0.010	2	108.5840	0.010	2	108.5840	0.010	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:3:4:3:	3:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:C-4:N-3:	C[5,6]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(N[6]C[5,6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(N[6]C[5,6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]O)(CC[6a]HH)(NCH){4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,5|C<3>}	111.5560	0.000	1	111.5560	0.000	1	111.5560	0.000	1	111.5560	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:1:1:	3:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[5,6])(H)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6a]N[6]H)(H)2	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[5,6])(H){2|N<3>,3|C<3>,3|H<1>}	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6a]N[6]H)(H)2{1|N<2>,5|C<3>}	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	112.3135	0.206	2	112.3135	0.042	2	112.3135	0.042	2	112.3135	0.042	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:1:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HO)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){2|O<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HO)(H)2{3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6]){1|C<4>,2|H<1>,4|C<3>}	111.4990	0.621	2	111.4990	0.385	2	111.4990	0.385	2	111.4990	0.385	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:2:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(CC[6a]HN)(O[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(N[6]C[6])(H){2|H<1>,4|C<3>}	C[6](C[6]C[6a]N[6]H)(CC[6a]HN)(O[6]C[6])(H){1|O<1>,3|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	108.0800	0.000	1	108.0800	0.000	1	108.0800	0.000	1	108.0800	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:3:2:	4:3:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H){1|N<3>,1|S<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN){1|H<1>,5|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	107.9240	0.000	1	107.9240	0.000	1	107.9240	0.000	1	107.9240	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:4:1:	3:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|N<3>,1|S<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HH)(CCCH)(H){4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	111.2950	0.000	1	111.2950	0.000	1	110.5955	0.979	2	110.5955	0.979	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:1:	4:4:4:1:	3:4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HN)(CH3)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|S<2>,2|C<3>,2|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]HN)(CH3)(H){4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	109.8960	0.000	1	109.8960	0.000	1	110.5955	0.979	2	110.5955	0.979	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:4:	4:4:1:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CH3)	C[6](C[6]C[6a]N[6]C)(C[6]S[6]CH)(H)2	N[6](C[6]C[6a]C[6]C)(C[6]S[6]N)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]S[6]CH)(H)2{3|C<3>}	N[6](C[6]C[6a]C[6]C)(C[6]S[6]N){1|C<4>,2|C<3>,2|H<1>}	110.0355	2.146	2	110.0355	4.606	2	110.2180	1.699	4	110.2180	1.699	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	3:4:2:4:	4:4:1:1:	4:3:	C[6a]-3:C[6]-4:N[6]-2:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CHHI)	C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2	N[6](C[6]C[6a]C[6]C)(C[6]O[6]C)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CHHI){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2{3|C<3>}	N[6](C[6]C[6a]C[6]C)(C[6]O[6]C){1|C<4>,2|C<3>,2|H<1>}	110.4005	0.598	2	110.4005	0.357	2	110.2180	1.699	4	110.2180	1.699	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:3:4:3:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2{1|H<1>,5|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<3>,5|C<3>}	114.4130	0.000	1	114.4130	0.000	1	114.4130	0.000	1	114.4130	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{1|C<4>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2{1|N<3>,3|C<3>}	N[6](C[6]C[5a,6]C)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	115.2880	0.000	1	118.4497	18.037	3	117.9485	13.029	4	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2{1|N<3>,3|C<3>}	N[6](C[6]C[5a,6]C)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	120.0305	4.591	2	118.4497	18.037	3	117.9485	13.029	4	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(H)2{1|N<3>,3|C<3>}	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	116.4450	0.000	1	116.4450	0.000	1	117.9485	13.029	4	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6a]C)(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C)(C[6]C[6]HH){2|C<3>,2|H<1>}	110.7560	0.000	1	110.7560	0.000	1	111.9568	0.905	5	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH){2|H<1>,4|C<3>}	112.6860	0.313	2	112.6860	0.098	2	111.9568	0.905	5	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6a]S)(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{1|S<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]S)(C[6]C[6]HH){2|C<3>,2|H<1>}	112.5300	0.000	1	112.5300	0.000	1	111.9568	0.905	5	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{3|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]N[6]HH)(H)2{4|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH){2|H<1>,4|C<3>}	111.1260	0.000	1	111.1260	0.000	1	111.9568	0.905	5	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	N[5,6]-3:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]N[5,6]HH)(N[6]C[6,6])(H)2	C[6](N[5,6]C[5,6,6]C[5])(C[6]N[6]HH)(H)2	N[6](C[6,6]C[5,6,6]C[6,6a])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(N[6]C[6,6])(H)2{1|C<3>,2|C<4>}	C[6](N[5,6]C[5,6,6]C[5])(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[6,6]C[5,6,6]C[6,6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	N[5,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]N[5,6]HH)(N[6]C[6])(H)2	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(H)2	N[6](C[6]C[5,6]C[6a])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(N[6]C[6])(H)2{1|C<3>,2|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[5,6]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	114.1080	0.000	1	114.1080	0.000	1	114.1080	0.000	1	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]N[5a,6]HH)(N[6]C[6])(H)2	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)	C[6](C[6]N[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{4|C<3>}	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	113.1940	0.000	1	113.1940	0.000	1	113.1940	0.000	1	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]N[6,6]HH)(N[6]C[6])(H)2	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)	C[6](C[6]N[6,6]HH)(N[6]C[6])(H)2{1|C<3>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	114.2084	10.700	13	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:2:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]HH)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	N[6](C[6]C[5a]C[6])(C[6]C[6]HH){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	109.5980	0.414	2	109.5980	0.172	2	109.9565	0.233	4	109.9565	0.233	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:2:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH){2|C<3>,2|H<1>,2|N<2>}	110.3150	0.115	2	110.3150	0.013	2	109.9565	0.233	4	109.9565	0.233	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:2:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<2>,4|H<1>}	118.6068	5.445	4	118.6068	29.644	4	118.6068	29.644	4	115.8536	24.522	8	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:2:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]O[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(N[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|O<2>,4|H<1>}	113.1005	2.713	4	113.1005	7.361	4	113.1005	7.361	4	115.8536	24.522	8	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:2:4:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6](C[6]O[6]CH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H)	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)	C[6](C[6]O[6]CH)(N[6]C[6])(H)2{2|C<3>}	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H){1|C<3>,1|O<1>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	111.1157	0.921	3	111.1157	0.848	3	111.1157	0.848	3	111.1157	0.848	3	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:3:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(C[6]N[6]O)(H)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|N<3>,1|O<1>}	C[6](C[6]N[6]HH)(C[6]N[6]O)(H)2{1|C<3>,1|S<4>}	N[6](C[6]C[6a]N[6])(C[6]C[6]HH){1|S<4>,2|H<1>,3|C<3>}	109.3430	0.075	2	109.3430	0.006	2	109.3430	0.006	2	109.3430	0.006	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:3:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	109.1715	0.637	2	109.1715	0.406	2	109.3960	0.230	4	109.3960	0.230	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:3:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	109.6205	0.288	2	109.6205	0.083	2	109.3960	0.230	4	109.3960	0.230	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[6])(H)2	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6]N[6]HH)(H)2	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	C[6](C[6]C[5,6]HH)(N[6]C[6])(H)2{1|O<2>,3|C<3>}	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6]N[6]HH)(H)2{1|N<3>,1|O<1>,3|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.1807	0.932	3	113.1807	0.868	3	113.1807	0.868	3	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(H)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]N[6]HH)(H)2{3|C<3>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	118.1790	0.000	1	118.1790	0.000	1	113.8342	5.262	6	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	C[6](C[6]N[5,6]CH)(C[6]N[6]HH)(H)2	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|H<1>,1|N<3>,2|C<4>}	C[6](C[6]N[5,6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){3|H<1>,4|C<4>}	111.6740	0.000	1	111.6740	0.000	1	113.8342	5.262	6	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	114.0900	0.000	1	114.0900	0.000	1	113.8342	5.262	6	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|P<4>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,1|P<4>,2|H<1>}	113.2440	0.646	2	113.2440	0.418	2	113.8342	5.262	6	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|N<3>,1|S<2>,2|H<1>}	C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	112.5740	0.000	1	112.5740	0.000	1	113.8342	5.262	6	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	112.6450	0.324	2	112.6450	0.105	2	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	112.3810	0.000	1	113.0065	0.783	2	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	113.6320	0.000	1	113.0065	0.783	2	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>}	113.5392	0.967	5	111.6564	5.833	12	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Cu<4>,2|H<1>,3|C<4>}	110.2085	2.727	2	111.6564	5.833	12	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Pd<4>,2|H<1>,3|C<4>}	110.0257	1.788	3	111.6564	5.833	12	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Si<4>,2|H<1>,3|C<4>}	113.6160	0.000	1	111.6564	5.833	12	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){3|C<4>,3|H<1>}	108.0710	0.000	1	111.6564	5.833	12	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6,6]N[6,6]S[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|N<3>,1|S<2>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(H)2{2|C<3>}	N[6](C[6,6]N[6,6]S[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	111.9625	1.402	2	111.9625	1.966	2	111.9503	4.191	18	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]C[6,6]HH)(C[6]N[6]HH)(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>}	N[6](C[6]C[6,6]O)(C[6]C[6]HH){2|H<1>,3|C<4>}	111.2490	0.000	1	111.2490	0.000	1	109.9555	3.346	2	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)2(H)2{1|C<3>,1|H<1>}	N[6](C[6]C[6a]N[6])(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	108.6620	0.000	1	108.6620	0.000	1	109.9555	3.346	2	112.3298	4.724	29	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2	C[6](C[6,6]C[6,6a]C[6]S[6])(C[6]N[6]HH)(H)2	N[6](C[6]C[6]HH)(C[6]S[6]N)	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[6](C[6,6]C[6,6a]C[6]S[6])(C[6]N[6]HH)(H)2{1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[6]HH)(C[6]S[6]N){1|C<4>,2|H<1>}	117.0110	0.000	1	117.0110	0.000	1	116.7606	0.040	5	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2	C[6](C[6,6]C[6]2S[6])(C[6]N[6]HH)(H)2	N[6](C[6]C[6]HH)(C[6]S[6]N)	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2{1|N<3>,1|S<2>,2|C<4>}	C[6](C[6,6]C[6]2S[6])(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	N[6](C[6]C[6]HH)(C[6]S[6]N){1|C<4>,2|H<1>}	116.6980	0.165	4	116.6980	0.027	4	116.7606	0.040	5	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O){1|C<4>,4|H<1>}	111.8600	1.213	2	111.8600	1.472	2	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(C[6]O[6]HH)(H)2	N[6](C[6]C[6]HH)(C[6]O[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]O[6]HH)(H)2{1|C<3>}	N[6](C[6]C[6]HH)(C[6]O[6]C){1|C<4>,2|H<1>}	113.4920	0.000	1	113.4920	0.000	1	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	N[6](C[6]C[6]HH)(C[6]S[6]S)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,2|S<2>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>}	N[6](C[6]C[6]HH)(C[6]S[6]S){1|C<4>,2|H<1>}	116.9315	1.133	2	116.9315	1.285	2	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)2(H)2{1|C<3>,1|C<4>}	N[6](C[6]C[6]HH)(C[6]N[6]C){2|C<4>,2|H<1>}	110.0906	1.674	7	110.9084	4.803	9	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)2(H)2{1|C<3>,1|N<3>}	N[6](C[6]C[6]HH)(C[6]N[6]C){1|C<4>,1|N<3>,2|H<1>}	113.7710	0.742	2	110.9084	4.803	9	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|N<2>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)2(H)2{1|C<3>,1|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,3|H<1>}	109.9930	0.000	1	110.6143	0.331	3	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6]HH)2(H)2{1|C<3>,1|C<4>}	N[6](C[6]C[6]HH)(C[6]N[6]N){2|C<4>,2|H<1>}	110.9250	0.288	2	110.6143	0.331	3	111.8291	6.796	17	112.9499	9.660	22	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	111.6320	1.230	2	111.6320	1.514	2	111.6320	1.514	2	111.1765	1.809	21	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	P[6,6]-4:C[6]-4:	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2	C[6](C[6]N[6]HH)(C[6]O[6]HH)(H)2	N[6](P[6,6]N[6]2O[6])(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2{1|O<2>,2|H<1>,2|N<2>}	C[6](C[6]N[6]HH)(C[6]O[6]HH)(H)2{1|P<4>}	N[6](P[6,6]N[6]2O[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|P<4>}	110.5845	1.179	10	110.5845	1.389	10	110.8371	1.198	17	111.1765	1.809	21	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	P[6,6]-4:C[6]-4:	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2	C[6](C[6]N[6]HH)2(H)2	N[6](P[6,6]N[6]3)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2{1|N<3>,2|H<1>,2|N<2>}	C[6](C[6]N[6]HH)2(H)2{1|C<4>,1|P<4>}	N[6](P[6,6]N[6]3)(C[6]C[6]HH){2|C<4>,2|H<1>,2|P<4>}	111.1979	0.923	7	111.1979	0.852	7	110.8371	1.198	17	111.1765	1.809	21	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)2	N[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	113.6060	1.147	2	113.6060	1.315	2	113.6060	1.315	2	111.1765	1.809	21	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:2:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5,6]HO)(N[6]C[6])(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]HH)(OH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]HH)	C[6](C[6]C[5,6]HO)(N[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]HH)(OH)(H){1|C<3>,1|O<2>,2|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH){1|H<1>,2|C<4>,2|O<2>}	110.1100	0.000	1	110.1100	0.000	1	110.1100	0.000	1	110.1100	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:2:1:	4:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(H)2	C[6](C[6]C[6]HO)(C[6]N[6]HH)(OH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]HH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:3:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,1|H<1>,3|C<3>}	113.1130	0.000	1	113.1130	0.000	1	113.1130	0.000	1	113.1130	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:4:1:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	C[6](C[6]C[6a]O[6]H)(C[6]N[6]HH)(CBrHH)(H)	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]O[6]H)(C[6]N[6]HH)(CBrHH)(H){3|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:4:1:	4:3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CH3)(H)	N[6](C[6]C[6]HH)(C[6]C[6]C)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CH3)(H){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C){2|C<4>,3|H<1>}	116.2830	0.000	1	116.2830	0.000	1	116.2830	0.000	1	116.2830	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:1:1:	4:4:4:4:	3:4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]CC)(N[6]C[6,6])(H)2	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	C[6](C[6]C[6]CC)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	C[6](C[6]N[6,6]HH)(C[6]N[6]HH)(CCHH)2{1|C<3>,1|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|H<1>,5|C<4>}	116.0580	0.000	1	116.0580	0.000	1	116.0580	0.000	1	116.0580	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:2:1:	3:4:4:2:	3:4:	C[6]-4:N[6]-2:O-2:H-1:	C[6]-3:C[6]-4:C-4:O-2:	C[6]-3:C[6]-4:	C[6](C[6]C[6]CO)(N[6]C[6])(OC)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]HO)(CH3)(OH)	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)	C[6](C[6]C[6]CO)(N[6]C[6])(OC)(H){3|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]HO)(CH3)(OH){1|H<1>,3|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	113.6050	0.000	1	113.6050	0.000	1	113.6050	0.000	1	113.6050	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:2:1:	4:4:2:1:	4:3:	C[6]-4:N[6]-2:O-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HO)(N[6]C[6])(OC)(H)	C[6](C[6]C[6]HW)(C[6]N[6]HO)(OC)(H)	N[6](C[6]C[6]HO)(C[6]C[6]O)	C[6](C[6]C[6]HO)(N[6]C[6])(OC)(H){1|C<4>,1|H<1>,1|O<2>,1|W<7>}	C[6](C[6]C[6]HW)(C[6]N[6]HO)(OC)(H){1|C<3>,1|H<1>}	N[6](C[6]C[6]HO)(C[6]C[6]O){1|C<4>,1|O<2>,1|W<7>,2|H<1>}	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]CH)(H)2	N[6](C[6]N[5a,6]O)(C[6]C[6]CH)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]CH)(H)2{1|H<1>,1|N<2>,2|C<3>}	N[6](C[6]N[5a,6]O)(C[6]C[6]CH){2|C<3>,2|H<1>}	110.4470	0.000	1	110.4470	0.000	1	110.4470	0.000	1	110.7960	1.479	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	111.7445	0.347	2	111.7445	0.121	2	110.9123	2.138	3	110.7960	1.479	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	3:4:1:1:	3:4:	C[6]-4:N[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	N[6](C[6]C[6,6a]N)(C[6]C[6]CH)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]N)(C[6]C[6]CH){2|C<3>,2|H<1>}	109.2480	0.000	1	109.2480	0.000	1	110.9123	2.138	3	110.7960	1.479	4	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(H)2	N[6](C[6]C[6]CH)(C[6]O[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(H)2{3|C<3>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	110.6090	0.000	1	110.6090	0.000	1	109.2535	3.675	2	109.2535	3.675	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2	N[6](C[6]C[6]CH)(C[6]O[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2{1|C<3>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	107.8980	0.000	1	107.8980	0.000	1	109.2535	3.675	2	109.2535	3.675	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:1:	4:4:2:1:	4:4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(OH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	107.7020	0.000	1	107.7020	0.000	1	107.7020	0.000	1	107.7020	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:3:3:	4:4:1:1:	4:2:	C[6]-4:N[6]-2:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-2:	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CC)(H)2	N[6](C[6]C[6]CC)(N[6]N[6])	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CC)(H)2{1|C<4>,1|N<2>,2|C<3>}	N[6](C[6]C[6]CC)(N[6]N[6]){2|C<4>,2|H<1>}	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:1:	3:4:2:1:	3:4:	C[6]-4:N[6]-2:C-4:H-1:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H){4|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H){2|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]CH){1|H<1>,1|N<2>,4|C<3>}	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:1:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:C-4:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]ClH)(N[6]C[6])(CH3)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(Cl)(H)	N[6](C[6]C[6a]O[6])(C[6]C[6]CH)	C[6](C[6]C[6]ClH)(N[6]C[6])(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(Cl)(H){3|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]CH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	111.8740	0.692	2	111.8740	0.478	2	111.8740	0.478	2	111.8740	0.478	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:C-4:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	S[6]-4:C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]N[6]CH)(H)2	N[6](S[6]N[6,6]OO)(C[6]C[6]CH)	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]N[6]CH)(H)2{1|C<4>,1|O<2>,1|S<4>,2|H<1>}	N[6](S[6]N[6,6]OO)(C[6]C[6]CH){2|C<4>,2|H<1>}	110.4530	0.571	2	110.4530	0.326	2	110.4530	0.326	2	110.4530	0.326	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:1:	4:4:2:1:	4:4:	C[6]-4:N[6]-2:C-4:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6]-4:	C[6](C[6]C[5,6]HO)(N[6]C[6])(CHHS)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]CH)(OH)(H)	N[6](C[6]C[5,6]CH)(C[6]C[6]CH)	C[6](C[6]C[5,6]HO)(N[6]C[6])(CHHS)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]CH)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	N[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	106.8210	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:2:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:C-4:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(CCHN)(OH)	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)	C[6](C[6]C[6]HH)(N[6]C[6,6])(CCHN)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2{2|C<3>}	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO){1|C<4>,2|C<3>,3|H<1>}	111.0660	0.000	1	111.0660	0.000	1	111.0660	0.000	1	113.3228	1.789	5	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:2:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:C-4:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(CCHH)(OH)	C[6](C[6]N[6]CO)(C[6]S[6]HH)(H)2	N[6](C[6]C[6a]S[6])(C[6]C[6]CO)	C[6](C[6]C[6]HH)(N[6]C[6])(CCHH)(OH){1|C<3>,1|S<2>,2|H<1>}	C[6](C[6]N[6]CO)(C[6]S[6]HH)(H)2{1|C<3>}	N[6](C[6]C[6a]S[6])(C[6]C[6]CO){1|C<4>,2|C<3>,2|H<1>}	113.5490	0.000	1	113.5490	0.000	1	113.8870	0.263	4	113.3228	1.789	5	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:2:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:C-4:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)(OH)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]CO)(H)2	N[6](C[6]C[6a]S[6])(C[6]C[6]CO)	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)(OH){1|H<1>,1|S<2>,2|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]N[6]CO)(H)2{3|C<3>}	N[6](C[6]C[6a]S[6])(C[6]C[6]CO){1|C<4>,2|C<3>,2|H<1>}	113.3780	0.000	1	113.3780	0.000	1	113.8870	0.263	4	113.3228	1.789	5	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:2:	4:4:1:1:	3:4:	C[6]-4:N[6]-2:C-4:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)(OH)	C[6](C[6]C[6a]Se[6]H)(C[6]N[6]CO)(H)2	N[6](C[6]C[6a]Se[6])(C[6]C[6]CO)	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)(OH){1|Se<2>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]Se[6]H)(C[6]N[6]CO)(H)2{3|C<3>}	N[6](C[6]C[6a]Se[6])(C[6]C[6]CO){1|C<4>,2|C<3>,2|H<1>}	114.3105	0.238	2	114.3105	0.057	2	113.8870	0.263	4	113.3228	1.789	5	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:3:	4:4:2:1:	3:4:	C[6]-4:N[6]-2:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6,6]-3:C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO)	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H)	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]CC)	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H){2|C<3>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	107.1130	0.000	1	107.1130	0.000	1	107.1130	0.000	1	107.1130	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:2:4:4:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:C-4:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)2	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2{1|C<3>,2|H<1>}	N[6](C[6]C[6]CC)(C[6]C[6]C){1|C<4>,4|H<1>}	113.9970	0.000	2	113.9970	0.000	2	113.9970	0.000	2	113.9970	0.000	2	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:1:	3:4:1:1:	3:4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6])(H)	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6])(H){1|N<2>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(H)2{5|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	111.6100	0.000	1	111.6100	0.000	1	111.6100	0.000	1	111.6100	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:1:	3:4:1:1:	4:4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6,6a]-3:C[6]-4:H-1:O-1:	C[6]-4:S[6]-4:	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(H)(O)	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6])(H){2|H<1>,2|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(H)(O){1|H<1>,1|S<4>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO){1|H<1>,1|O<1>,4|C<3>}	107.8640	0.000	1	107.8640	0.000	1	107.8640	0.000	1	107.8640	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:1:	3:4:3:1:	4:3:	C[6]-4:C[6a]-3:N[6]-2:H-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]H)	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H){3|H<1>,4|C<3>}	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[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]H){1|H<1>,1|N<3>,4|C<3>}	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:1:	4:3:3:1:	4:3:	C[6]-4:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:C[6]-3:H-1:	C[6]-4:C[6]-3:	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6])(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(C[6]N[6]O)(H)	N[6](C[6]C[6]2H)(C[6]C[6]O)	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(C[6]N[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6]2H)(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:3:2:1:	4:3:4:1:	4:4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:C-4:Cl-1:	C[6]-4:C[6]-4:	C[6](C[6]C[6]ClC)(C[6a]C[6a]2)(N[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl)	N[6](C[6]C[6a]C[6]H)2	C[6](C[6]C[6]ClC)(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CH3)(Cl){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)2{1|Cl<1>,1|C<4>,2|H<1>,5|C<3>}	110.6330	0.000	1	110.6330	0.000	1	110.6330	0.000	1	110.6330	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	914	6:SP3_SP2_SP3	C[6]	C[6]	N[6]	4:4:2:1:	4:4:1:1:	4:3:	C[3x6]-4:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H)	C[6](C[6]C[3x6]N[6]H)(C[6]O[6]CH)(H)2	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O)	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H){2|O<2>,4|C<4>,7|H<1>}	C[6](C[6]C[3x6]N[6]H)(C[6]O[6]CH)(H)2{1|C<3>,3|C<4>}	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O){2|H<1>,4|C<4>}	109.5660	0.000	1	109.5660	0.000	1	109.5660	0.000	1	109.5660	0.000	1	111.9430	8.475	172	111.4773	9.745	215
466	466	917	0:SP3_SP3_SP3	C[6]	C[6]	P[4]	4:4:4:1:	4:4:1:1:	3:3:4:1:	P[4]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	P[4]-3:P[4]-3:C[6]-4:Cl-1:	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H)	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl)	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H){1|P<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2{1|Cl<1>,1|C<4>,2|P<3>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl){6|H<1>,7|C<4>}	110.2365	2.131	2	111.3763	2.465	6	111.3763	2.465	6	111.3763	2.465	6	111.3281	1.683	10	111.3281	1.683	10
466	466	917	0:SP3_SP3_SP3	C[6]	C[6]	P[4]	4:4:4:1:	4:4:1:1:	3:3:4:1:	P[4]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	P[4]-3:P[4]-3:C[6]-4:Cl-1:	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H)	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl)	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H){1|P<4>,3|C<4>,4|H<1>}	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2{1|Cl<1>,1|C<4>,2|P<3>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl){1|Cl<1>,6|H<1>,7|C<4>}	111.9462	1.138	4	111.3763	2.465	6	111.3763	2.465	6	111.3763	2.465	6	111.3281	1.683	10	111.3281	1.683	10
466	466	917	0:SP3_SP3_SP3	C[6]	C[6]	P[4]	4:4:4:1:	4:4:1:1:	3:3:4:4:	C[6]-4:C[6]-4:P[4]-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	P[4]-3:P[4]-3:C[6]-4:C-4:	C[6](C[6]C[6]HH)2(P[4]P[4]2C)(H)	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3)	C[6](C[6]C[6]HH)2(P[4]P[4]2C)(H){1|P<4>,3|C<4>,4|H<1>}	C[6](C[6]C[6]P[4]H)(C[6]C[6]HH)(H)2{2|C<4>,2|P<3>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3){6|H<1>,8|C<4>}	111.2558	0.964	4	111.2558	0.928	4	111.2558	0.928	4	111.2558	0.928	4	111.3281	1.683	10	111.3281	1.683	10
466	466	921	0:SP3_SP3_SP3	C[6]	C[6,6]	Se	4:3:2:1:	4:3:4:1:	4:3:	C[6,6]-4:C[6]-3:Se-2:H-1:	C[6,6]-4:C[6]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SeC[6a])(H)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6a]C[6])(C[6]C[6]SeH)(H)	Se(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SeC[6a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6a]C[6])(C[6]C[6]SeH)(H){1|Se<2>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	Se(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	3:4:3:2:	4:4:1:1:	4:2:	C[6]-3:C[6]-4:C-3:Se-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-2:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC)	C[6](C[6]C[6,6a]HH)(C[6]C[6]SeC)(H)2	Se(C[6]C[6]2C)(CN)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]SeC)(H)2{1|O<1>,2|C<3>}	Se(C[6]C[6]2C)(CN)	113.9135	0.770	2	113.9135	0.593	2	113.9135	0.593	2	113.9135	0.593	2	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:2:2:1:	4:4:1:1:	4:3:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:	C[6](C[6]C[6]HH)(O[6]C[6,6])(SeC[6a])(H)	C[6](C[6]C[6,6]HH)(C[6]O[6]SeH)(H)2	Se(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6](C[6]C[6]HH)(O[6]C[6,6])(SeC[6a])(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]SeH)(H)2{2|C<3>}	Se(C[6]C[6]O[6]H)(C[6a]C[6a]2)	111.6590	0.000	1	111.6590	0.000	1	111.6590	0.000	1	111.6590	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:2:2:1:	4:4:2:1:	4:4:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H)	C[6](C[6]O[6]SeH)(C[6]C[6]HO)(OC)(H)	Se(C[6]C[6]O[6]H)(CCHH)	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]O[6]SeH)(C[6]C[6]HO)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	Se(C[6]C[6]O[6]H)(CCHH)	113.3070	0.000	1	113.3070	0.000	1	113.3070	0.000	1	113.3070	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:2:2:1:	4:4:4:1:	4:4:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6]-4:C-4:	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H)	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H)	Se(C[6]C[6]O[6]H)(CF3)	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H){1|C<4>,4|H<1>}	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	Se(C[6]C[6]O[6]H)(CF3)	108.1770	0.000	1	108.1770	0.000	1	108.1770	0.000	1	108.1770	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	3:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]SeH)(H)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]SeH)(H)2{1|O<2>,2|H<1>,3|C<3>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	105.7080	0.000	1	105.7080	0.000	1	105.7080	0.000	1	105.7080	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:3:2:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6,6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H){4|C<3>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6,6a])(H){4|C<3>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	112.2340	0.000	1	112.2340	0.000	1	110.6930	5.052	3	110.6930	5.052	3	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:3:2:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	108.1140	0.000	1	109.9225	6.541	2	110.6930	5.052	3	110.6930	5.052	3	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:3:2:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	111.7310	0.000	1	109.9225	6.541	2	110.6930	5.052	3	110.6930	5.052	3	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:3:4:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	111.2650	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HO)(Cl)(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HO)(Cl)(H){1|C<4>,1|O<2>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	109.7535	7.757	6	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]SeH)(H)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]SeH)(H)2{1|C<3>,4|C<4>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	108.1800	0.000	1	108.1800	0.000	1	109.0980	6.474	5	109.7535	7.757	6	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	109.9730	0.000	1	109.9730	0.000	1	109.0980	6.474	5	109.7535	7.757	6	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	108.8830	0.000	1	108.8830	0.000	1	109.0980	6.474	5	109.7535	7.757	6	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:1:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	109.2270	4.920	2	109.2270	24.207	2	109.0980	6.474	5	109.7535	7.757	6	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(OH)(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(OH)(H){1|Cl<1>,1|C<4>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	107.1540	0.000	1	107.1540	0.000	1	109.8765	14.824	2	109.8765	14.824	2	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:2:1:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H)	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(OC)(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]SeH)(C[6]C[6]HH)(OC)(H){1|C<4>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	112.5990	0.000	1	112.5990	0.000	1	109.8765	14.824	2	109.8765	14.824	2	110.5012	7.252	19	110.6030	7.077	20
466	466	921	0:SP3_SP3_SP3	C[6]	C[6]	Se	4:4:2:1:	4:4:4:4:	3:4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]SeH)(CH3)2	Se(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]SeH)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	111.2270	0.000	1	111.2270	0.000	1	111.2270	0.000	1	111.2270	0.000	1	110.5012	7.252	19	110.6030	7.077	20
466	466	922	0:SP3_SP3_SP3	C[6,6]	C[6]	S[6]	4:4:3:2:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6]){4|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2{1|O<1>,3|H<1>,4|C<4>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	109.9643	0.355	3	109.9643	0.126	3	110.2087	0.323	4	110.2087	0.323	4	108.1554	5.161	8	107.6082	5.369	10
466	466	922	0:SP3_SP3_SP3	C[6,6]	C[6]	S[6]	4:4:3:2:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6]){3|C<4>,7|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2{1|O<1>,3|H<1>,4|C<4>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O){4|C<4>,5|H<1>}	110.9420	0.000	1	110.9420	0.000	1	110.2087	0.323	4	110.2087	0.323	4	108.1554	5.161	8	107.6082	5.369	10
466	466	922	0:SP3_SP3_SP3	C[6,6]	C[6]	S[6]	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6]){4|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H){1|O<1>,3|C<4>,4|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	105.8753	0.636	3	105.8753	0.404	3	106.1020	0.475	4	106.1020	0.475	4	108.1554	5.161	8	107.6082	5.369	10
466	466	922	0:SP3_SP3_SP3	C[6,6]	C[6]	S[6]	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6]){3|C<4>,7|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H){1|O<1>,3|C<4>,4|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O){4|C<4>,5|H<1>}	106.7820	0.000	1	106.7820	0.000	1	106.1020	0.475	4	106.1020	0.475	4	108.1554	5.161	8	107.6082	5.369	10
466	466	922	0:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:2:4:	4:4:2:1:	4:4:1:	C[6]-4:S[6]-3:S[6]-2:C-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]O[6]H)(S[6]C[6]O)(S[6]C[6])(CH3)	C[6](C[6]C[6]HH)(C[6]S[6]2C)(O[6]C[6])(H)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O)	C[6](C[6]C[6]O[6]H)(S[6]C[6]O)(S[6]C[6])(CH3){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]2C)(O[6]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O){1|O<2>,2|C<4>,3|H<1>}	105.4195	0.470	2	105.4195	0.221	2	105.4195	0.221	2	105.4195	0.221	2	105.4195	0.221	2	107.6082	5.369	10
466	466	922	6:SP3_SP3_SP3	C[3x6]	C[6,6]	S[6,6]	3:4:4:4:	4:4:1:1:	4:4:3:	S[6,6]-3:C[6,6]-4:C[6,6]-4:C-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[3x6](S[6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH)(C[6,6]C[6,6]CO)(CH3)	C[6,6](C[3x6]C[6,6]S[6,6]C)(C[3x6]C[4x6]C[6]H)(H)2	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2)	C[3x6](S[6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH)(C[6,6]C[6,6]CO)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]S[6,6]C)(C[3x6]C[4x6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,4|C<4>}	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	109.3680	0.100	2	109.3680	0.010	2	109.3680	0.010	2	109.3680	0.010	2	104.5262	31.272	4	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[3x6]	C[6,6]	S[6,6]	3:4:4:4:	4:4:4:2:	4:4:3:	S[6,6]-3:C[6,6]-4:C[6,6]-4:C-4:	C[3x6]-4:C[6,6]-4:C-4:O-2:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[3x6](S[6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH)(C[6,6]C[6,6]CO)(CH3)	C[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[4x6]HH)(CH3)(OC)	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2)	C[3x6](S[6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH)(C[6,6]C[6,6]CO)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]S[6,6]C)(C[6,6]C[4x6]HH)(CH3)(OC){2|C<3>,2|C<4>,2|H<1>}	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	99.6844	0.181	2	99.6844	0.033	2	99.6844	0.033	2	99.6844	0.033	2	104.5262	31.272	4	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6,6]	C[4x6]	S[6,6]	4:3:1:1:	4:4:4:3:	4:4:3:	C[4x6]-4:S[6,6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-4:C[6]-3:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(S[6,6]C[3x6]C[6a])(H)2	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6,6]S[6,6]HH)(C[6]C[6]O)	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(S[6,6]C[3x6]C[6a])(H)2{1|O<1>,2|C<3>,3|H<1>,5|C<4>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6,6]S[6,6]HH)(C[6]C[6]O){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	107.3000	0.397	2	107.3000	0.158	2	107.3000	0.158	2	107.3000	0.158	2	107.3000	0.158	2	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6,6]	C[6,6]	S[6]	4:3:2:1:	4:4:2:1:	4:4:1:	C[6,6]-4:S[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H)	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O)	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>,2|O<2>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	105.0260	0.000	1	105.0260	0.000	1	105.0260	0.000	1	105.0260	0.000	1	105.0260	0.000	1	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6,6]	S[6]	4:3:1:1:	4:4:4:1:	4:4:1:	C[6,6]-4:S[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]O)(H)2	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6]HH)(C[6]S[6]HH)(H)	S[6](C[6]C[6,6]HH)2(O)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]O)(H)2{1|C<4>,1|N<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6]HH)(C[6]S[6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	S[6](C[6]C[6,6]HH)2(O){2|H<1>,3|C<4>}	116.0080	0.061	2	116.0080	0.004	2	116.0080	0.004	2	116.0080	0.004	2	116.0080	0.004	2	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:2:1:1:	6:4:4:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:S[6]-2:H-1:H-1:	B[3x3,3x5,12x6]-6:C[6]-4:C[6]-4:	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Mo)(C[6]C[6]HH)2	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2{1|Mo<9>,1|C<4>,2|H<1>,4|B<6>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|B<6>,1|C<4>,2|H<1>}	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Mo)(C[6]C[6]HH)2{1|C<6>,1|S<2>,4|B<6>,8|H<1>}	110.4390	0.156	2	110.4390	0.024	2	110.2353	0.240	4	110.2353	0.240	4	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:2:1:1:	6:4:4:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:S[6]-2:H-1:H-1:	B[3x3,3x5,12x6]-6:C[6]-4:C[6]-4:	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Mo)(C[6]C[6]HH)2	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2{1|Mo<9>,1|C<4>,1|C<6>,2|H<1>,3|B<6>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|B<6>,1|C<4>,2|H<1>}	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Mo)(C[6]C[6]HH)2{1|S<2>,5|B<6>,8|H<1>}	110.0315	0.728	2	110.0315	0.529	2	110.2353	0.240	4	110.2353	0.240	4	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:2:4:1:	3:4:2:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6](S[6]C[6a]N[6])(C[6]O[6]CH)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(CCHH)(H)	S[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])	C[6](S[6]C[6a]N[6])(C[6]O[6]CH)(H)2{3|C<3>}	C[6](C[6]S[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|N<2>,1|O<1>}	S[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	104.8680	0.000	1	104.8680	0.000	1	104.8680	0.000	1	104.8680	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:4:1:1:	4:4:1:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(H)2{1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O){4|C<4>,5|H<1>}	116.2240	0.000	1	116.2240	0.000	1	116.2240	0.000	1	116.2240	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:4:1:1:	5:4:4:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	B[4x3,4x5,4x6]-5:C[6]-4:C[6]-4:	C[6](S[6]B[4x3,4x5,4x6]C[6])(C[6]C[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]S[6]HH)(H)2	S[6](B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(C[6]C[6]HH)2	C[6](S[6]B[4x3,4x5,4x6]C[6])(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>,4|B<6>}	C[6](C[6]C[6]CH)(C[6]S[6]HH)(H)2{1|B<5>,1|C<4>,2|H<1>}	S[6](B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(C[6]C[6]HH)2{1|C<4>,4|B<6>,8|H<1>}	109.8590	0.078	2	109.8590	0.006	2	109.8590	0.006	2	109.8590	0.006	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:1:1:	4:4:1:1:	6:4:4:	S[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	B[5x3,5x5,20x6]-6:C[6]-4:C[6]-4:	C[6](S[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]HH)(H)2	C[6](C[6]C[6]CH)(C[6]S[6]HH)(H)2	S[6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6]C[6]HH)2	C[6](S[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>,5|B<6>}	C[6](C[6]C[6]CH)(C[6]S[6]HH)(H)2{1|B<6>,1|C<4>,2|H<1>}	S[6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6]C[6]HH)2{1|C<4>,5|B<6>,9|H<1>}	109.8743	0.486	6	109.8743	0.236	6	109.8743	0.236	6	109.8743	0.236	6	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:4:1:	4:4:1:1:	4:4:1:	S[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH)(H)	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH)(H){1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	110.5625	0.105	2	110.5625	0.011	2	111.0347	0.674	3	111.0347	0.674	3	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:4:1:	4:4:1:1:	4:4:1:	S[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CH3)(H)	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CH3)(H){1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	111.9790	0.000	1	111.9790	0.000	1	111.0347	0.674	3	111.0347	0.674	3	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	3:4:4:4:	4:4:1:1:	3:4:1:	S[6]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6](S[6]C[6,6a]O)(C[6]C[6]HH)(CH3)2	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O)	C[6](S[6]C[6,6a]O)(C[6]C[6]HH)(CH3)2{1|C<4>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2{1|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(O){1|C<4>,2|C<3>,3|H<1>}	102.5320	0.000	1	102.5320	0.000	1	102.5320	0.000	1	102.5320	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	3:4:2:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6a]O[6]H)(S[6]C[6]O)(H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6])(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)	C[6](C[6]C[6a]O[6]H)(S[6]C[6]O)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O){1|C<3>,1|O<2>,3|H<1>}	110.0385	1.358	2	110.0385	1.845	2	110.0385	1.845	2	110.0385	1.845	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	3:4:2:2:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:O[6]-2:O-2:	C[6,6]-4:C[6]-4:O-1:	C[6](C[6]C[6a]O[6]O)(S[6]C[6,6]O)(H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6,6])(OC)	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O)	C[6](C[6]C[6a]O[6]O)(S[6]C[6,6]O)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6,6])(OC){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	3:4:4:1:	2:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	N[6]-2:C[6]-4:O-1:	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCHH)(H)	S[6](N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(H)2{2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CCHH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	S[6](N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,1|H<1>,2|C<3>}	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:2:1:1:	3:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:C[6]-4:O-1:	C[6](C[6]O[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)(O[6]N[6])(H)2	S[6](C[6]C[5a]N[6])(C[6]C[6]HH)(O)	C[6](C[6]O[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|N<2>}	C[6](C[6]S[6]HH)(O[6]N[6])(H)2{1|C<3>,1|O<1>}	S[6](C[6]C[5a]N[6])(C[6]C[6]HH)(O){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:2:1:1:	4:4:4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:B-4:	C[6](C[6]O[6]HH)(S[6]C[6]B)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	S[6](C[6]C[6]HH)2(BC[6a]3)	C[6](C[6]O[6]HH)(S[6]C[6]B)(H)2{1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|B<4>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2(BC[6a]3){1|O<2>,4|H<1>}	109.8795	0.667	2	109.8795	0.445	2	109.8795	0.445	2	109.8795	0.445	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|O<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){2|H<1>,4|C<3>}	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	113.1506	0.536	17	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)2(O)	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2(O){1|S<3>,4|H<1>}	113.2949	0.441	16	113.2949	0.195	16	113.2949	0.195	16	113.1506	0.536	17	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:1:1:	4:4:4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6](C[6]N[6]HH)(S[6]C[6]C)(H)2	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2	S[6](C[6]C[6]HH)2(CCHH)	C[6](C[6]N[6]HH)(S[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>}	S[6](C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,2|H<1>}	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:3:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HN)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	C[6](C[6]C[6]HN)(S[6]C[6]O)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]S[6]HH)(C[6]N[6]O)(NCH)(H){1|C<3>,1|C<4>,1|O<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){1|H<1>,1|N<3>,4|C<3>}	109.4445	0.766	2	109.4445	0.586	2	109.4445	0.586	2	111.1092	4.817	5	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:3:3:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H)	S[6](C[6]C[6]HH)2(O)	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2{1|C<4>,3|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[6](C[6]C[6]HH)2(O){1|N<3>,2|C<3>,2|H<1>}	112.2190	2.173	3	112.2190	4.723	3	112.2190	4.723	3	111.1092	4.817	5	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:3:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6]HH)(C[6]S[6]C)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<3>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>,2|O<1>}	S[6](C[6]C[6]HH)(C[6]S[6]C)(O){1|C<4>,1|O<1>,2|H<1>}	113.0785	0.639	2	113.0785	0.408	2	113.0785	0.408	2	113.0785	0.408	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]C[6]HN)(C[6]S[6]HH)(H)2	S[6](C[6]C[6]HH)2(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2(O){1|C<4>,4|H<1>}	112.1900	0.385	2	112.1900	0.148	2	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<2>,1|S<2>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,2|H<1>}	112.3110	0.811	4	112.0996	1.118	8	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|S<3>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,2|O<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	111.8882	1.354	4	112.0996	1.118	8	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O){1|O<2>,2|C<4>,3|H<1>}	114.3990	0.799	2	114.3990	0.638	2	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<2>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	113.8580	0.000	1	113.8580	0.000	1	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	C[6](C[6]S[6]HH)2(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<2>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,2|H<1>}	113.1110	0.000	1	113.1110	0.000	1	112.6389	1.481	14	112.6389	1.481	14	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:4:1:	3:4:4:1:	3:4:1:	C[6]-4:S[6]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(CCHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]CH)(O)	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(CCHH)(H){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S[6](N[6]C[6,6a]H)(C[6]C[6]CH)(O){1|C<4>,1|H<1>,2|C<3>}	115.4570	0.000	1	115.4570	0.000	1	115.4570	0.000	1	115.4570	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:4:1:	4:2:1:1:	4:4:1:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]O[6]HH)(S[6]C[6]O)(CH3)(H)	C[6](C[6]S[6]CH)(O[6]C[6])(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)	C[6](C[6]O[6]HH)(S[6]C[6]O)(CH3)(H){1|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O){1|C<3>,1|O<2>,3|H<1>}	108.9680	1.749	2	108.9680	3.060	2	108.9680	3.060	2	108.9680	3.060	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:4:1:	4:4:1:1:	4:3:1:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H)	C[6](C[6]S[6]CH)2(H)2	S[6](C[6]C[6]CH)(C[6]S[6]C)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[6](C[6]S[6]CH)2(H)2{1|C<3>,1|O<1>}	S[6](C[6]C[6]CH)(C[6]S[6]C)(O){1|C<4>,2|H<1>}	111.8790	0.427	2	111.8790	0.182	2	111.8790	0.182	2	111.8790	0.182	2	111.6666	5.284	70	111.2204	9.830	79
466	466	922	6:SP3_SP3_SP3	C[6]	C[6]	S[6]	4:3:4:1:	4:4:1:1:	4:4:1:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H)	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2	S[6](C[6]C[6]CH)(C[6]S[6]CC)(O)	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H){1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>}	S[6](C[6]C[6]CH)(C[6]S[6]CC)(O){1|C<4>,2|H<1>}	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	111.6666	5.284	70	111.2204	9.830	79
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[4x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[4x6]-4:C[5x6]-4:Br-1:H-1:	C[6x6]-4:C[3x6]-4:C[6,6]-4:H-1:	C[3x6]-4:	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H)	C[4x6](C[6x6]C[5x6]C[6x6]H)(C[3x6]C[5x6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[3x6]C[4x6]C[5x6]H)	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H){4|C<4>,5|H<1>}	C[4x6](C[6x6]C[5x6]C[6x6]H)(C[3x6]C[5x6]BrH)(C[6,6]C[6,6]HH)(H){4|C<4>,5|H<1>}	Br(C[3x6]C[4x6]C[5x6]H)	113.4865	0.818	2	113.4865	0.669	2	113.4865	0.669	2	113.4865	0.669	2	113.4865	0.669	2	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[5x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[4x6]-4:C[5x6]-4:Br-1:H-1:	C[5x6]-4:C[5x6]-4:C[3x6]-4:H-1:	C[3x6]-4:	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H)	C[5x6](C[5x6]C[3x6]C[5x6]H)(C[5x6]C[6,6]C[6x6]H)(C[3x6]C[4x6]BrH)(H)	Br(C[3x6]C[4x6]C[5x6]H)	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H){4|C<4>,5|H<1>}	C[5x6](C[5x6]C[3x6]C[5x6]H)(C[5x6]C[6,6]C[6x6]H)(C[3x6]C[4x6]BrH)(H){1|Br<1>,4|C<4>,6|H<1>}	Br(C[3x6]C[4x6]C[5x6]H)	114.2920	0.608	2	114.2920	0.370	2	114.2920	0.370	2	114.2920	0.370	2	114.2920	0.370	2	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:3:3:1:	4:4:4:3:	4:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Br-1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(Br)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO)	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(Br){2|C<4>,2|H<1>}	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	Br(C[3x6]C[6,6]3)	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:3:1:	4:4:1:1:	4:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:Br-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	Br(C[3x6]C[5,6,6]C[6,6]2)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[3x6]C[5,6,6]C[6,6]2)	109.4980	0.000	1	110.3740	0.746	3	110.3740	0.746	3	110.3740	0.746	3	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:3:1:	4:4:1:1:	4:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:Br-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	Br(C[3x6]C[5,6,6]C[6,6]2)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br){1|C<4>,2|C<3>,6|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<3>,2|C<4>,3|H<1>}	Br(C[3x6]C[5,6,6]C[6,6]2)	110.8120	0.584	2	110.3740	0.746	3	110.3740	0.746	3	110.3740	0.746	3	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2C)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){2|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2C)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	108.3330	0.000	1	108.0498	0.129	4	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2C)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){6|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2C)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	107.9553	0.374	3	108.0498	0.129	4	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2Cl)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){1|Cl<1>,1|F<1>,1|I<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2Cl)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	110.7810	0.000	1	110.7810	0.000	1	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2F)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){1|Cl<1>,1|F<1>,1|I<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2F)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	108.3940	0.000	1	108.3940	0.000	1	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2H)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){2|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	108.0095	0.255	2	107.8022	0.316	5	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2H)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	107.6640	0.726	3	107.8022	0.316	5	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2I)(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){1|Cl<1>,1|F<1>,1|I<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2Br)(C[3x6]C[6,6]2I)(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	108.1660	0.000	1	108.1660	0.000	1	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[3x6]	C[6,6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:Br-1:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)3(Br)	C[6,6](C[3x6]C[6,6]2Br)2(H)2	Br(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(Br){3|Br<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2Br)2(H)2{2|C<4>,8|H<1>}	Br(C[3x6]C[6,6]3)	108.3023	0.610	11	108.3023	0.372	11	108.2555	0.591	23	108.2555	0.591	23	108.7144	2.257	27	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[4x6]	C[3x6]	Br	4:4:3:1:	4:4:2:1:	4:	C[4x6]-4:C[3x6]-4:C[6,6]-3:Br-1:	C[4x6]-4:C[6,6]-4:O[6]-2:H-1:	C[4x6]-4:	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]O[6]H)(C[6,6]O[6,6]O)(Br)	C[3x6](C[4x6]C[4x6]C[6,6]Br)(C[6,6]C[3x6]HH)(O[6]C[6])(H)	Br(C[4x6]C[3x6]C[4x6]C[6,6])	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]O[6]H)(C[6,6]O[6,6]O)(Br){1|C<3>,3|C<4>,3|H<1>}	C[3x6](C[4x6]C[4x6]C[6,6]Br)(C[6,6]C[3x6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	Br(C[4x6]C[3x6]C[4x6]C[6,6])	111.1460	0.000	1	111.1460	0.000	1	111.1460	0.000	1	111.1460	0.000	1	111.1460	0.000	1	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[4x6]	C[4x6]	Br	4:4:3:1:	4:3:4:1:	4:	C[4x6]-4:C[3x6]-4:C[6,6]-3:Br-1:	C[4x6]-4:C[3x6]-3:C[6,6]-4:H-1:	C[4x6]-4:	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]O[6]H)(C[6,6]O[6,6]O)(Br)	C[4x6](C[4x6]C[3x6]C[6,6]Br)(C[3x6]C[3x6]C[6])(C[6,6]C[6]2H)(H)	Br(C[4x6]C[3x6]C[4x6]C[6,6])	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]O[6]H)(C[6,6]O[6,6]O)(Br){1|C<3>,3|C<4>,3|H<1>}	C[4x6](C[4x6]C[3x6]C[6,6]Br)(C[3x6]C[3x6]C[6])(C[6,6]C[6]2H)(H){1|O<1>,2|C<4>,2|O<2>,7|H<1>}	Br(C[4x6]C[3x6]C[4x6]C[6,6])	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H)	Br(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]Br)	109.8165	1.637	2	109.8130	2.910	4	109.8130	2.910	4	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H)	Br(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H){2|Br<1>,1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]Br)	109.8095	2.460	2	109.8130	2.910	4	109.8130	2.910	4	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H){3|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	112.4220	0.000	1	112.4220	0.000	1	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)2(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)2(H){3|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	108.9570	0.000	1	108.9570	0.000	1	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H){2|Br<1>,1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	107.6380	0.000	1	107.6380	0.000	1	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)2(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)2(H){3|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	108.6400	0.000	1	108.6400	0.000	1	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]Br2)(C[6,6]C[6,6]BrH)(H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	116.6870	0.000	1	116.6870	0.000	1	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	3:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	111.1775	0.086	2	111.1775	0.007	2	110.9570	9.245	7	110.5410	6.753	11	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:2:1:	4:	C[3x6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H)	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	Br(C[6,6]C[3x6]2H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H){1|S<4>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){1|N<3>,2|C<4>,3|H<1>}	Br(C[6,6]C[3x6]2H)	111.1590	1.160	2	111.1590	1.345	2	111.1590	1.345	2	111.1590	1.345	2	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:3:1:	4:	C[3x6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H)	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(N[6,6]C[3x6]S)(H)	Br(C[6,6]C[3x6]2H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H){1|S<4>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(N[6,6]C[3x6]S)(H){1|O<2>,2|C<4>,3|H<1>}	Br(C[6,6]C[3x6]2H)	112.5430	0.345	2	112.5430	0.119	2	112.5430	0.119	2	111.6134	0.876	5	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:3:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:Br-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<3>,2|C<4>,3|H<1>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br){1|C<4>,2|C<3>,6|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	111.0435	0.701	2	110.9937	0.253	3	110.9937	0.253	3	111.6134	0.876	5	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:3:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:Br-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]H)(Br){1|C<3>,2|C<4>,5|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	110.8940	0.000	1	110.9937	0.253	3	110.9937	0.253	3	111.6134	0.876	5	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[4,6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[3x6](C[4,6,6]C[4,6,6]C[4]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	C[3x6](C[4,6,6]C[4,6,6]C[4]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H){2|Br<1>,2|C<4>,5|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	108.8475	0.005	2	108.8475	0.000	2	108.8475	0.000	2	110.1207	2.358	7	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[4x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]BrH)(C[6,6]C[6,6]HH)(H){1|Br<1>,1|Cl<1>,1|C<3>,3|C<4>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	108.9935	0.807	2	108.9935	0.651	2	108.9935	0.651	2	110.1207	2.358	7	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6,6]-4:C[3x6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[3x6]C[6,6]H)(Br)(H)	C[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[5,6,6]BrH)(C[6,6]C[6,6]HH)(H)	Br(C[6,6]C[5,6,6]C[3x6]H)	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[3x6]C[6,6]H)(Br)(H){4|C<4>,4|H<1>}	C[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[5,6,6]BrH)(C[6,6]C[6,6]HH)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	Br(C[6,6]C[5,6,6]C[3x6]H)	111.7030	0.000	1	111.7030	0.000	1	111.7030	0.000	1	110.1207	2.358	7	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6,6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H)	C[3x6](C[6,6]C[5,6,6]BrH)(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]HH)(H)	Br(C[6,6]C[5,6,6]C[3x6]H)	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[3x6](C[6,6]C[5,6,6]BrH)(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]HH)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	Br(C[6,6]C[5,6,6]C[3x6]H)	111.6060	0.000	1	111.7300	0.031	2	111.7300	0.031	2	110.1207	2.358	7	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[3x6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6,6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H)	C[3x6](C[6,6]C[5,6,6]BrH)(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]HH)(H)	Br(C[6,6]C[5,6,6]C[3x6]H)	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[3x6](C[6,6]C[5,6,6]BrH)(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	Br(C[6,6]C[5,6,6]C[3x6]H)	111.8540	0.000	1	111.7300	0.031	2	111.7300	0.031	2	110.1207	2.358	7	110.6872	3.906	25	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:3:4:1:	4:4:2:1:	4:	C[6,6]-4:C[6]-3:C[6]-4:Br-1:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[3,6]O)(C[6]C[6]HO)(Br)	C[6,6](C[6,6]C[3,6]C[6]O)(C[6,6]C[6]2Br)(OH)(H)	Br(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[3,6]O)(C[6]C[6]HO)(Br){1|N<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[3,6]C[6]O)(C[6,6]C[6]2Br)(OH)(H){1|O<1>,2|C<4>,2|O<2>,4|H<1>}	Br(C[6,6]C[6,6]C[6]2)	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:3:4:2:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:C[6a]-3:C[6]-4:O[6]-2:	C[6,6]-4:	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H)	C[6,6](C[6,6]C[6,6]BrH)(C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])	Br(C[6,6]C[6,6]2H)	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6]){1|S<4>,2|C<3>,3|C<4>,4|H<1>}	Br(C[6,6]C[6,6]2H)	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]Br)	111.3095	5.290	2	111.2313	17.456	4	111.2313	17.456	4	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]Br)	111.1530	4.936	2	111.2313	17.456	4	111.2313	17.456	4	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	116.2240	0.000	1	115.9940	0.106	2	115.9940	0.106	2	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	115.7640	0.000	1	115.9940	0.106	2	115.9940	0.106	2	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	116.4430	1.148	2	116.4430	1.319	2	116.6048	0.299	6	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	116.6325	0.097	2	116.6325	0.009	2	116.6048	0.299	6	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6,6]C[3x6]C[6,6]H)	116.5410	0.000	1	116.7390	0.078	2	116.6048	0.299	6	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	116.9370	0.000	1	116.7390	0.078	2	116.6048	0.299	6	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	110.1750	0.211	2	110.0920	0.043	3	110.4627	0.578	4	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2{1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	109.9260	0.000	1	110.0920	0.043	3	110.4627	0.578	4	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:1:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(H)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	111.5750	0.000	1	111.5750	0.000	1	110.4627	0.578	4	113.6496	12.208	16	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:2:1:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[3x6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(OH)(H)	Br(C[6,6]C[3x6]C[6,6]H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(OH)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	111.2700	0.006	2	111.2700	0.000	2	111.2700	0.000	2	111.2700	0.000	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]2H)2(Br)(H)	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]HH)(C[6]C[6]C)(H)	Br(C[6,6]C[6,6]2H)	C[6,6](C[6,6]C[6]2H)2(Br)(H){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]HH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,3|H<1>}	Br(C[6,6]C[6,6]2H)	109.9000	0.000	1	109.9000	0.000	1	109.9000	0.000	1	109.9000	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]H)(Br)(H)	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6,6]C[5,6,6]BrH)(C[6]C[6]HH)(H)	Br(C[6,6]C[5,6,6]C[6,6]H)	C[6,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]H)(Br)(H){5|C<4>,5|H<1>}	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6,6]C[5,6,6]BrH)(C[6]C[6]HH)(H){1|Br<1>,4|C<4>,5|H<1>}	Br(C[6,6]C[5,6,6]C[6,6]H)	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	112.7935	1.059	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]2H)2(Br)(H)	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6,6]C[6,6]2H)	C[6,6](C[6,6]C[6]2H)2(Br)(H){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]BrH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[6,6]2H)	113.5210	0.000	1	113.5210	0.000	1	113.5210	0.000	1	112.7935	1.059	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6,6]-4:	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H)	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]HH)	Br(C[6,6]C[6,6]2H)	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>,1|S<4>,2|H<1>}	Br(C[6,6]C[6,6]2H)	111.6420	0.000	1	111.6420	0.000	1	111.6420	0.000	1	111.6420	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:3:1:	4:3:3:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-3:Br-1:	C[6,6]-4:C[6,6]-3:C[6]-3:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6a]O)(Br)	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6,6]C[6]2)(C[6]C[6]O)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6a]O)(Br){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6,6]C[6]2)(C[6]C[6]O)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	Br(C[6,6]C[6,6]2C[6])	111.8600	0.000	1	111.8600	0.000	1	111.8600	0.000	1	111.8600	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:3:1:	4:3:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-3:Br-1:	C[6,6]-4:C[6]-3:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6a]O)(Br)	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6]C[6,6a]O)(C[6]C[6]HH)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6a]O)(Br){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6]C[6,6a]O)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	Br(C[6,6]C[6,6]2C[6])	104.4170	0.000	1	104.4170	0.000	1	104.4170	0.000	1	104.4170	0.000	1	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:3:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-4:C[6]-3:Br-1:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(Br)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2Br)(C[6]C[6]HH)(H)	Br(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(Br){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2Br)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	Br(C[6,6]C[6,6]C[6]2)	108.3270	0.420	2	108.3270	0.176	2	108.3270	0.176	2	108.3270	0.176	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:4:1:	4:3:3:4:	4:	C[6,6]-4:C[6,6]-4:C[6]-4:Br-1:	C[6,6]-4:C[6,6]-3:C[6]-3:C-4:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br)	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6,6]C[6]2)(C[6]C[6]H)(CH3)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br){2|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]Br)(C[6,6]C[6]2)(C[6]C[6]H)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	Br(C[6,6]C[6,6]2C[6])	104.8275	0.056	2	104.8275	0.003	2	104.8275	0.003	2	104.8275	0.003	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:4:1:	4:4:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-4:Br-1:	C[6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br)	C[6,6](C[6,6]C[6,6]C[6]Br)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br){2|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]Br)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,5|C<4>,5|H<1>}	Br(C[6,6]C[6,6]2C[6])	108.1560	0.000	1	107.9165	0.115	2	107.9165	0.115	2	107.9165	0.115	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6,6]	Br	4:4:4:1:	4:4:4:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-4:Br-1:	C[6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br)	C[6,6](C[6,6]C[6,6]C[6]Br)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br){2|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]Br)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,4|C<3>,5|H<1>}	Br(C[6,6]C[6,6]2C[6])	107.6770	0.000	1	107.9165	0.115	2	107.9165	0.115	2	107.9165	0.115	2	111.4453	14.669	32	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6]	Br	4:3:4:1:	4:4:2:1:	4:	C[6,6]-4:C[6]-3:C[6]-4:Br-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[3,6]O)(C[6]C[6]HO)(Br)	C[6](C[6,6]C[6,6]C[6]Br)(C[6]C[6]HN)(OH)(H)	Br(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[3,6]O)(C[6]C[6]HO)(Br){1|N<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]C[6]Br)(C[6]C[6]HN)(OH)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	Br(C[6,6]C[6,6]C[6]2)	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	105.6918	8.460	5	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6]	Br	4:4:3:1:	4:3:1:1:	4:	C[6,6]-4:C[6]-4:C[6]-3:Br-1:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(Br)	C[6](C[6,6]C[6,6]C[6]Br)(C[6]C[6,6]H)(H)2	Br(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(Br){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]Br)(C[6]C[6,6]H)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>}	Br(C[6,6]C[6,6]C[6]2)	107.3240	0.041	2	107.3240	0.002	2	107.3240	0.002	2	107.3240	0.002	2	105.6918	8.460	5	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6]	Br	4:4:4:1:	4:4:2:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-4:Br-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br)	C[6](C[6,6]C[6,6]2Br)(C[6]C[5,6]HH)(OH)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2Br)(C[6]C[5,6]HH)(OH)(H){1|H<1>,2|C<3>,5|C<4>}	Br(C[6,6]C[6,6]2C[6])	102.8810	0.000	1	102.5720	0.191	2	102.5720	0.191	2	102.5720	0.191	2	105.6918	8.460	5	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6,6]	C[6]	Br	4:4:4:1:	4:4:2:1:	4:	C[6,6]-4:C[6,6]-4:C[6]-4:Br-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br)	C[6](C[6,6]C[6,6]2Br)(C[6]C[5,6]HH)(OH)(H)	Br(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(Br){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2Br)(C[6]C[5,6]HH)(OH)(H){1|H<1>,3|C<3>,4|C<4>}	Br(C[6,6]C[6,6]2C[6])	102.2630	0.000	1	102.5720	0.191	2	102.5720	0.191	2	102.5720	0.191	2	105.6918	8.460	5	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	3:4:1:1:	3:4:3:1:	4:	C[6,6a]-3:C[6,6]-4:Br-1:H-1:	N[6]-3:C[6]-4:N[6,6]-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]N[6]H)(Br)(H)	C[6,6](N[6]C[6,6]C[6a])(C[6]C[6,6a]BrH)(N[6,6]C[6,6]C)(H)	Br(C[6]C[6,6a]C[6,6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]N[6]H)(Br)(H){1|H<1>,2|C<4>,4|C<3>}	C[6,6](N[6]C[6,6]C[6a])(C[6]C[6,6a]BrH)(N[6,6]C[6,6]C)(H){1|C<4>,1|H<1>,5|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	107.1740	0.000	1	107.1740	0.000	1	107.1740	0.000	1	107.1740	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	3:4:2:1:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H)	Br(C[6]C[6,6a]C[6,6]H)	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,1|H<1>,2|C<3>,2|N<2>}	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H){1|C<4>,1|H<1>,4|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	109.0335	0.658	6	108.7726	1.297	13	108.7726	1.297	13	108.7726	1.297	13	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	3:4:2:1:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H)	Br(C[6]C[6,6a]C[6,6]H)	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,2|N<2>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H){1|C<4>,1|H<1>,4|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	108.5490	1.452	7	108.7726	1.297	13	108.7726	1.297	13	108.7726	1.297	13	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	3:4:4:1:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]BrH)(H)	Br(C[6]C[6,6a]C[6,6]H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,2|H<1>,2|N<2>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]BrH)(H){1|C<4>,1|H<1>,4|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	108.6927	0.983	6	108.6927	0.966	6	108.9734	1.014	8	108.9734	1.014	8	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	3:4:4:1:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]N[6a])(Br)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]BrH)(H)	Br(C[6]C[6,6a]C[6,6]H)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]N[6a])(Br)(H){1|C<4>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]BrH)(H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	Br(C[6]C[6,6a]C[6,6]H)	109.8155	0.614	2	109.8155	0.378	2	108.9734	1.014	8	108.9734	1.014	8	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-3:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(Br)(H)	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(Br)(H){1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6]C[6]BrH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[6,6]C[6]H)	111.2680	0.000	1	111.2680	0.000	1	112.0630	0.481	3	112.0630	0.481	3	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:3:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-3:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Br)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Br)(H){1|Br<1>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]BrH)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,5|H<1>}	Br(C[6]C[6,6]C[6]H)	112.4605	0.120	2	112.4605	0.014	2	112.0630	0.481	3	112.0630	0.481	3	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	2:4:4:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	Br(C[6]C[6,6]C[6]H)	110.0765	0.364	2	110.0765	0.133	2	110.0765	0.133	2	108.7431	1.036	7	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	2:4:4:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	Se[6,6]-2:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6,6](Se[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	C[6,6](Se[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	Br(C[6]C[6,6]C[6]H)	108.2098	0.526	5	108.2098	0.277	5	108.2098	0.277	5	108.7431	1.036	7	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	3:4:4:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	Se[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){1|Br<1>,2|C<4>,4|H<1>}	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	Br(C[6]C[6,6]C[6]H)	107.5900	1.883	4	107.5900	3.545	4	107.5900	3.545	4	107.5900	3.545	4	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]BrH)(O[6]C[5,6])(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]BrH)(O[6]C[5,6])(H){1|Br<1>,3|H<1>,6|C<4>}	Br(C[6]C[6,6]C[6]H)	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:2:2:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H)	C[6,6](C[6]C[6]BrH)(C[6]C[6]HH)(O[6]C[6])2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H){1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6]C[6]BrH)(C[6]C[6]HH)(O[6]C[6])2{2|C<4>,8|H<1>}	Br(C[6]C[6,6]C[6]H)	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	111.5000	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6,6]-4:Br-1:H-1:	C[5,6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6]C[5,6,6]C[6,6]H)(Br)(H)	C[6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[5,6]BrH)(H)	Br(C[6]C[5,6]C[6,6]H)	C[6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6]C[5,6,6]C[6,6]H)(Br)(H){4|H<1>,7|C<4>}	C[6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[5,6]BrH)(H){1|Br<1>,5|C<4>,7|H<1>}	Br(C[6]C[5,6]C[6,6]H)	111.9890	0.000	1	111.9890	0.000	1	111.9890	0.000	1	111.1825	1.301	2	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]BrH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	Br(C[6]C[6,6]C[6]H)	110.3760	0.000	1	110.3760	0.000	1	110.3760	0.000	1	111.1825	1.301	2	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:4:2:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[6]C[6]BrH)(C[6]N[6]HH)(OH)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[6]C[6]BrH)(C[6]N[6]HH)(OH){1|S<4>,2|C<4>,3|C<3>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	111.4970	0.000	1	111.4970	0.000	1	111.4970	0.000	1	111.4970	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]BrH)(C[6]C[6]HH)(CH3)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2O)(C[6]C[6]BrH)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,6|H<1>}	Br(C[6]C[6,6]C[6]H)	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6,6]	Br	4:4:4:1:	4:4:2:2:	4:	C[6,6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CH3)(Br)	C[6,6](C[6]C[6]BrC)(C[6]C[6]HH)(O[6]C[6])2	Br(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CH3)(Br){3|C<4>,4|H<1>}	C[6,6](C[6]C[6]BrC)(C[6]C[6]HH)(O[6]C[6])2{2|C<4>,8|H<1>}	Br(C[6]C[6,6]C[6]C)	107.5600	0.000	1	107.5600	0.000	1	107.5600	0.000	1	107.5600	0.000	1	109.1358	2.729	43	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:2:1:1:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(Br)(H){2|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(H)2{1|O<1>,2|C<3>}	Br(C[6]C[6]2H)	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:3:2:1:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Br)(H)	C[6](C[6]C[6,6a]BrH)(C[6a]C[6a]2)(O[6]C[6])(H)	Br(C[6]C[6,6a]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Br)(H){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]BrH)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<1>,2|H<1>,4|C<3>}	Br(C[6]C[6,6a]C[6]H)	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:1:1:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6,6a]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H){1|Br<1>,1|H<1>,2|C<3>}	Br(C[6]C[6,6a]C[6]H)	106.9370	3.048	2	106.9370	9.288	2	106.9370	9.288	2	109.8544	23.416	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:1:1:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6,6a]C[6]H)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,1|H<1>,2|C<3>}	Br(C[6]C[6,6a]C[6]H)	107.8300	0.744	3	107.8300	0.553	3	107.8300	0.553	3	109.8544	23.416	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:1:1:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]BrH)(H)2{1|C<3>,1|N<3>,2|H<1>}	Br(C[6]C[6]2H)	110.4390	0.000	1	110.4390	0.000	1	115.7105	55.577	2	109.8544	23.416	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:1:1:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6a]CC)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]CC)(C[6]C[6]BrH)(H)2{1|O<1>,2|C<3>}	Br(C[6]C[6]2H)	120.9820	0.000	1	120.9820	0.000	1	115.7105	55.577	2	109.8544	23.416	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:1:1:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]HS)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(Br)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]HS)(H)2{2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	110.0500	0.000	1	110.0500	0.000	1	110.0500	0.000	1	109.8544	23.416	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	3:4:1:1:	4:4:3:1:	4:	C[6]-3:C[6]-4:Br-1:Br-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	Br(C[6]C[6]2Br)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	Br(C[6]C[6]2Br)	110.8690	0.594	2	110.8690	0.353	2	110.8690	0.353	2	110.8690	0.353	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	N[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]N[5,6]HH)(C[6]C[6]H)(Br)(H)	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[5,6]HH)(C[6]C[6]H)(Br)(H){1|C<4>,1|H<1>,1|S<4>}	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]BrH)(H)2{1|C<4>,1|H<1>,2|O<1>,3|C<3>}	Br(C[6]C[6]2H)	108.4980	0.000	1	108.4980	0.000	1	108.4980	0.000	1	108.4980	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:3:4:4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:N[6]-3:C-4:C-4:	C[6]-4:	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]H)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]H)(CH3)2{1|O<1>,3|C<4>}	Br(C[6]C[6]2H)	114.0865	0.302	2	114.0865	0.091	2	113.2623	2.083	3	113.2623	2.083	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:3:4:4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:N[6]-3:C-4:C-4:	C[6]-4:	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]O)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]O)(CH3)2{1|O<1>,3|C<4>}	Br(C[6]C[6]2H)	111.6140	0.000	1	111.6140	0.000	1	113.2623	2.083	3	113.2623	2.083	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H){1|H<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]BrH)(H)2{2|Br<1>,1|C<3>,1|H<1>,4|C<4>}	Br(C[6]C[6]2H)	106.7930	0.000	1	107.0360	0.118	2	107.0360	0.118	2	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H)	C[6](C[3,6]C[3]2C[6])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H){1|H<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]C[6]BrH)(H)2{2|Cl<1>,1|C<3>,1|H<1>,4|C<4>}	Br(C[6]C[6]2H)	107.2790	0.000	1	107.0360	0.118	2	107.0360	0.118	2	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]Br)(Br)(H)	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]Br)(Br)(H){2|C<4>,2|H<1>}	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[6]C[6]BrH)(H)2{1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	111.5105	0.275	2	111.5105	0.076	2	111.6533	0.099	3	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]O)(Br)(H)	C[6](C[5,6,6]C[6,6]O[5,6]C[5])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]O)(Br)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6,6]C[6,6]O[5,6]C[5])(C[6]C[6]BrH)(H)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	111.9390	0.000	1	111.9390	0.000	1	111.6533	0.099	3	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Br)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(H)2{1|C<3>,1|O<1>,2|H<1>,5|C<4>}	Br(C[6]C[6]2H)	108.1345	0.373	2	108.1345	0.139	2	108.1345	0.139	2	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	Br(C[6]C[6]2H)	108.6670	1.185	2	108.6670	1.404	2	109.5270	2.921	3	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H)	C[6](C[6]C[6]BrH)2(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)2(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	111.2470	0.000	1	111.2470	0.000	1	109.5270	2.921	3	109.3882	3.995	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-3:Br-1:Br-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]O)(Br)2	C[6](C[6]C[6]Br2)(C[6]C[6]OO)(OC)(H)	Br(C[6]C[6]2Br)	C[6](C[6]C[6]HO)(C[6]C[6]O)(Br)2{2|Br<1>,1|C<4>,2|O<2>}	C[6](C[6]C[6]Br2)(C[6]C[6]OO)(OC)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	Br(C[6]C[6]2Br)	110.4590	2.503	4	110.4590	6.263	4	110.4590	6.263	4	110.4590	6.263	4	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:2:2:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6,6]-4:C[6]-4:O-2:O-2:	C[6]-4:	C[6](C[6]C[6,6]OO)(C[6]C[6]O)(Br)(H)	C[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]BrH)(OC)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]OO)(C[6]C[6]O)(Br)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]BrH)(OC)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	Br(C[6]C[6]2H)	112.1685	0.639	2	112.1685	0.408	2	112.1685	0.408	2	112.1685	0.408	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(Br)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]BrH)(CH3)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(Br)(H){1|Br<1>,1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]BrH)(CH3)(H){1|O<1>,3|C<4>,3|H<1>}	Br(C[6]C[6]2H)	112.0855	0.207	2	112.0855	0.043	2	112.0855	0.043	2	112.0855	0.043	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:3:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2{1|Br<1>,1|C<3>,1|O<1>}	Br(C[6]C[6]2C)	107.9880	0.000	1	107.9880	0.000	1	108.3420	0.251	2	108.3420	0.251	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:3:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]BrC)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|C<4>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]BrC)(H)2{1|Br<1>,1|O<1>,3|C<3>}	Br(C[6]C[6]2C)	108.6960	0.000	1	108.6960	0.000	1	108.3420	0.251	2	108.3420	0.251	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:3:1:	4:4:4:3:	4:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	Br(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	Br(C[6]C[6]2C)	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:4:1:	3:4:3:1:	4:	C[6]-4:C[6]-3:C-4:Br-1:	N[6]-3:C[6]-4:C[6a]-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Br)	C[6](N[6]C[5a,6]S)(C[6]C[6]BrC)(C[6a]C[6a]2)(H)	Br(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]O)(CCHH)(Br){1|O<2>,1|S<4>,3|C<3>}	C[6](N[6]C[5a,6]S)(C[6]C[6]BrC)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,4|C<3>}	Br(C[6]C[6]2C)	107.4700	0.000	1	107.4700	0.000	1	107.4700	0.000	1	107.4700	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:4:1:	4:2:4:1:	4:	C[6]-4:C[6]-3:C-4:Br-1:	C[6]-4:O[6]-2:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6,6a]O)(CH3)(Br)	C[6](C[6]C[6]BrC)(O[6]C[6,6a])(C[6]C[6]2H)(H)	Br(C[6]C[6]2C)	C[6](C[6]C[6]O[6]H)(C[6]C[6,6a]O)(CH3)(Br){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]BrC)(O[6]C[6,6a])(C[6]C[6]2H)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>,3|C<3>}	Br(C[6]C[6]2C)	105.7060	0.000	1	105.7060	0.000	1	105.7060	0.000	1	105.7060	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:3:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:C-4:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]O)(CHHO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]CC)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CHHO)(Br){1|C<3>,2|C<4>}	C[6](C[6]C[6]BrC)(C[6]C[6]CC)(H)2{1|O<1>,1|O<2>,2|H<1>}	Br(C[6]C[6]2C)	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]BrH)(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>}	Br(C[6]C[6]2H)	109.8495	0.245	2	109.8495	0.060	2	109.8495	0.060	2	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H){1|Br<1>,1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	108.4415	3.433	2	108.4415	11.786	2	108.4415	11.786	2	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]BrH)(H)2{2|C<3>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	108.9330	0.000	1	108.9330	0.000	1	108.9790	0.004	2	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(H)2{2|C<3>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	109.0250	0.000	1	109.0250	0.000	1	108.9790	0.004	2	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(H)(O)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(H)(O){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	108.2010	0.167	2	108.2010	0.028	2	108.2010	0.028	2	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	N[4,6]-3:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]BrH)(H)2{1|O<1>,2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	107.3920	0.000	1	107.3920	0.000	1	107.3920	0.000	1	108.7038	2.127	9	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(NS)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(NS)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[6]2H)	108.9410	0.000	1	108.9410	0.000	1	108.9410	0.000	1	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H){1|C<4>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	108.8540	0.000	1	108.8540	0.000	1	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	112.0500	1.776	2	112.0500	3.155	2	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	110.7755	0.506	2	110.7755	0.256	2	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H){2|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	107.6100	0.379	2	107.6100	0.144	2	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[6]2H)	108.0703	1.044	3	108.0703	1.089	3	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OH)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[6]2H)	108.6743	1.407	3	108.6743	1.981	3	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(OC)(H){1|C<3>,1|N<2>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	105.8580	0.000	1	105.8580	0.000	1	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]BrH)(OC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]BrH)(OC)(H){2|C<3>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	107.2440	0.000	1	107.2440	0.000	1	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]BrH)(OH)(H){2|C<3>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	105.9450	0.000	1	105.9450	0.000	1	108.6879	4.142	16	108.7028	3.887	17	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:3:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]C[6a]H)(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]BrH)(C[6a]C[6a]2)(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]C[6a]H)(Br)(H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]BrH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	Br(C[6]C[5,6]C[6]H)	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	N[5]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H)	C[6](N[5]C[5]S[5])(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C[6](N[5]C[5]S[5])(C[6]C[6]BrH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|O<1>,4|H<1>}	Br(C[6]C[6]2H)	110.2090	0.000	1	110.2090	0.000	1	110.2090	0.000	1	110.2090	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	3:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]BrH)(CH3)2{1|O<2>,2|C<4>,4|H<1>}	Br(C[6]C[6]2H)	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(O[6]C[6])(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]O[6]HH)(Br)(H){1|C<3>,1|N<3>,2|C<4>}	C[6](C[6]C[5,6]BrH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	108.6230	0.000	1	108.6230	0.000	1	108.6230	0.000	1	109.6574	2.726	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]O[6])(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]BrH)(O[6]O[6])(H)2{3|C<4>}	Br(C[6]C[6]2H)	104.8250	0.000	1	104.8250	0.000	1	109.7515	2.882	11	109.6574	2.726	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H){1|S<4>,3|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	Br(C[6]C[6]2H)	110.0243	0.318	3	110.0243	0.101	3	109.7515	2.882	11	109.6574	2.726	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	Br(C[6]C[6]2H)	110.5015	0.344	6	110.3383	0.285	7	109.7515	2.882	11	109.6574	2.726	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C[6](C[6]C[6]BrH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	Br(C[6]C[6]2H)	109.3590	0.000	1	110.3383	0.285	7	109.7515	2.882	11	109.6574	2.726	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-2:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.6300	0.000	1	110.6300	0.000	1	110.6300	0.000	1	110.6300	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:S[6]-2:C-3:Cl-1:	C[6]-4:	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl)	Br(C[6]C[6]2H)	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl){1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	107.5310	0.000	1	107.5310	0.000	1	107.5310	0.000	1	107.5310	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:3:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	107.4765	0.310	2	107.4765	0.096	2	108.4555	1.368	4	108.4555	1.368	4	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:3:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	109.4345	0.418	2	109.4345	0.175	2	108.4555	1.368	4	108.4555	1.368	4	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(CCHH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<1>,2|H<1>}	Br(C[6]C[6]2H)	111.6080	0.000	1	111.6080	0.000	1	111.1040	0.508	2	111.1040	0.508	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(CHHO)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2H)	110.6000	0.000	1	110.6000	0.000	1	111.1040	0.508	2	111.1040	0.508	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6,6])(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6,6])(CH3)2{2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	111.3750	0.006	2	111.3750	0.000	2	111.8476	0.147	8	111.8476	0.147	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2{2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	112.0405	0.319	2	112.0405	0.102	2	111.8476	0.147	8	111.8476	0.147	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>}	Br(C[6]C[6]2H)	112.3480	0.000	1	111.9993	0.161	3	111.8476	0.147	8	111.8476	0.147	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6,6a])(CH3)2{1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	111.8250	0.375	2	111.9993	0.161	3	111.8476	0.147	8	111.8476	0.147	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:2:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	Br(C[6]C[6]2H)	111.9520	0.000	1	111.9520	0.000	1	111.8476	0.147	8	111.8476	0.147	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[4,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:	C[6](C[4,6]C[4,6]O[4]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[4,6]BrH)(C[6]C[6]H)(H)2	Br(C[6]C[4,6]C[6]H)	C[6](C[4,6]C[4,6]O[4]H)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6]C[4,6]BrH)(C[6]C[6]H)(H)2{1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[4,6]C[6]H)	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,5,6,6]BrH)(C[6]C[6]H)(H)2	Br(C[6]C[5,5,6,6]C[6]H)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](C[6]C[5,5,6,6]BrH)(C[6]C[6]H)(H)2{2|C<4>,2|O<2>}	Br(C[6]C[5,5,6,6]C[6]H)	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]C)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]C)(H)2{2|H<1>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	107.5210	0.297	2	107.5210	0.088	2	108.1970	1.415	3	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)2(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	109.5490	0.000	1	109.5490	0.000	1	108.1970	1.415	3	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(H)2{4|C<4>}	Br(C[6]C[6]2H)	107.6520	0.000	1	107.6520	0.000	1	107.6520	0.000	1	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:H-1:O-1:	C[6]-4:	C[6](C[6]C[6]HO)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(H)(O)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)2(Br)(H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(H)(O){1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H){1|C<4>,1|S<4>,4|C<3>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	106.5560	0.000	2	106.5560	0.000	2	106.5560	0.000	2	108.6046	2.999	10	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:1:	4:	C[5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[5,6,6]BrH)(C[6]C[6]H)(OH)(H)	Br(C[6]C[5,6,6]C[6]H)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HO)(Br)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6](C[6]C[5,6,6]BrH)(C[6]C[6]H)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	Br(C[6]C[5,6,6]C[6]H)	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	108.6817	1.082	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6a]O[6]H)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6a]C[6a]2)(O[6]C[6])(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6a]O[6]H)(Br)(H){2|C<4>,4|C<3>}	C[6](C[6]C[5,6]BrH)(C[6a]C[6a]2)(O[6]C[6])(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	107.1580	0.000	1	107.1580	0.000	1	107.1580	0.000	1	108.6817	1.082	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)2(Br)(H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	108.6817	1.082	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	Br(C[6]C[6]2H)	108.4490	1.252	2	108.4490	1.566	2	108.4490	1.566	2	108.6817	1.082	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[5]C[5]2)(O[6]C[6])(H)	Br(C[6]C[6]2H)	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(N[5]C[5]2)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	Br(C[6]C[6]2H)	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	108.6817	1.082	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:O-2:	C[6]-4:	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6,6])(OC)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6,6])(OC){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	Br(C[6]C[6]2H)	111.3390	0.813	2	111.3390	0.661	2	111.3390	0.661	2	111.3390	0.661	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3){2|C<3>,3|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.7420	0.000	1	110.9510	0.087	2	110.9510	0.087	2	110.9510	0.087	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:2:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3){2|C<3>,3|C<4>,4|H<1>}	Br(C[6]C[6]2H)	111.1600	0.000	1	110.9510	0.087	2	110.9510	0.087	2	110.9510	0.087	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:	C[6](C[6]C[6]HN)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(NCH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HN)2(Br)(H){1|C<3>,3|H<1>}	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>}	Br(C[6]C[6]2H)	108.8090	0.000	1	108.8090	0.000	1	108.8090	0.000	1	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(N[6]C[6]2)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]H)(N[6]C[6]2)(H){1|C<4>,2|C<3>,5|H<1>}	Br(C[6]C[6]2H)	111.3400	0.000	1	111.3400	0.000	1	111.3400	0.000	1	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	Br(C[6]C[6]2H)	108.9480	0.000	1	108.9480	0.000	1	109.1432	0.627	5	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H){1|S<4>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,1|O<2>,2|C<3>,2|F<1>,2|H<1>}	Br(C[6]C[6]2H)	108.6315	0.179	2	109.1920	0.820	4	109.1432	0.627	5	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H){1|S<4>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	Br(C[6]C[6]2H)	109.7525	1.083	2	109.1920	0.820	4	109.1432	0.627	5	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H)	Br(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H){1|O<1>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	110.4490	0.000	1	110.4490	0.000	1	110.3237	0.797	6	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	Br(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	110.2986	0.996	5	110.2986	0.991	5	110.3237	0.797	6	109.8313	1.136	13	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:C[6]-3:O-2:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]N)(OC)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]N)(OC){1|C<4>,2|C<3>,6|H<1>}	Br(C[6]C[6]2H)	111.0240	0.000	1	110.8000	0.051	3	110.8000	0.051	3	110.8000	0.051	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:3:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:C[6]-3:O-2:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]N)(OC)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]N)(OC){1|C<4>,2|C<3>,6|H<1>}	Br(C[6]C[6]2H)	110.6880	0.164	2	110.8000	0.051	3	110.8000	0.051	3	110.8000	0.051	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){2|O<2>,3|H<1>,4|C<3>}	Br(C[6]C[6]2H)	110.3755	0.381	2	110.3755	0.145	2	110.3755	0.145	2	109.5698	1.027	5	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H){1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	108.4875	0.127	2	108.4875	0.016	2	109.0327	0.900	3	109.5698	1.027	5	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H)	Br(C[6]C[6]2H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H){1|O<1>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	110.1230	0.000	1	110.1230	0.000	1	109.0327	0.900	3	109.5698	1.027	5	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[5,6]HH)(Br)(H)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[5,5,6,6]BrH)(H)2	Br(C[6]C[5,5,6,6]C[6]H)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[5,5,6,6]BrH)(H)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	Br(C[6]C[5,5,6,6]C[6]H)	108.6510	0.198	2	108.6510	0.039	2	108.6510	0.039	2	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,5,6,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,5,6,6]C[6]H)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[5,5,6,6]BrH)(C[6]C[6]HH)(H)2{1|O<1>,1|O<2>,2|C<4>}	Br(C[6]C[5,5,6,6]C[6]H)	109.7790	0.000	1	109.7790	0.000	1	109.7790	0.000	1	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,5,6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,5,6]C[3x5]O[5,6]C[5])(C[6]C[6,6]HH)(Br)(H)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[5,5,6]BrH)(H)2	Br(C[6]C[5,5,6]C[6]H)	C[6](C[5,5,6]C[3x5]O[5,6]C[5])(C[6]C[6,6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[5,5,6]BrH)(H)2{1|O<1>,1|O<2>,5|C<4>}	Br(C[6]C[5,5,6]C[6]H)	106.3850	0.000	2	106.3850	0.000	2	106.3850	0.000	2	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H){1|Br<1>,2|H<1>,4|C<3>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	Br(C[6]C[5,6]C[6]H)	111.5635	0.230	2	111.5635	0.053	2	107.8438	18.472	4	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	104.1240	0.129	2	104.1240	0.017	2	107.8438	18.472	4	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]Br)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]Br)(C[6]C[6]HH)(Br)(H){1|O<1>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[5,6]C[6]H)	110.3640	0.000	1	110.3640	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	107.1700	0.000	1	108.6990	1.765	3	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	109.4635	0.153	2	108.6990	1.765	3	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	112.0340	0.000	1	112.0340	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	112.2670	0.000	1	111.0237	1.215	3	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[5,6]C[6]H)	110.4020	0.334	2	111.0237	1.215	3	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[6,6a]C[5]2)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]CH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[6,6a]C[5]2)(C[6]C[6]HH)(Br)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]CH)(H)2{1|C<4>,3|C<3>}	Br(C[6]C[5,6]C[6]H)	107.8520	0.000	1	107.8520	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Br)(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]HH)(H)2{1|C<4>,1|O<2>,2|C<3>}	Br(C[6]C[5,6]C[6]H)	109.6700	0.000	1	109.6700	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]HH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[6,6a]HH)(H)2{2|C<3>,2|O<2>}	Br(C[6]C[5,6]C[6]H)	110.5850	0.000	1	110.5850	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6,6]HH)(C[6]C[5,6]BrH)(H)2	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	C[6](C[6]C[5,6,6]HH)(C[6]C[5,6]BrH)(H)2{1|H<1>,1|O<2>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	110.4180	0.000	1	110.4180	0.000	1	110.0076	2.154	12	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6,6]C[6]H)	108.8420	0.000	1	108.8420	0.000	1	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(H)2{1|O<2>,4|C<4>}	Br(C[6]C[6,6]C[6]H)	108.2180	0.000	1	108.2180	0.000	1	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]BrH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]BrH)(H)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	Br(C[6]C[6,6]C[6]H)	109.3410	0.000	1	109.3410	0.000	1	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6,6]C[6]H)	110.8425	0.648	2	110.8425	0.420	2	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){1|Br<1>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2{1|Se<3>,2|C<4>,2|H<1>}	Br(C[6]C[6,6]C[6]H)	107.8020	1.160	4	107.6360	1.217	9	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]HH)(H)2{1|Se<2>,2|C<4>,2|H<1>}	Br(C[6]C[6,6]C[6]H)	107.5032	1.173	5	107.6360	1.217	9	108.3436	2.186	14	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:Br-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]Br2)(H)2	Br(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2{2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]Br2)(H)2{4|C<4>,4|H<1>}	Br(C[6]C[6]2Br)	109.1865	0.339	2	109.1865	0.115	2	109.1865	0.115	2	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(H)2	Br(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2{2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(H)2{2|H<1>,3|C<4>}	Br(C[6]C[6]2Br)	109.6330	1.353	2	109.6330	1.832	2	109.6330	1.832	2	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,3|C<4>}	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H){1|O<2>,2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	109.7045	0.600	2	109.7045	0.360	2	111.8305	6.333	4	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H){1|Br<1>,2|H<1>,4|C<3>}	Br(C[6]C[6]2H)	113.9565	0.747	2	113.9565	0.559	2	111.8305	6.333	4	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H)	C[6](C[5,6]O[5,6]C[6a]C[5])(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,3|C<4>}	C[6](C[5,6]O[5,6]C[6a]C[5])(C[6]C[6]BrH)(H)2{1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	111.7540	1.168	2	111.7540	1.365	2	111.7540	1.365	2	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2H)	109.5030	0.000	1	109.5030	0.000	1	109.7191	0.328	8	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2{1|O<1>,2|H<1>,4|C<4>}	Br(C[6]C[6]2H)	109.4720	0.000	1	109.6260	0.047	2	109.7191	0.328	8	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(H)2{1|O<2>,3|H<1>,4|C<4>}	Br(C[6]C[6]2H)	109.7800	0.000	1	109.6260	0.047	2	109.7191	0.328	8	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]BrH)(H)2{4|C<4>,4|H<1>}	Br(C[6]C[6]2H)	109.1230	0.000	1	109.7996	0.539	5	109.7191	0.328	8	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|O<2>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]BrH)(H)2{3|C<4>,5|H<1>}	Br(C[6]C[6]2H)	109.9688	0.726	4	109.7996	0.539	5	109.7191	0.328	8	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H){1|Br<1>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H){1|Br<1>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	112.7120	0.942	2	112.7120	0.887	2	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<1>,2|C<3>}	Br(C[6]C[6]2H)	107.0060	0.044	2	111.0308	11.565	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	113.0433	1.754	4	111.0308	11.565	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H)	C[6](C[6]C[6]BrH)2(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H){1|Br<1>,1|C<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)2(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	109.4090	0.000	1	109.4090	0.000	1	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	106.7400	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	107.7640	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	107.4490	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	106.3380	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	107.6060	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	106.0550	0.000	1	106.9920	0.510	6	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H){3|C<4>,3|H<1>}	Br(C[6]C[6]2H)	112.2610	0.000	1	112.2610	0.000	1	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)2(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H){1|Br<1>,1|C<2>,2|H<1>,3|C<3>}	Br(C[6]C[6]2H)	109.8700	0.000	1	109.8700	0.000	1	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H){3|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	111.5870	0.000	1	111.5870	0.000	1	109.8160	8.472	18	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]BrH)(H)2{1|Br<1>,1|H<1>,3|C<4>}	Br(C[6]C[6]2H)	108.5930	0.000	1	108.5930	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{1|C<3>,1|O<2>,2|C<4>}	Br(C[6]C[6]2H)	109.6300	0.000	1	107.9928	0.968	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{1|C<3>,4|C<4>}	Br(C[6]C[6]2H)	107.8380	0.000	1	107.9928	0.968	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{1|O<2>,4|C<4>}	Br(C[6]C[6]2H)	108.1755	0.602	2	107.9928	0.968	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{5|C<4>}	Br(C[6]C[6]2H)	107.0690	0.028	2	107.9928	0.968	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|O<1>,3|C<4>}	Br(C[6]C[6]2H)	106.6820	0.000	1	107.3331	0.278	10	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>}	Br(C[6]C[6]2H)	107.5260	0.510	7	107.3331	0.278	10	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|O<1>,3|C<4>}	Br(C[6]C[6]2H)	106.9835	0.125	2	107.3331	0.278	10	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|O<2>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]BrH)(H)2{2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	110.6167	1.105	4	110.6167	1.222	4	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{2|H<1>,3|C<4>}	Br(C[6]C[6]2H)	109.3150	0.000	1	109.1665	0.044	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(H)2{2|H<1>,3|C<4>}	Br(C[6]C[6]2H)	109.0180	0.000	1	109.1665	0.044	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]BrH)(H)2{2|H<1>,3|C<4>}	Br(C[6]C[6]2H)	109.3720	0.000	1	109.3720	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]BrH)(H)2{1|H<1>,1|N<2>,2|C<3>}	Br(C[6]C[6]2H)	110.7760	0.000	1	110.7760	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]BrH)(H)2{1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	110.7148	0.746	6	110.7148	0.556	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|Br<1>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	111.1540	0.000	1	111.1540	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CN)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CN)(H)2{1|Br<1>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	111.6260	0.000	1	111.9600	0.223	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CN)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CN)(H)2{1|Br<1>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	112.2940	0.000	1	111.9600	0.223	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,1|H<1>,1|N<2>,2|C<4>}	Br(C[6]C[6]2H)	110.2930	0.000	1	109.9817	0.084	3	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,1|H<1>,1|N<3>,2|C<4>}	Br(C[6]C[6]2H)	109.9340	0.000	1	109.9817	0.084	3	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|Br<1>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	109.7180	0.000	1	109.9817	0.084	3	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]O[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]O[6]CH)(H)2{1|Br<1>,1|C<4>,1|H<1>}	Br(C[6]C[6]2H)	111.4010	0.000	1	111.4010	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|O<2>,4|C<4>}	Br(C[6]C[6]2H)	107.8553	0.691	3	107.8553	0.478	3	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	108.4950	0.738	2	108.4950	0.545	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]BrH)(H)2{1|Cl<1>,1|C<3>,2|H<1>,3|C<4>}	Br(C[6]C[6]2H)	109.7520	0.000	1	109.7520	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|Cl<1>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	109.2555	0.199	2	109.2555	0.039	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	109.9285	0.353	2	109.9285	0.125	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	Br(C[6]C[6]2H)	109.9252	0.498	6	109.9252	0.248	6	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H){1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	109.8420	0.694	2	109.8420	0.482	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|O<2>,4|C<4>}	Br(C[6]C[6]2H)	108.3780	0.000	1	108.3780	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	Br(C[6]C[6]2H)	109.6220	0.000	1	109.6220	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<2>,1|O<2>,3|H<1>}	Br(C[6]C[6]2H)	110.1810	0.000	1	110.1810	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CC)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(Br)(H){1|O<2>,4|C<4>}	C[6](C[6]C[6]BrH)(C[6]C[6]CC)(H)2{1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	109.9150	0.000	1	109.9150	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CO)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(Br)(H){1|O<2>,4|C<4>}	C[6](C[6]C[6]BrH)(C[6]C[6]CO)(H)2{1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	108.9170	0.000	1	108.9170	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.1220	0.547	2	110.1220	0.300	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]N[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(Br)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>}	Br(C[6]C[6]2H)	107.9060	0.000	1	107.9060	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(Br)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]BrH)(H)2{1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	106.0920	0.000	1	106.0920	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	109.3850	0.000	1	109.3850	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	Br(C[6]C[6]2H)	110.7090	0.000	1	110.7090	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	108.8910	0.426	2	108.8910	0.181	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	108.2620	0.000	1	108.2620	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	110.0520	0.000	1	110.0520	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>}	Br(C[6]C[6]2H)	108.0850	0.000	1	108.0850	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]FH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	C[6](C[6]C[6]BrH)(C[6]C[6]FH)(H)2{1|C<3>,1|O<2>,3|C<4>}	Br(C[6]C[6]2H)	109.2360	0.000	1	109.2360	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>}	Br(C[6]C[6]2H)	110.4705	0.561	2	110.4705	0.314	2	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[4,6]HH)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]BrH)(H)2{1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	109.8170	0.000	1	109.8170	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(H)2{1|N<3>,1|O<2>,3|H<1>}	Br(C[6]C[6]2H)	109.8950	0.000	1	109.8950	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]BrH)(H)2	Br(C[6]C[6]2H)	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]BrH)(H)2{1|Cl<1>,1|H<1>,1|S<2>,4|C<3>}	Br(C[6]C[6]2H)	109.7850	0.000	1	109.7850	0.000	1	109.2904	1.932	78	109.3670	3.471	149	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(OH)(H)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	Br(C[6]C[6,6]C[6]H)	106.5320	0.000	1	106.5320	0.000	1	106.5320	0.000	1	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[3,6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]BrH)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	108.6975	0.482	2	108.6975	0.232	2	108.6975	0.232	2	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H)	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H){1|C<4>,1|O<2>,2|C<3>}	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]BrH)(OH)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	Br(C[6]C[6]2H)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6]C[6]HN)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HN)2(Br)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NC)(H){1|H<1>,1|N<3>,2|C<3>}	Br(C[6]C[6]2H)	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[3,6]HN)(C[6]C[6]BrH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[3,6]HN)(C[6]C[6]BrH)(OH)(H){1|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2H)	110.2385	1.023	2	110.2385	1.047	2	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OH)(H){1|C<3>,3|C<4>}	Br(C[6]C[6]2H)	107.9982	0.281	4	107.9982	0.079	4	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OC)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OC)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.5130	0.000	1	110.5130	0.000	1	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OC[5])(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OC[5])(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.0505	0.998	2	110.0505	0.995	2	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(OH)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	110.4107	0.083	3	110.4107	0.007	3	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HO)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]BrH)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2H)	109.2650	0.000	1	109.2650	0.000	1	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HN)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)2(Br)(H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HN)(OH)(H){1|C<3>,1|O<1>,2|H<1>}	Br(C[6]C[6]2H)	110.7160	0.000	1	110.4125	0.184	2	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)2(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HN)(OH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HO)2(Br)(H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HN)(OH)(H){1|C<3>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	110.1090	0.000	1	110.4125	0.184	2	109.6271	1.299	15	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(O[6]C[6])(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H){3|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(O[6]C[6])(H){1|Br<1>,4|C<4>,6|H<1>}	Br(C[6]C[6]2H)	110.9550	0.000	1	110.9550	0.000	1	110.9550	0.000	1	109.5443	1.658	21	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HN)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(NCH)(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HN)(Br)(H){1|C<3>,1|C<4>,4|H<1>}	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(NCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[5,6]C[6]H)	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(C[6a]C[6a]2)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(C[6a]C[6a]2)(H){2|O<2>,5|C<3>,5|H<1>}	Br(C[6]C[6]2H)	113.2945	0.395	2	113.2945	0.156	2	113.2945	0.156	2	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(C[6a]C[6a]2)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H){1|C<4>,1|S<4>,4|C<3>}	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(C[6a]C[6a]2)(H){1|N<3>,4|C<3>,8|H<1>}	Br(C[6]C[6]2H)	110.3510	0.000	2	110.3510	0.000	2	110.3510	0.000	2	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H)	C[6](C[6]C[6,6a]2C)(C[6]C[6]BrH)(C[6]C[6]H)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H){1|Br<1>,1|C<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]2C)(C[6]C[6]BrH)(C[6]C[6]H)(H){1|Br<1>,1|C<4>,2|H<1>,4|C<3>}	Br(C[6]C[6]2H)	108.5890	0.000	1	108.5890	0.000	1	108.5890	0.000	1	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NCH)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	109.4650	0.000	1	109.4650	0.000	1	108.0900	3.781	2	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	106.7150	0.000	1	106.7150	0.000	1	108.0900	3.781	2	110.1150	5.196	8	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Br)(H)	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(CCCH)(H)	Br(C[6]C[5,6]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Br)(H){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]BrH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	112.4630	0.981	3	112.4630	0.963	3	112.4630	0.963	3	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:Br-1:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br)	Br(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H){2|H<1>,4|C<4>}	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br){1|C<4>,1|O<2>,3|H<1>}	Br(C[6]C[6,6]C[6]H)	109.5860	0.000	1	109.5860	0.000	1	109.5860	0.000	1	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[5,6]-4:C[6]-4:C-4:Br-1:	C[6]-4:	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(CH3)(Br)	Br(C[6]C[6]2H)	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(CH3)(Br){1|O<2>,2|C<4>,5|H<1>}	Br(C[6]C[6]2H)	108.5470	0.000	1	108.5470	0.000	1	108.5470	0.000	1	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CHHN)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CHHN)(H){2|C<3>,3|H<1>,3|O<2>}	Br(C[6]C[6]2H)	109.5040	0.335	2	109.5040	0.112	2	109.5040	0.112	2	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:Cl-1:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CH3)(Cl)	Br(C[6]C[6]2H)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CH3)(Cl){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	111.4620	0.000	1	111.4620	0.000	1	109.3167	3.455	3	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:Cl-1:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CHHO)(Cl)	Br(C[6]C[6]2H)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CHHO)(Cl){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	108.2440	0.083	2	108.2440	0.007	2	109.3167	3.455	3	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(CH3)(H)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	112.0815	1.460	2	112.0815	2.132	2	112.0815	2.132	2	110.5536	3.495	12	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(CH3)(OH)	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrH)(CH3)(OH){1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	111.1620	0.000	1	111.1620	0.000	1	110.3863	0.707	3	110.3863	0.707	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:2:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CH3)(OH)	Br(C[6]C[6]2H)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(CH3)(OH){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	109.9985	0.715	2	109.9985	0.511	2	110.3863	0.707	3	110.3863	0.707	3	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	Br(C[6]C[6]2H)	112.6375	0.308	2	112.1230	0.448	5	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	Br(C[6]C[6]2H)	112.3370	0.000	1	112.1230	0.448	5	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CH3)2{4|C<4>,4|H<1>}	Br(C[6]C[6]2H)	111.5015	0.592	2	112.1230	0.448	5	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6]2O[6])(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6]2O[6])(C[6]C[6]BrH)(CH3)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	Br(C[6]C[6]2H)	111.4950	0.000	1	111.4950	0.000	1	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2{1|C<3>,1|O<1>,2|C<4>,6|H<1>}	Br(C[6]C[6]2H)	111.7735	0.231	2	111.6826	0.210	9	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2{1|C<3>,3|C<4>,6|H<1>}	Br(C[6]C[6]2H)	111.6566	0.518	7	111.6826	0.210	9	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6]3)(C[6]C[6]BrH)(CH3)2{1|O<2>,2|C<3>,2|C<4>,4|H<1>}	Br(C[6]C[6]2H)	112.0080	0.551	4	112.0080	0.303	4	111.8571	0.291	19	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	112.1960	0.000	1	112.1605	0.076	4	112.1605	0.076	4	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(CH3)2	Br(C[6]C[6]2H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(CH3)2{1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	112.1487	0.336	3	112.1605	0.076	4	112.1605	0.076	4	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]2O)(C[6]O[6]HH)(CC[6]HH)	Br(C[6]C[6]2H)	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]BrH)(C[6]C[6]2O)(C[6]O[6]HH)(CC[6]HH){1|O<2>,2|C<4>,6|H<1>}	Br(C[6]C[6]2H)	115.2670	0.000	1	115.2670	0.000	1	115.2670	0.000	1	112.0498	0.720	24	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:2:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-2:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CN)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CN)(Br){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<2>,1|C<4>,2|H<1>}	Br(C[6]C[6]2C)	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	3:4:2:1:	4:	C[6]-4:C[6]-4:N-3:Br-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrN)(OH)(H)	Br(C[6]C[6]2N)	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrN)(OH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	Br(C[6]C[6]2N)	110.3520	0.000	1	110.3520	0.000	1	110.3520	0.000	1	110.3520	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:N-3:Br-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]O[6]HH)2(NOO)(Br)	C[6](C[6]C[6]BrN)(O[6]P[6,6])(H)2	Br(C[6]C[6]2N)	C[6](C[6]O[6]HH)2(NOO)(Br){1|P<4>}	C[6](C[6]C[6]BrN)(O[6]P[6,6])(H)2{1|O<2>,2|H<1>,2|N<2>}	Br(C[6]C[6]2N)	109.0240	0.994	2	109.0240	0.988	2	109.0240	0.988	2	109.0240	0.988	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	4:3:4:1:	4:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H)	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	Br(C[6]C[6]2C)	106.4340	1.037	2	106.4340	1.075	2	106.4340	1.075	2	106.4340	1.075	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2{1|C<3>,1|S<4>,2|H<1>}	Br(C[6]C[6]2C)	109.0935	0.135	2	109.0935	0.018	2	108.6797	0.462	4	108.6797	0.462	4	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(Br){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2C)	108.2660	0.826	2	108.2660	0.682	2	108.6797	0.462	4	108.6797	0.462	4	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:3:1:	4:4:2:1:	4:	C[6]-4:C[6]-4:N-3:Br-1:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br)	C[6](C[5]C[5]O[5]H)(C[6]C[6]BrN)(O[6]C[6,6a])(H)	Br(C[6]C[6]2N)	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]BrN)(O[6]C[6,6a])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2N)	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:2:1:1:	4:	C[6]-4:C[6]-4:C-4:Br-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:	C[6](C[6]O[6]HH)2(CBrHH)(Br)	C[6](C[6]C[6]BrC)(O[6]P[6])(H)2	Br(C[6]C[6]2C)	C[6](C[6]O[6]HH)2(CBrHH)(Br){1|P<4>}	C[6](C[6]C[6]BrC)(O[6]P[6])(H)2{1|O<1>,2|H<1>,2|O<2>}	Br(C[6]C[6]2C)	108.4080	0.308	2	108.4080	0.095	2	108.4080	0.095	2	108.4080	0.095	2	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(CH3)(Br)	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]BrH)(CH3)(Br){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[5,6]C[6]C)	103.1560	0.000	1	103.1560	0.000	1	103.1560	0.000	1	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CH3)(Br)	C[6](C[6]C[6,6]BrC)(C[6]C[6]HH)(H)2	Br(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(CH3)(Br){3|C<4>,4|H<1>}	C[6](C[6]C[6,6]BrC)(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6,6]C[6]C)	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-4:Br-1:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H)	Br(C[6]C[6]2C)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H){2|H<1>,4|C<4>}	Br(C[6]C[6]2C)	105.0920	0.000	1	105.0920	0.000	1	105.0920	0.000	1	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]BrC)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6,6]BrH)(C[6]C[6]HH)(CH3)(Br){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]BrC)(H)2{1|Br<1>,1|H<1>,3|C<4>}	Br(C[6]C[6]2C)	108.2850	0.000	1	108.2850	0.000	1	108.1263	0.220	3	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CH3)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CH3)(Br){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2C)	107.5990	0.000	1	107.5990	0.000	1	108.1263	0.220	3	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	924	0:SP3_SP-NON_SP3	C[6]	C[6]	Br	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:C-4:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CH3)(Br)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]BrC)(H)2	Br(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CH3)(Br){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]BrC)(H)2{1|C<4>,3|C<3>,3|H<1>}	Br(C[6]C[6]2C)	108.4950	0.000	1	108.4950	0.000	1	108.1263	0.220	3	106.6782	4.447	6	109.6680	4.064	374	109.7330	5.066	512
466	466	927	0:SP3_SP2_SP3	C[6]	C[6,6]	B[6a]	4:3:4:3:	4:4:4:1:	4:3:3:	C[6,6]-4:B[6a]-3:C[6]-4:B[5]-3:	C[6]-4:C[6,6]-4:C[6]-4:H-1:	C[6]-4:N[6a]-3:N[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(B[6a]N[6a]2)(C[6]C[6]HH)(B[5]O[5]2)	C[6,6](C[6]B[6a]B[5]C[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H)	B[6a](C[6]C[6,6]B[5]C[6])(N[6a]C[6a,6a]H)2	C[6](C[6,6]C[6,6]C[6]H)(B[6a]N[6a]2)(C[6]C[6]HH)(B[5]O[5]2){2|C<3>,5|C<4>,7|H<1>}	C[6,6](C[6]B[6a]B[5]C[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){2|C<4>,2|N<3>,2|O<2>,8|H<1>}	B[6a](C[6]C[6,6]B[5]C[6])(N[6a]C[6a,6a]H)2{2|O<2>,3|C<3>,3|C<4>,3|H<1>}	111.5410	0.000	1	111.5410	0.000	1	111.5410	0.000	1	111.5410	0.000	1	111.5410	0.000	1	111.5356	3.123	8
466	466	927	0:SP3_SP2_SP3	C[6]	C[6]	B[6a]	4:3:4:1:	4:4:4:1:	4:2:2:	C[6]-4:B[6a]-3:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6a]-2:O[6a]-2:	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H)	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H)	B[6a](C[6]C[6]2H)(O[6a]B[6a])2	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H){2|B<3>,2|H<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]B[6a]C[6]H)(CC3)(H){2|Cl<1>,2|O<2>,3|H<1>,4|C<4>}	B[6a](C[6]C[6]2H)(O[6a]B[6a])2{1|O<2>,2|H<1>,6|C<4>}	112.2727	2.512	3	112.2727	6.312	3	112.2727	6.312	3	111.9852	2.669	6	111.5349	3.644	7	111.5356	3.123	8
466	466	927	0:SP3_SP2_SP3	C[6]	C[6]	B[6a]	4:3:4:1:	4:4:4:1:	4:2:2:	C[6]-4:B[6a]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O[6a]-2:O[6a]-2:	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H)	C[6](C[6]B[6a]C[6]H)(C[6]C[6]HH)(CH3)(H)	B[6a](C[6]C[6]2H)(O[6a]B[6a])2	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H){2|B<3>,2|H<1>,3|C<4>}	C[6](C[6]B[6a]C[6]H)(C[6]C[6]HH)(CH3)(H){2|C<4>,2|O<2>,3|H<1>}	B[6a](C[6]C[6]2H)(O[6a]B[6a])2{1|O<2>,2|H<1>,6|C<4>}	111.6977	0.336	3	111.6977	0.113	3	111.6977	0.113	3	111.9852	2.669	6	111.5349	3.644	7	111.5356	3.123	8
466	466	927	0:SP3_SP2_SP3	C[6]	C[6]	B[6a]	4:3:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:B[6a]-3:C[6]-4:B[5]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6a]-3:N[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(B[6a]N[6a]2)(C[6]C[6]HH)(B[5]O[5]2)	C[6](C[6]C[6,6]B[6a]B[5])(C[6]C[6]HH)(H)2	B[6a](C[6]C[6,6]B[5]C[6])(N[6a]C[6a,6a]H)2	C[6](C[6,6]C[6,6]C[6]H)(B[6a]N[6a]2)(C[6]C[6]HH)(B[5]O[5]2){2|C<3>,5|C<4>,7|H<1>}	C[6](C[6]C[6,6]B[6a]B[5])(C[6]C[6]HH)(H)2{2|C<4>,2|N<3>,2|O<2>,3|H<1>}	B[6a](C[6]C[6,6]B[5]C[6])(N[6a]C[6a,6a]H)2{2|O<2>,3|C<3>,3|C<4>,3|H<1>}	108.8330	0.000	1	108.8330	0.000	1	108.8330	0.000	1	108.8330	0.000	1	111.5349	3.644	7	111.5356	3.123	8
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	3:4:4:3:	4:4:3:1:	4:3:1:	C[6,6,6a]-3:C[6,6]-4:C[3x6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O)	C[3x6](C[3x6]C[6,6,6a]C[6,6]C)(C[3x6]C[3x6]C[6]H)(C[6]C[6]O)(H)	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O){1|C<4>,1|O<1>,4|H<1>,6|C<3>}	C[3x6](C[3x6]C[6,6,6a]C[6,6]C)(C[3x6]C[3x6]C[6]H)(C[6]C[6]O)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	113.4920	0.000	1	113.4920	0.000	1	113.4920	0.000	1	113.4920	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[5,3x6]-4:C[6,6,6a]-3:C[3x6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6]H)(CC[6a]O)	C[3x6](C[3x6]C[6,6,6a]C[5,3x6]C)(C[3x6]C[3x6]C[6]H)(C[6]C[6]O)(H)	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6]H)(CC[6a]O){1|O<1>,4|C<3>,4|C<4>,4|H<1>}	C[3x6](C[3x6]C[6,6,6a]C[5,3x6]C)(C[3x6]C[3x6]C[6]H)(C[6]C[6]O)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:4:3:3:	4:3:2:1:	4:3:1:	C[3x6]-4:C[4x6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-3:O[6,6]-2:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[4x6]O[6,6]H)(C[6,6]C[6,6]C[6])(CCH)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[3x6]C[3x6]C[6])(O[6,6]C[3x6])(H)	C(C[3x6]C[3x6]C[4x6]C[6,6])(CHH)(H)	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[4x6]O[6,6]H)(C[6,6]C[6,6]C[6])(CCH){3|C<3>,3|C<4>,3|H<1>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[3x6]C[3x6]C[6])(O[6,6]C[3x6])(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[3x6]C[3x6]C[4x6]C[6,6])(CHH)(H)	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:4:3:3:	4:3:2:2:	4:2:1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-3:O[6]-2:O[6]-2:	C[3x6]-4:O-2:O-1:	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO)	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]O)(O[6]C[6,6a])(O[6]C[6])	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]O)(O[6]C[6,6a])(O[6]C[6]){1|Cl<1>,1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	115.0420	0.000	1	115.0420	0.000	1	115.0420	0.000	1	115.0420	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:4:3:3:	4:4:2:2:	4:2:1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[5,6,6]-4:C[3x6]-4:O[6]-2:O[6]-2:	C[3x6]-4:O-2:O-1:	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO)	C[3x6](C[5,6,6]C[5,3x6]C[5]O)(C[3x6]C[6,6]2C)(O[6]C[6,6a])(O[6]C[6])	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO){2|C<4>,2|O<2>,4|C<3>}	C[3x6](C[5,6,6]C[5,3x6]C[5]O)(C[3x6]C[6,6]2C)(O[6]C[6,6a])(O[6]C[6]){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	111.4640	0.481	2	111.4640	0.231	2	111.4640	0.231	2	111.4640	0.231	2	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:4:4:3:	4:4:2:1:	4:1:1:	C[4x6]-4:C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:H-1:O-1:	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO){5|C<4>,9|H<1>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){2|H<1>,2|O<2>,5|C<4>}	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	104.7660	0.000	1	104.7660	0.000	1	104.7660	0.000	1	104.7660	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[3x6]	C	4:4:4:3:	4:4:3:2:	4:4:1:	C[3x6]-4:C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:N[6]-3:O[6]-2:	C[3x6]-4:C-4:O-1:	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HH)(N[6]C[6]C)(O[6]C[6])	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<3>,3|C<4>,8|H<1>}	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HH)(N[6]C[6]C)(O[6]C[6]){1|O<1>,4|C<4>,6|H<1>}	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	115.6460	0.000	1	115.6460	0.000	1	115.6460	0.000	1	115.6460	0.000	1	112.3893	12.886	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:2:3:3:	4:4:4:4:	4:4:1:	C[4x6]-4:O[6,6]-2:C[6]-3:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:C-4:	C[3x6]-4:C-4:O-1:	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO)	C[4x6](C[3x6]C[6,6]C[6]H)(C[3x6]O[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3)	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO){1|O<2>,3|C<4>,4|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[3x6]O[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3){1|Br<1>,1|C<3>,1|C<4>,6|H<1>}	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	112.3220	2.739	2	112.3220	7.504	2	111.6087	5.279	3	111.6087	5.279	3	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:2:3:3:	4:4:4:4:	4:4:1:	C[4x6]-4:O[6,6]-2:C[6]-3:C-3:	C[3x6]-4:C[3x6]-4:C[6,6]-4:C-4:	C[3x6]-4:C-4:O-1:	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO)	C[4x6](C[3x6]C[6,6]C[6]H)(C[3x6]O[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3)	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO){1|O<2>,3|C<4>,4|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[3x6]O[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3){1|Br<1>,1|C<3>,1|C<4>,6|H<1>}	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	110.1820	0.000	1	110.1820	0.000	1	111.6087	5.279	3	111.6087	5.279	3	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[4x6]-4:C[4x6]-4:C-3:H-1:	C[4x6]-4:C[3x6]-4:C[6,6]-3:H-1:	C[3x6]-4:N-2:H-1:	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H)	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[4x6]CH)(C[6,6]C[6,6]H)(H)	C(C[3x6]C[4x6]2H)(NN)(H)	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H){1|C<3>,2|C<4>,5|H<1>}	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[4x6]CH)(C[6,6]C[6,6]H)(H){2|C<4>,6|H<1>}	C(C[3x6]C[4x6]2H)(NN)(H)	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[4x6]-4:C[4x6]-4:C-3:H-1:	C[4x6]-4:C[3x6]-4:C[6,6]-4:H-1:	C[3x6]-4:N-2:H-1:	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H)	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[4x6]CH)(C[6,6]C[6,6]HH)(H)	C(C[3x6]C[4x6]2H)(NN)(H)	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H){1|C<3>,2|C<4>,5|H<1>}	C[4x6](C[4x6]C[3x6]C[6,6]H)(C[3x6]C[4x6]CH)(C[6,6]C[6,6]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[3x6]C[4x6]2H)(NN)(H)	116.1010	0.000	1	116.1010	0.000	1	116.1010	0.000	1	116.1010	0.000	1	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:4:3:3:	4:4:2:1:	4:3:1:	C[3x6]-4:C[4x6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[4x6]-4:O[6,6]-2:H-1:	C[3x6]-4:C-3:H-1:	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[4x6]O[6,6]H)(C[6,6]C[6,6]C[6])(CCH)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[4x6]C[3x6]2H)(O[6,6]C[6,6])(H)	C(C[3x6]C[3x6]C[4x6]C[6,6])(CHH)(H)	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[4x6]O[6,6]H)(C[6,6]C[6,6]C[6])(CCH){3|C<3>,3|C<4>,3|H<1>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[4x6]C[3x6]2H)(O[6,6]C[6,6])(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[3x6]C[3x6]C[4x6]C[6,6])(CHH)(H)	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[4x6]-4:C[5,6]-4:C[6,6]-4:C-3:	C[3x6]-4:N[3x6]-3:C[6,6]-4:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO)	C[4x6](C[3x6]C[5,6]C[6,6]C)(N[3x6]C[6,6]C[6])(C[6,6]C[6,6]CH)(H)	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	C[4x6](C[3x6]C[5,6]C[6,6]C)(N[3x6]C[6,6]C[6])(C[6,6]C[6,6]CH)(H){1|C<3>,1|N<3>,2|C<4>,8|H<1>}	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	110.3020	0.000	1	110.3020	0.000	1	110.3020	0.000	1	110.3020	0.000	1	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[4x6]	C	4:4:4:3:	4:4:2:4:	4:1:1:	C[4x6]-4:C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	C[3x6]-4:H-1:O-1:	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO){5|C<4>,9|H<1>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){2|O<2>,4|C<4>,5|H<1>}	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	109.8110	0.000	1	109.8110	0.000	1	109.8110	0.000	1	109.8110	0.000	1	111.8612	5.844	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	3:4:3:3:	4:4:1:1:	4:4:1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO)	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]CN)(H)2	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]CN)(H)2{2|H<1>,3|C<3>}	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	110.4120	0.000	1	110.4120	0.000	1	111.4473	0.807	3	111.4473	0.807	3	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	3:4:3:3:	4:4:1:1:	4:4:1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO)	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]N[5]C)(H)2	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]N[5]C)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	112.0230	0.000	1	112.0230	0.000	1	111.4473	0.807	3	111.4473	0.807	3	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	3:4:3:3:	4:4:1:1:	4:4:1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO)	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]N[6]C)(H)2	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]N[6]C)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	111.9070	0.000	1	111.9070	0.000	1	111.4473	0.807	3	111.4473	0.807	3	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	3:4:4:3:	4:4:3:1:	4:3:1:	C[6,6,6a]-3:C[6,6]-4:C[3x6]-4:C-3:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O)	C[6,6](C[3x6]C[6,6,6a]C[3x6]C)(C[6,6]C[3x6]HH)(C[6a]C[6a]2)(H)	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O){1|C<4>,1|O<1>,4|H<1>,6|C<3>}	C[6,6](C[3x6]C[6,6,6a]C[3x6]C)(C[6,6]C[3x6]HH)(C[6a]C[6a]2)(H){1|C<4>,4|H<1>,5|C<3>}	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	107.4970	0.000	1	107.4970	0.000	1	107.4970	0.000	1	107.4970	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:3:3:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:O-2:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(OC[5])(H)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO){1|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(OC[5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:3:3:3:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-4:O-2:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[3x6]HO)(C[6,6]C[3x6]O)2(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(OC)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HO)(C[6,6]C[3x6]O)2(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(OC)(H){2|H<1>,2|O<1>,4|C<4>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-4:C-4:C-4:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)(C[6,6]C[4x6]O)(CC[6a]O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]2C)(CH3)2	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)(C[6,6]C[4x6]O)(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[6,6]2C)(CH3)2{2|O<1>,3|C<4>,3|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	117.0730	0.991	2	117.0730	0.983	2	115.9905	1.956	4	115.9905	1.956	4	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-4:C-4:C-4:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(CH3)2	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(CH3)2{1|O<2>,2|C<4>,2|O<1>,3|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	114.5940	0.000	1	114.9080	0.197	2	115.9905	1.956	4	115.9905	1.956	4	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-4:C-4:C-4:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(CH3)2	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(CH3)2{2|O<1>,3|C<4>,3|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	115.2220	0.000	1	114.9080	0.197	2	115.9905	1.956	4	115.9905	1.956	4	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO)	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]CC)(H)2	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]CC)(H)2{1|Cl<1>,1|H<1>,2|C<3>,2|O<2>}	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	108.5810	0.000	1	108.5810	0.000	1	108.5810	0.000	1	110.5735	4.004	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[5,6,6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO)	C[6,6](C[5,6,6]C[5,3x6]C[5]C)(C[3x6]C[3x6]C[6,6]C)(H)2	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO){2|C<4>,2|O<2>,4|C<3>}	C[6,6](C[5,6,6]C[5,3x6]C[5]C)(C[3x6]C[3x6]C[6,6]C)(H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	112.1615	0.118	2	112.1615	0.014	2	112.1615	0.014	2	110.5735	4.004	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO){2|C<4>,4|C<3>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,2|O<1>,4|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	110.5685	3.101	2	110.5685	9.614	2	110.5685	9.614	2	110.5735	4.004	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	109.4000	0.000	1	109.4000	0.000	1	109.4000	0.000	1	110.5735	4.004	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[5,6,6]C[5,3x6]C[6,6]O[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(CCO)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C[3x6](C[5,6,6]C[5,3x6]C[6,6]O[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(CCO){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	104.3760	0.000	1	104.3760	0.000	1	104.3760	0.000	1	104.3760	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:2:2:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:C-2:C-2:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC)(CN)2	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O){1|C<4>,2|C<2>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC)(CN)2{1|C<4>,2|C<3>,3|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	107.5220	0.000	1	107.5220	0.000	1	107.5220	0.000	1	107.5220	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HN)(C[6a]C[6a]2)(H)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HN)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(C[6a]C[6a]2)(H)	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O){1|C<4>,2|C<2>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(C[6a]C[6a]2)(H){1|C<4>,2|C<2>,3|C<3>,4|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	3:4:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6,6]-3:C[3x6]-4:O-2:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO)	C[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(OH)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO){1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(OH)(H){1|Cl<1>,1|H<1>,5|C<4>}	C(C[3x6]C[6,6]3)(OH)(O)	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:2:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:O[6,6]-2:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]O[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]O[6,6]HH)3(COO){1|P<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2{1|O<1>,2|O<2>,4|H<1>}	C(C[3x6]C[6,6]3)(O)2	110.0650	1.003	3	110.0650	1.006	3	110.0650	1.006	3	110.0650	1.006	3	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:O[6,6]-2:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO){1|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2{1|N<3>,3|C<4>,3|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	104.7985	0.699	2	104.7985	0.489	2	104.7985	0.489	2	104.7985	0.489	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:O[6,6]-2:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]O[6,6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO){1|P<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2{1|O<1>,2|O<2>,4|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	110.3045	3.103	6	110.3045	9.629	6	110.3045	9.629	6	110.3045	9.629	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:N[6,6]-3:C-4:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO)	C[6,6](C[3x6]C[6,6]2C)(N[6,6]C[3x6]C)(CC[5a]HH)(H)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO){1|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(N[6,6]C[3x6]C)(CC[5a]HH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	115.0625	0.135	2	115.0625	0.018	2	115.0625	0.018	2	115.0625	0.018	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	2:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	O-2:C[3x6]-4:O-1:	C[3x6](C[6,6]C[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	110.3118	1.554	6	110.3118	2.414	6	110.3118	2.414	6	110.3118	2.414	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	3:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[4]-3:C[3x6]-4:H-1:	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	110.5228	2.358	6	110.5228	5.560	6	110.5228	5.560	6	110.5228	5.560	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(O)2	110.5770	1.756	2	110.3229	2.332	11	110.1067	2.866	18	110.1192	2.814	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(O)2	110.2664	1.584	9	110.3229	2.332	11	110.1067	2.866	18	110.1192	2.814	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(O)2	109.2110	0.000	1	109.7670	4.014	7	110.1067	2.866	18	110.1192	2.814	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<3>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(O)2	109.8597	2.178	6	109.7670	4.014	7	110.1067	2.866	18	110.1192	2.814	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{3|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(O)2	110.1940	1.942	3	110.1940	3.770	3	110.1940	3.770	3	110.1192	2.814	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[4x6]-4:C[5,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[3x6]C[4x6]C[5,6]C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	C[6,6](C[3x6]C[4x6]C[5,6]C)(C[3x6]C[6,6]2H)(H)2{1|C<3>,2|C<4>,2|N<3>,5|H<1>}	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NC[6a])(O)	110.3390	3.891	3	110.3390	15.141	3	110.3390	15.141	3	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[3x6]C[6,6]2C)(H)2{1|O<2>,3|C<4>,6|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	108.8440	1.010	2	108.8440	1.020	2	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	110.4820	1.861	4	110.4820	3.462	4	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OC[6a])(O)	110.0947	3.318	3	110.0947	11.006	3	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OCo)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OCo)(O)	109.7965	4.222	2	109.7965	17.826	2	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.9681	1.375	30	109.9142	1.814	36	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|N<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.5940	1.580	4	109.9142	1.814	36	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.7455	0.773	2	109.9142	1.814	36	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(ON)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(ON)(O)	109.6013	2.835	3	109.6013	8.037	3	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(ON[5])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(ON[5])(O)	109.6500	3.373	3	109.6500	11.376	3	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(ORu)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(ORu)(O)	110.4073	2.654	3	110.4073	7.043	3	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2N)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|N<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2N)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	110.5470	0.188	2	110.5470	0.035	2	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2O)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2O)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	110.4620	0.000	1	110.4620	0.000	1	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(OCo)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OCo)(O)	110.9360	0.000	1	110.9360	0.000	1	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.5788	1.649	13	109.5697	2.808	30	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<3>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.5627	1.746	17	109.5697	2.808	30	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C[6a])(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C[6a])(C[3x6]C[6,6]2C)(H)2{1|C<3>,1|N<2>,2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	108.7645	1.889	2	108.7645	3.567	2	109.8097	2.912	92	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:S-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COS)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(SC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COS){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(SC)(O)	110.6881	2.344	16	110.6881	5.495	16	109.7963	6.329	30	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:S-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COS)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(SC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COS){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(SC[6a])(O)	109.9250	2.269	6	109.9250	5.150	6	109.7963	6.329	30	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:S-2:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COS)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(SC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COS){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(SC)(O)	107.9163	2.212	8	107.9163	4.894	8	109.7963	6.329	30	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[6x6]HH)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[6x6]HH)(H)2{3|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	111.7030	0.000	1	111.7030	0.000	1	110.7470	2.696	22	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	110.7373	1.608	15	110.7449	2.710	18	110.7470	2.696	22	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{3|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	110.7827	2.223	3	110.7449	2.710	18	110.7470	2.696	22	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[6,6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{3|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	110.4407	2.162	3	110.4407	4.672	3	110.7470	2.696	22	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO)	C[6,6](C[4x6]C[6,6]C[6x6]H)(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO){3|C<4>,4|H<1>}	C[6,6](C[4x6]C[6,6]C[6x6]H)(C[3x6]C[6,6]2C)(H)2{4|C<4>,6|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	109.4895	3.245	2	109.4895	10.529	2	109.4895	10.529	2	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:Cl-1:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO)	C[6,6](C[6,6]C[5,3x6]HH)(C[3x6]C[6,6]2C)(Cl)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO){1|O<1>,2|C<4>,3|H<1>}	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>}	C(C[3x6]C[6,6]3)(OH)(O)	111.1340	0.000	1	111.1340	0.000	1	111.1340	0.000	1	109.9793	3.823	151	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-2:O-2:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[5])(ONi)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NC[5])(ONi)	110.2698	2.017	6	110.2698	4.067	6	110.2698	4.067	6	109.9998	3.074	18	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-2:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(OOs)2	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OOs)2	110.6805	1.258	4	110.6805	1.581	4	109.8648	2.843	12	109.9998	3.074	18	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-2:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(ORu)2	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(ORu)2	110.0602	1.201	6	110.0602	1.443	6	109.8648	2.843	12	109.9998	3.074	18	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:O-2:O-2:	C[3x6](C[6,6]C[3x6]HH)3(COO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(OOs)2	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(OOs)2	107.6475	2.568	2	107.6475	6.592	2	109.8648	2.843	12	109.9998	3.074	18	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CCH)(O)	110.0953	0.687	3	110.0953	0.472	3	108.9816	2.011	9	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]S[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|H<1>,3|S<2>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]S[6,6]2H)(H)2{2|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(CHN)(O)	108.4247	1.383	6	108.4247	1.912	6	108.9816	2.011	9	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[3]-3:H-1:	C[3x6](C[6,6]C[3x6]HH)3(CC[3]H)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[3]H){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	110.4610	2.070	3	110.4610	4.284	3	110.4610	4.284	3	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[6a]-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CC[6a]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HH)3(CC[6a]O){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	110.4433	2.162	12	110.4433	4.673	12	110.4433	4.673	12	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO){1|H<1>,2|C<3>,5|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{1|C<3>,2|C<4>,7|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	107.9295	2.906	4	107.9295	8.446	4	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NCH)(O)	110.1513	3.140	18	110.1513	9.858	18	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,6|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	108.0270	0.000	1	110.3821	7.587	27	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,7|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	112.1090	4.220	2	110.3821	7.587	27	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	110.3363	2.702	24	110.3821	7.587	27	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NHN)(O)	109.8092	2.514	8	109.9299	4.323	14	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NHN)(O)	110.0907	1.529	6	109.9299	4.323	14	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)2(H)2	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)2(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NHN)(O)	110.3328	1.646	4	110.3328	2.709	4	110.0762	7.214	67	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:P-3:O-1:	C[3x6](C[6,6]C[3x6]HH)3(COP)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(PCC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COP){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(PCC)(O)	110.0920	1.817	3	110.0920	3.302	3	110.0920	3.302	3	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[6,6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	111.1020	6.014	6	111.1020	36.174	6	110.9496	22.798	9	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[6,6]HH)3(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	110.6447	0.740	3	110.6447	0.548	3	110.9496	22.798	9	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO)	C[6,6](C[4x6]C[4x6]C[5x6]H)(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO){2|H<1>,4|C<4>}	C[6,6](C[4x6]C[4x6]C[5x6]H)(C[3x6]C[6,6]2C)(H)2{4|C<4>,6|H<1>}	C(C[3x6]C[6,6]3)(NCH)(O)	108.1730	1.010	2	108.1730	1.020	2	108.1730	1.020	2	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO)	C[6,6](C[6x6]C[5x6]2C[6,6])(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO){2|H<1>,4|C<4>}	C[6,6](C[6x6]C[5x6]2C[6,6])(C[3x6]C[6,6]2C)(H)2{5|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NCH)(O)	114.3600	0.000	1	114.3600	0.000	1	114.3600	0.000	1	110.1148	7.499	106	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-3:O-2:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CC[6a]C)(OSi)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CC[6a]C)(OSi)	111.9343	4.115	3	111.9343	16.933	3	111.9343	16.933	3	110.9906	10.710	12	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[5a]-3:O-2:	C[3x6](C[6,6]C[3x6]HH)3(CC[5a]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	C[3x6](C[6,6]C[3x6]HH)3(CC[5a]O){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	109.9027	1.164	3	109.9027	1.354	3	109.9027	1.354	3	110.9906	10.710	12	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:N-2:	C[3x6](C[6,6]C[3x6]HH)3(CNN)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6]Ca)(NC[6])	C[3x6](C[6,6]C[3x6]HH)3(CNN){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NC[6]Ca)(NC[6])	111.1783	5.744	3	111.1783	32.993	3	111.0627	14.995	6	110.9906	10.710	12	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:N-2:	C[3x6](C[6,6]C[3x6]HH)3(CNN)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NC[6a]H)(NC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CNN){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NC[6a]H)(NC[6a])	110.9470	2.111	3	110.9470	4.456	3	111.0627	14.995	6	110.9906	10.710	12	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-3:C-3:	C[3x6](C[6,6]C[3x6]HH)3(CCC)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CCH)(CHH)	C[3x6](C[6,6]C[3x6]HH)3(CCC){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CCH)(CHH)	110.8060	1.821	6	110.8060	3.315	6	110.8060	3.315	6	111.1282	3.673	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C[5]-3:P[4]-3:	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	111.6073	1.124	3	111.6073	1.263	3	111.6073	1.263	3	111.1282	3.673	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:C-3:	C[3x6](C[6,6]C[3x6]HH)3(CCN)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NAlSi)(CCH)	C[3x6](C[6,6]C[3x6]HH)3(CCN){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NAlSi)(CCH)	110.8855	2.713	6	110.8855	7.359	6	111.0327	5.293	9	111.1282	3.673	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:N-3:C-3:	C[3x6](C[6,6]C[3x6]HH)3(CCN)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(NAlSi)(CSiH)	C[3x6](C[6,6]C[3x6]HH)3(CCN){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(NAlSi)(CSiH)	111.3270	1.606	3	111.3270	2.578	3	111.0327	5.293	9	111.1282	3.673	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:P[4]-3:C[5]-3:	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	111.5800	2.239	3	111.5800	5.012	3	111.5800	5.012	3	111.1282	3.673	21	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:Si-3:Si-4:	C[3x6](C[6,6]C[3x6]HH)3(CSi2)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(SiLiSi)(SiC3)	C[3x6](C[6,6]C[3x6]HH)3(CSi2){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(SiLiSi)(SiC3)	111.9692	1.239	6	111.9692	1.535	6	111.9692	1.535	6	111.9692	1.535	6	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CCCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CCCH)(O)	110.1147	2.966	3	110.1147	8.798	3	109.9013	7.778	14	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CH3)(O)	108.1220	0.000	1	108.1220	0.000	1	109.9013	7.778	14	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	109.5934	2.830	9	109.5934	8.009	9	109.9013	7.778	14	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CCO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2O)(H)2	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2O)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CH3)(O)	113.8110	0.000	1	113.8110	0.000	1	109.9013	7.778	14	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:Ge[6]-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CGe[6]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(Ge[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CGe[6]O){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(Ge[6]Si[6]2Si)(O)	109.9053	1.151	3	109.9053	1.325	3	109.9053	1.325	3	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:Si[6]-4:O-1:	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O){3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	110.0477	0.142	3	110.0477	0.020	3	110.0477	0.020	3	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO)	C[6,6](C[4x6]C[4x6]C[5x6]H)(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO){2|H<1>,4|C<4>}	C[6,6](C[4x6]C[4x6]C[5x6]H)(C[3x6]C[6,6]2C)(H)2{4|C<4>,6|H<1>}	C(C[3x6]C[6,6]3)(CH3)(O)	110.3000	1.488	4	110.3000	2.214	4	110.3000	2.214	4	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6x6]-4:C[3x6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO)	C[6,6](C[6x6]C[5x6]2C[6,6])(C[3x6]C[6,6]2C)(H)2	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO){2|H<1>,4|C<4>}	C[6,6](C[6x6]C[5x6]2C[6,6])(C[3x6]C[6,6]2C)(H)2{5|C<4>,8|H<1>}	C(C[3x6]C[6,6]3)(CH3)(O)	110.2945	0.192	2	110.2945	0.037	2	110.2945	0.037	2	110.0102	4.447	26	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3,6]-4:O[6]-2:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[3,6]C[3,6]O[3]H)(O[6]Si[6])(H)	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO){1|Si<4>,3|O<2>,4|C<4>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[3,6]C[3,6]O[3]H)(O[6]Si[6])(H){2|H<1>,2|O<2>,5|C<4>}	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	111.1290	0.000	1	111.1290	0.000	1	111.1290	0.000	1	111.3630	0.110	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[5,6]HH)(O[6]Si[6])(H)	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO){1|Si<4>,3|O<2>,4|C<4>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6]C[5,6]HH)(O[6]Si[6])(H){2|H<1>,2|O<2>,6|C<4>}	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	111.5970	0.000	1	111.5970	0.000	1	111.5970	0.000	1	111.3630	0.110	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[3x6]-4:C[6a]-3:H-1:	C[3x6]-4:N-3:O-1:	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO)	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(C[6a]C[6a]2)(H)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO){1|H<1>,2|C<3>,5|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(C[6a]C[6a]2)(H){10|H<1>,2|C<3>,2|C<4>}	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	113.6155	2.073	2	113.6155	4.295	2	113.6155	4.295	2	113.6155	4.295	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[4x6]-4:C[3x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:C[6]-4:H-1:	C[3x6]-4:H-1:O-1:	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO)	C[6,6](C[3x6]C[3x6]C[4x6]C)(C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(H)	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO){5|C<4>,9|H<1>}	C[6,6](C[3x6]C[3x6]C[4x6]C)(C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(H){2|O<2>,5|C<4>,6|H<1>}	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	110.5370	0.000	1	110.5370	0.000	1	110.5370	0.000	1	110.5370	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[3,6,6]-4:C[3x6]-4:C-4:H-1:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO)	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO){1|O<2>,3|C<4>}	C[6,6](C[3,6,6]C[3x6]C[3]O[3])(C[3x6]C[6,6]2C)(CCHH)(H){1|N<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[3x6]C[6,6]3)(OC)(O)	113.0430	0.868	2	113.0430	0.754	2	113.0430	0.754	2	113.0430	0.754	2	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:C[6]-4:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[6,6](C[3x6]C[3x6]C[6]C)(C[6]C[6]HH)2(H)	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<3>,3|C<4>,8|H<1>}	C[6,6](C[3x6]C[3x6]C[6]C)(C[6]C[6]HH)2(H){1|N<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	106.9190	0.000	1	106.9190	0.000	1	106.9190	0.000	1	106.9190	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6,6]	C	4:4:4:3:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[5,6,6]-4:C[3x6]-4:C-4:C-4:	C[3x6]-4:O-2:O-1:	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO)	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2C)(CH3)2	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO){1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[5,6,6]C[5,3x6]C[5]H)(C[3x6]C[6,6]2C)(CH3)2{1|Cl<1>,1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[3x6]C[6,6]3)(OH)(O)	108.5430	0.000	1	108.5430	0.000	1	108.5430	0.000	1	108.5430	0.000	1	110.2649	5.607	416	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[3x6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C[6]-4:C-3:	C[3x6]-4:C[6]-4:H-1:H-1:	C[3x6]-4:C-4:O-1:	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]HH)(H)2	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<3>,3|C<4>,8|H<1>}	C[6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]HH)(H)2{1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	105.4630	0.000	1	105.4630	0.000	1	105.4630	0.000	1	105.4630	0.000	1	105.4630	0.000	1	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[4x6]	C[4x6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[4x6]-4:C[4x6]-4:C[6,6]-4:C-3:	C[4x6]-4:C[4x6]-4:C[6,6]-4:H-1:	C[4x6]-4:N-3:O-1:	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO)	C[4x6](C[4x6]C[4x6]C[6,6]C)(C[4x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]HH)(H)	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO){4|C<4>,7|H<1>}	C[4x6](C[4x6]C[4x6]C[6,6]C)(C[4x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]HH)(H){4|C<4>,7|H<1>}	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	112.7830	2.355	2	112.7830	5.544	2	112.7830	5.544	2	112.7830	5.544	2	112.7830	5.544	2	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[4x6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[4x6]-4:C[4x6]-4:C[6,6]-4:C-3:	C[3x6]-4:C[4x6]-4:H-1:H-1:	C[4x6]-4:N-3:O-1:	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO)	C[6,6](C[3x6]C[6,6]2H)(C[4x6]C[4x6]2C)(H)2	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO){4|C<4>,7|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[4x6]C[4x6]2C)(H)2{4|C<4>,6|H<1>}	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	3:4:4:3:	4:4:4:1:	4:2:1:	C[5a,6]-3:C[3x6]-4:C[6]-4:C-3:	C[6,6]-4:C[3x6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO)	C[3x6](C[6,6]C[5a,6]C[6]C)(C[3x6]C[6,6]C[6]H)(C[6]C[6]HH)(H)	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO){2|C<3>,3|H<1>,4|C<4>}	C[3x6](C[6,6]C[5a,6]C[6]C)(C[3x6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|N<3>,6|H<1>}	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-3:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	111.2890	0.083	2	111.2890	0.007	2	111.2890	0.007	2	111.2890	0.007	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:3:4:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-3:C-3:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]O)(CH3)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]O)(CH3){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]O)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(C[6a]C[6a]2)(O)	115.1930	0.000	1	115.1930	0.000	1	115.1930	0.000	1	115.1930	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-3:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[3x6]C[3x6]C[6])(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<4>,4|C<3>}	C[3x6](C[6,6]C[6,6]C[5a]C)(C[3x6]C[3x6]C[6])(N[6,6]C[6,6]C)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	106.2560	0.000	1	106.2560	0.000	1	106.2560	0.000	1	105.7235	0.567	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<3>,4|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	105.1910	0.000	1	105.1910	0.000	1	105.1910	0.000	1	105.7235	0.567	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	110.3195	1.101	2	110.2797	0.611	3	110.2797	0.611	3	109.0124	3.423	5	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	110.2000	0.000	1	110.2797	0.611	3	110.2797	0.611	3	109.0124	3.423	5	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:N[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]C)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	107.1115	0.651	2	107.1115	0.424	2	107.1115	0.424	2	109.0124	3.423	5	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[6,6]-4:N[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,4|H<1>,5|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]C)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	106.1370	0.000	1	106.1370	0.000	1	106.1370	0.000	1	106.1370	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:4:4:	4:4:1:	C[3x6]-4:C[6,6]-3:C-4:C-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]O)(CCHH)(CCO)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]O)(CCHH)(CCO){3|H<1>,4|C<4>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(CH3){1|Si<4>,1|C<4>,1|O<1>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	110.3010	0.000	2	110.3010	0.000	2	110.3010	0.000	2	109.9367	0.398	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:3:4:3:	4:4:4:4:	4:4:1:	C[3x6]-4:C[6,6]-3:C[6]-4:C-3:	C[5,5,6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO)	C[3x6](C[5,5,6,6]C[5,5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3)	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO){4|C<3>,4|C<4>,4|H<1>}	C[3x6](C[5,5,6,6]C[5,5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)(CH3){1|O<1>,2|O<2>,3|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	109.2080	0.000	1	109.2080	0.000	1	109.2080	0.000	1	109.9367	0.398	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:3:4:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	112.6180	3.627	6	112.6180	13.154	6	112.6180	13.154	6	112.6180	13.154	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.6420	0.769	2	111.6420	0.592	2	110.8872	8.919	10	110.8381	8.054	11	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	110.7361	3.610	7	110.7361	13.029	7	110.8872	8.919	10	110.8381	8.054	11	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	110.4350	0.000	1	110.4350	0.000	1	110.8872	8.919	10	110.8381	8.054	11	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H){1|H<1>,6|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CH)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	110.3470	0.000	1	110.3470	0.000	1	110.3470	0.000	1	110.8381	8.054	11	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:2:3:	4:3:1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-3:C[6,6]-4:O[6,6]-2:C[6a]-3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]C[6a])(C[6,6]C[5,6,6]CH)(O[6,6]C[5,6,6])(C[6a]C[6a]2)	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,8|C<3>}	C[3x6](C[6,6]C[6,6]C[6a])(C[6,6]C[5,6,6]CH)(O[6,6]C[5,6,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,9|C<3>}	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C[3x6](N[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[3x6](N[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	107.3180	0.235	2	107.3180	0.055	2	107.3180	0.055	2	107.3180	0.055	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){1|Br<1>,1|Cl<1>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.9970	0.000	1	112.0920	0.018	2	112.0920	0.018	2	112.0920	0.018	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){2|Br<1>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.1870	0.000	1	112.0920	0.018	2	112.0920	0.018	2	112.0920	0.018	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:4:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	N[6,6]-3:C[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){2|C<3>,3|C<4>}	C[3x6](N[6,6]C[6,6]C[6a])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(CH3){2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.4050	0.000	1	111.4050	0.000	1	111.4050	0.000	1	111.4050	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:4:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-3:C[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H)	C[3x6](C[6,6]C[5,6,6]O)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]O)(CCCH)	C(C[6,6]C[3x6]2H)(CCC)(H)	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H){1|C<3>,2|O<1>,4|C<4>}	C[3x6](C[6,6]C[5,6,6]O)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]O)(CCCH){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C(C[6,6]C[3x6]2H)(CCC)(H)	110.5680	0.000	1	110.5680	0.000	1	110.5680	0.000	1	110.5680	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:3:4:	4:4:3:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6,6]-4:N[6,6]-3:C-4:	C[6,6]-4:C-4:C-3:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H)	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(CC[5a]HH)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[3x6](C[6,6]N[5,6,6]O)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(CC[5a]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	N[4x6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]HH)(H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){1|Cl<1>,1|C<3>,2|C<4>,5|H<1>}	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]HH)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	114.7950	0.000	1	113.4800	3.458	2	113.4800	3.458	2	113.4800	3.458	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	N[4x6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]HH)(H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){2|C<3>,2|C<4>,4|H<1>}	C[3x6](N[4x6]C[3x6]C[6,6])(C[6,6]C[3x6]CH)(C[6]C[5a,6]HH)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	112.1650	0.000	1	113.4800	3.458	2	113.4800	3.458	2	113.4800	3.458	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:2:4:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:O[6]-2:C[6]-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HH)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H){3|C<3>,3|C<4>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HH){2|C<3>,2|C<4>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	116.2690	0.000	1	116.2690	0.000	1	116.2690	0.000	1	116.2690	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:3:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){2|C<3>,3|C<4>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(N[6,6]C[6,6]C)(H){1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	109.7210	0.000	1	109.7210	0.000	1	109.7210	0.000	1	109.7210	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:3:2:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:N[6,6]-3:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(OH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(OH){1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	109.0590	0.000	1	109.0590	0.000	1	109.0590	0.000	1	109.0590	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:3:2:	4:4:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:O-2:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(OH)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(OH){1|C<3>,1|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	110.3425	2.587	2	110.3425	6.694	2	110.3425	6.694	2	110.3425	6.694	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:3:4:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(CH3){1|O<2>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3,6,6]-4:N[5,6,6]-3:C[6,6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(N[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(N[5,6,6]C[5,6,6]C[5])(C[6,6]C[6,6]CH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C[3x6](C[5,6,6]C[5,5,6,6]C[5]H)(C[6,6]C[5,6,6]CH)(O[6,6]C[6,6])(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3x6](C[5,6,6]C[5,5,6,6]C[5]H)(C[6,6]C[5,6,6]CH)(O[6,6]C[6,6])(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	109.9000	1.495	2	109.9000	2.234	2	109.9000	2.234	2	109.9000	2.234	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H){1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	120.7490	0.000	1	120.7490	0.000	1	120.7490	0.000	1	120.7490	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:2:2:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:N[6,6]-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HW)(N[6,6]C[6,6])(OC){1|C<4>,1|O<2>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	110.9270	0.404	2	110.9270	0.164	2	110.9270	0.164	2	110.9270	0.164	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:2:4:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:C[6]-3:H-1:	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H){1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	130.3280	0.000	1	130.3280	0.000	1	130.3280	0.000	1	130.3280	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){2|C<3>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(C[6,6]C[6,6]C)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	111.7630	0.000	1	111.7630	0.000	1	111.7630	0.000	1	111.9072	1.192	5	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	111.9433	1.257	4	111.9433	1.580	4	111.9433	1.580	4	111.9072	1.192	5	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.9650	0.000	1	111.9650	0.000	1	111.1910	5.227	17	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	109.7795	1.573	4	109.7795	2.475	4	111.1910	5.227	17	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)2(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	110.9769	2.616	8	110.9769	6.844	8	111.1910	5.227	17	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.7597	2.055	3	112.7597	4.225	3	111.1910	5.227	17	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H)	C[3x6](C[6,6]C[4x6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[4x6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[4x6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[4x6]H)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	113.0700	0.000	1	113.0700	0.000	1	111.1910	5.227	17	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	112.8330	0.000	1	115.5880	5.723	3	115.8030	4.000	4	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	116.9655	0.247	2	115.5880	5.723	3	115.8030	4.000	4	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]N[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|O<1>,2|N<3>,3|C<3>,4|H<1>}	C[3x6](C[6,6]C[5,6,6]CH)(C[6,6]N[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	116.4480	0.000	1	116.4480	0.000	1	115.8030	4.000	4	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]OO)(C[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H){1|H<1>,2|O<2>,5|C<3>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]OO)(C[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.5920	0.000	1	112.5920	0.000	1	112.5920	0.000	1	112.0932	7.846	22	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[4x6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H)	C[3x6](C[4x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(C[6]C[6a]C[6])(H)	C(C[6,6]C[3x6]2H)(CCH)(H)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[3x6](C[4x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(C[6]C[6a]C[6])(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[3x6]2H)(CCH)(H)	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[5,4x6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H)	C[3x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]CH)(C[6]C[6]C)(H)	C(C[6,6]C[3x6]2H)(CCC)(H)	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H){1|C<3>,2|O<1>,4|C<4>}	C[3x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]CH)(C[6]C[6]C)(H){2|C<3>,2|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[3x6]2H)(CCC)(H)	113.4920	0.000	1	113.4920	0.000	1	113.4920	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]CH)(C[6,6]C[3x6]O)(H)	C(C[6,6]C[3x6]2H)(CCH)(H)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]CH)(C[6,6]C[3x6]O)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]2H)(CCH)(H)	113.6870	0.000	1	113.6870	0.000	1	113.6870	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[4,5,3x6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C[3x6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	109.1567	0.169	3	109.1567	0.029	3	109.1567	0.029	3	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,3x6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C[3x6](C[5,3x6]C[5,3x6]C[5]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[5,3x6]C[5,3x6]C[5]C[6])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	109.8960	0.000	1	109.8960	0.000	1	109.8960	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(H){1|C<4>,2|C<2>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	114.6697	1.612	4	114.6697	2.598	4	114.6697	2.598	4	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<4>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	110.9430	2.810	2	110.9430	7.896	2	110.9430	7.896	2	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:N[5]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	107.7950	0.000	1	107.7950	0.000	1	107.7950	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H)	C[3x6](C[3x6]C[5,6]N[3x6]H)(C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]N)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>,3|N<3>}	C[3x6](C[3x6]C[5,6]N[3x6]H)(C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]N)(H){1|H<1>,2|C<4>,5|C<3>}	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	113.2860	0.000	1	113.2860	0.000	1	113.2860	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H)	C[3x6](C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H){1|O<1>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	110.1690	0.000	1	110.1690	0.000	1	110.1690	0.000	1	111.6694	6.908	17	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<4>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	107.9450	0.000	1	107.9450	0.000	1	107.9450	0.000	1	108.7795	1.393	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[3x6](C[6,6]C[6,6]C[5a]H)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]H)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]C)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	109.6140	0.000	1	109.6140	0.000	1	109.6140	0.000	1	108.7795	1.393	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:H-1:	C[6,6]-4:C-4:C-3:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|C<2>}	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]O)(H){2|C<2>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	108.6300	0.000	1	108.6300	0.000	1	108.6300	0.000	1	108.6300	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:2:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H)	C[3x6](C[5,6,6]C[5,4x6]O[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(OC)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3x6](C[5,6,6]C[5,4x6]O[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(OC){2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	108.3670	0.532	2	108.3670	0.283	2	108.3670	0.283	2	108.3670	0.283	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:2:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:O-2:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C[3x6](C[5,6,6]C[5,4x6]O[5]C)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(OC)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[3x6](C[5,6,6]C[5,4x6]O[5]C)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(OC){2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	110.0280	0.000	1	110.0280	0.000	1	110.0280	0.000	1	110.0280	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:4:	4:1:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[5,6,6]CH)(C[6,6]O[6,6]O)(CBrHH)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[5,6,6]CH)(C[6,6]O[6,6]O)(CBrHH){4|C<4>,4|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	112.1770	0.000	1	112.1770	0.000	1	112.1770	0.000	1	112.0010	0.062	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)(N[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(CF3){2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.8250	0.000	1	111.8250	0.000	1	111.8250	0.000	1	112.0010	0.062	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:3:4:	4:3:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	106.0030	0.000	1	106.0030	0.000	1	106.0030	0.000	1	106.0030	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C[3x6](C[6,6]C[6,6]ClH)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){1|Cl<1>,1|C<3>,2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]ClH)(C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	115.2160	0.000	1	115.2160	0.000	1	115.2160	0.000	1	112.8740	10.970	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	110.5320	0.000	1	110.5320	0.000	1	110.5320	0.000	1	112.8740	10.970	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[4,6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C[3x6](C[4,6,6]C[4,5,6,6]O[4]H)(C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<2>,3|C<4>,6|H<1>}	C[3x6](C[4,6,6]C[4,5,6,6]O[4]H)(C[6,6]C[5,6,6]CH)(C[6,6]C[6,6]HH)(H){3|C<4>,4|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-2:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	111.8510	0.000	1	111.8510	0.000	1	111.8510	0.000	1	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	113.5690	0.000	1	113.5690	0.000	1	112.9218	15.978	4	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	107.3380	0.000	1	107.3380	0.000	1	112.9218	15.978	4	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	113.9490	0.000	1	115.3900	4.153	2	112.9218	15.978	4	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	116.8310	0.000	1	115.3900	4.153	2	112.9218	15.978	4	112.1688	11.512	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|Al<5>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	115.0865	0.542	2	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|B<4>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	114.6920	0.738	2	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	113.7380	0.000	1	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	113.3825	1.571	22	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	113.0938	1.468	40	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){3|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	113.1476	1.764	10	113.2849	2.332	77	113.2849	2.332	77	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	109.7520	0.000	1	109.7520	0.000	1	109.7520	0.000	1	113.2396	2.462	78	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:N[6,6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[3x6](C[6,6]C[6,6]C[5a]H)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]CO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[6,6]C[5a]H)(C[6,6]C[6,6]CH)(N[6,6]C[6,6]CO)(H){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	113.2570	0.000	1	113.2570	0.000	1	113.2570	0.000	1	113.2570	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:O-2:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C[3x6](C[5,6,6]C[5,4x6]O[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(OC)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[3x6](C[5,6,6]C[5,4x6]O[5]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(OC){2|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	110.2210	0.000	1	110.2210	0.000	1	110.2210	0.000	1	110.2210	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH){1|C<4>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	110.7965	0.214	2	110.7965	0.046	2	110.7965	0.046	2	110.7965	0.046	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N-3:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(NCH){1|C<4>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	111.4850	2.380	3	111.4850	5.664	3	111.4850	5.664	3	111.4850	5.664	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:1:	4:4:4:4:	4:1:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,5|H<1>}	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	113.3700	0.000	1	113.3700	0.000	1	113.3700	0.000	1	113.3700	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH)	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2O)(NCC)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2O)(NCC)(O)	112.2675	2.678	2	112.2675	7.171	2	112.2675	7.171	2	112.7715	4.037	4	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:N-3:Se-1:	C[6,6](C[3x6]C[6,6]2H)2(CSeN)(OH)	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2O)(NCC)(Se)	C[6,6](C[3x6]C[6,6]2H)2(CSeN)(OH){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2O)(NCC)(Se)	113.2755	1.981	2	113.2755	3.923	2	113.2755	3.923	2	112.7715	4.037	4	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CC)(H)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2{1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CC)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	109.1745	0.643	2	109.1745	0.413	2	109.1745	0.413	2	109.1745	0.413	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]CC)(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]CC)(C[6,6]C[6,6]CH)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	110.3410	2.185	4	110.3410	4.775	4	110.3410	4.775	4	110.3410	4.775	4	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H){2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	106.4800	0.000	1	106.4800	0.000	1	106.4800	0.000	1	106.4800	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:3:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H)	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(N[6,6]C[6,6]C)(H){2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	115.4910	0.000	1	115.4910	0.000	1	115.4910	0.000	1	115.4910	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	C[3x6](C[6,6]C[6,6]CN)(C[6,6]C[6,6]HH)2(H)	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]CN)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	107.6500	0.000	1	107.6500	0.000	1	107.6500	0.000	1	107.4873	0.241	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6]2C)2(H)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO){2|C<3>,2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6]2C)2(H){2|C<4>,2|N<3>,2|O<1>,4|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	107.4060	0.665	2	107.4060	0.442	2	107.4060	0.442	2	107.4873	0.241	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	C[3x6](C[6,6]C[3x6]CN)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CN)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2N)(NCH)(O)	111.3656	2.870	8	111.3656	8.234	8	111.4251	6.628	24	111.4251	6.628	24	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	C[3x6](C[6,6]C[3x6]CN)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CN)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	111.4549	2.514	16	111.4549	6.318	16	111.4251	6.628	24	111.4251	6.628	24	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	111.4442	0.568	4	111.4442	0.322	4	111.1837	4.716	6	111.1837	4.716	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(H)	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN){2|C<4>,8|H<1>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]HH)2(H){3|C<4>,3|H<1>}	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	110.6625	4.669	2	110.6625	21.800	2	111.1837	4.716	6	111.1837	4.716	6	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CC)(H)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]CC)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	107.4870	0.000	1	107.4870	0.000	1	107.4870	0.000	1	107.4870	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	3:3:4:4:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	N[5a,6,6]-3:C[5,6,6]-3:C[6,6]-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO)	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)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO){1|N<3>,2|C<3>,2|C<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){1|C<3>,1|O<1>,2|C<4>,2|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	3:4:3:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6,6]-3:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[3x6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6]C[6]2C)(N[6,6]C[6]2)(H)	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[3x6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6]C[6]2C)(N[6,6]C[6]2)(H){2|C<4>,3|C<3>,8|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	109.7135	1.088	2	110.5230	2.558	3	110.5230	2.558	3	110.5230	2.558	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	3:4:3:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6,6]-3:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[3x6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6]C[6]2C)(N[6,6]C[6]2)(H)	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6]C[6]2C)(N[6,6]C[6]2)(H){2|C<3>,3|C<4>,8|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	112.1420	0.000	1	110.5230	2.558	3	110.5230	2.558	3	110.5230	2.558	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Br-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(Br)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(Br){2|C<4>,2|H<1>}	C(C[6,6]C[3x6]2C)(OC)(O)	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	109.6180	0.953	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C[6,6]-4:C[6,6]-3:C[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(H)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6,6]C[3x6]2C)(OC)(O)	110.2810	0.000	1	110.2810	0.000	1	110.2810	0.000	1	109.6180	0.953	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[6,6]-4:C[6,6]-3:C[6,6]-3:Cl-1:	C[6,6]-4:C-2:H-1:	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl)	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[3x6]O)(C[6,6]C[6,6]O)(Cl){1|C<4>,2|O<2>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	109.6180	0.953	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:3:3:4:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(C[6,6]C[6,6]O)(CH3){1|O<2>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(N[6,6]C[6]2)(H)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){4|C<4>,5|H<1>}	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(N[6,6]C[6]2)(H){11|H<1>,1|O<2>,3|C<4>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	107.3650	0.000	1	107.3650	0.000	1	107.8575	0.485	2	107.8575	0.485	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2O)(N[6,6]C[6]2)(H)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){1|O<2>,4|C<4>,4|H<1>}	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2O)(N[6,6]C[6]2)(H){11|H<1>,1|O<2>,3|C<4>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	108.3500	0.000	1	108.3500	0.000	1	107.8575	0.485	2	107.8575	0.485	2	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C[4x6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]CC)(C[6]C[6]HH)(H){1|Br<1>,1|C<4>,3|H<1>,4|C<3>}	C(C[6,6]C[3x6]2C)(OC)(O)	107.2200	0.000	1	107.2200	0.000	1	108.7320	4.572	2	110.0817	7.751	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C[4x6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[6,6]C[3x6]CC)(C[6]C[6]HH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6,6]C[3x6]2C)(OC)(O)	110.2440	0.000	1	110.2440	0.000	1	108.7320	4.572	2	110.0817	7.751	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[3x6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[3x6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO)	C[3x6](C[3x6]C[6,6]C[6]2)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO){4|C<4>,4|H<1>}	C[3x6](C[3x6]C[6,6]C[6]2)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){10|H<1>,2|O<2>,3|C<4>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	112.7810	0.000	1	112.7810	0.000	1	112.7810	0.000	1	110.0817	7.751	3	111.7731	8.340	262	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	3:3:4:4:	4:4:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-3:C[6,6]-3:C[6,6]-4:C[6]-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H)	C[4x6](C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O)(C[6,6]C[6,6]CH)(C[6]C[6]HH)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[4x6](C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O)(C[6,6]C[6,6]CH)(C[6]C[6]HH){1|Br<1>,2|C<4>,2|O<2>,6|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[4x6]-4:C[5,6,6]-4:C-3:H-1:	C[5,6]-4:C[6,6]-4:C[3x6]-3:C[6,6]-3:	C[6,6]-4:C-3:H-1:	C[6,6](C[4x6]C[3x6]C[5,6]C[6,6])(C[5,6,6]C[5,3x6]C[5]H)(CCH)(H)	C[4x6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5,6,6]CH)(C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O)	C(C[6,6]C[5,6,6]C[4x6]H)(CSiH)(H)	C[6,6](C[4x6]C[3x6]C[5,6]C[6,6])(C[5,6,6]C[5,3x6]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[4x6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5,6,6]CH)(C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O){2|C<3>,3|O<2>,4|C<4>,4|H<1>}	C(C[6,6]C[5,6,6]C[4x6]H)(CSiH)(H)	112.5080	0.000	1	112.5080	0.000	1	112.5080	0.000	1	112.5080	0.000	1	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH)	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH){1|C<3>,5|C<4>,5|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	110.0635	0.433	2	110.0635	0.188	2	110.9916	2.548	5	110.9916	2.548	5	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH){1|C<3>,5|C<4>,5|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	110.0300	0.000	1	110.0300	0.000	1	110.9916	2.548	5	110.9916	2.548	5	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C[6]-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[4x6](C[3x6]C[6,6]2H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]H)(C[6]C[6]HH){5|C<4>,6|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	112.4005	1.841	2	112.4005	3.388	2	110.9916	2.548	5	110.9916	2.548	5	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6,6]-4:C[6]-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6]C[6]HH)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,6|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6]C[6]HH){1|O<1>,2|C<4>,8|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[4x6]	C	4:4:4:3:	4:3:2:3:	4:1:1:	C[4x6]-4:C[5,6,6]-4:C-4:C-3:	C[6,6]-4:C[3x6]-3:O[6,6]-2:C[6]-3:	C[6,6]-4:H-1:O-1:	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[5,6,6]C[5,3x6]C[5]H)(CH3)(CHO)	C[4x6](C[6,6]C[5,6,6]CC)(C[3x6]C[6,6]C[6])(O[6,6]C[5,6,6])(C[6]C[6,6a]O)	C(C[6,6]C[5,6,6]C[4x6]C)(H)(O)	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[5,6,6]C[5,3x6]C[5]H)(CH3)(CHO){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[4x6](C[6,6]C[5,6,6]CC)(C[3x6]C[6,6]C[6])(O[6,6]C[5,6,6])(C[6]C[6,6a]O){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[5,6,6]C[4x6]C)(H)(O)	108.9075	1.077	2	108.9075	1.160	2	108.9075	1.160	2	108.9075	1.160	2	110.8915	2.631	10	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	3:4:4:3:	4:4:3:1:	4:2:1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[5,6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[5,6]C[5,6]O[5]H)(N[6]C[6]C)(H)	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[5,6]C[5,6]O[5]H)(N[6]C[6]C)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	111.4060	0.000	1	111.4060	0.000	1	111.4060	0.000	1	111.4060	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:2:3:	4:2:2:3:	4:3:1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH)	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH)	C(C[6,6]C[6,6]O[6]2)(CCH)(H)	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH){2|C<4>,4|H<1>}	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH){2|C<4>,4|H<1>}	C(C[6,6]C[6,6]O[6]2)(CCH)(H)	116.2635	1.182	2	116.2635	1.396	2	116.2635	1.396	2	116.2635	1.396	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:2:3:	4:3:4:1:	4:3:1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6,6]-4:C[6]-3:C[6]-4:F-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]2F)(O[6]C[6,6a])(O[6]C[6])(CCH)	C[6,6](C[6,6]O[6]2C)(C[6]C[6,6a]O)(C[6]C[6]CH)(F)	C(C[6,6]C[6,6]O[6]2)(CC[6a]H)(H)	C[6,6](C[6,6]C[6]2F)(O[6]C[6,6a])(O[6]C[6])(CCH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]O[6]2C)(C[6]C[6,6a]O)(C[6]C[6]CH)(F){1|C<4>,2|C<3>,2|H<1>}	C(C[6,6]C[6,6]O[6]2)(CC[6a]H)(H)	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	112.0460	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:2:3:	4:4:3:1:	4:2:1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	C(C[6,6]C[6,6]O[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	C(C[6,6]C[6,6]O[6]2)(OC)(O)	113.0330	0.000	1	113.0330	0.000	1	113.0330	0.000	1	113.0330	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:3:3:	3:4:3:1:	4:2:1:	C[6,6]-4:O[6]-2:C[6]-3:C-3:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(N[6]C[6,6a]H)(H)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO){1|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(N[6]C[6,6a]H)(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:4:3:	4:3:3:1:	4:2:1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C[6,6]-4:C[6]-3:C[6]-3:Cl-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6a]O)(C[6]C[6]O)(Cl){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	110.6940	0.000	1	110.6940	0.000	1	110.6940	0.000	1	110.6940	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6,6]C[6]O[6]C)(H)2	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6,6]C[6]O[6]C)(H)2{1|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	109.3350	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:2:3:	4:3:2:1:	4:2:1:	C[6,6]-4:N[6]-3:O[6]-2:C-3:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO)	C[6,6](C[6,6]N[6]O[6]C)(N[6]C[6,6a]H)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO){1|H<1>,4|C<3>}	C[6,6](C[6,6]N[6]O[6]C)(N[6]C[6,6a]H)(O[6]C[6,6a])(H){1|H<1>,4|C<3>}	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	109.1130	0.000	1	109.1130	0.000	1	109.1130	0.000	1	109.1130	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:N[3x6]-3:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]CH)(H)2	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]CH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	113.1810	0.936	2	113.1810	0.876	2	113.1130	0.452	3	113.1130	0.452	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	112.9770	0.000	1	112.9770	0.000	1	113.1130	0.452	3	113.1130	0.452	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:3:3:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C-4:C-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]O)2(CC[6a]O)	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(CH3)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]O)2(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(CH3)2{1|C<3>,1|C<4>,2|O<1>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]C[5a]C)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<4>,4|C<3>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]C[5a]C)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|N<3>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2{1|C<3>,1|C<4>,2|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	109.6970	0.369	2	110.4629	3.462	7	110.4629	3.462	7	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2{1|C<3>,2|C<4>,2|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	111.1420	0.000	1	110.4629	3.462	7	110.4629	3.462	7	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,4|H<1>,5|C<4>}	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	113.6670	0.000	1	110.4629	3.462	7	110.4629	3.462	7	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<3>,4|C<4>}	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2{2|C<3>,2|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	111.8200	0.000	1	110.4629	3.462	7	110.4629	3.462	7	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[3x6]C[5a]C)(C[3x6]C[6,6]2H)(H)2{1|N<3>,1|N<4>,2|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	108.6085	0.135	2	110.4629	3.462	7	110.4629	3.462	7	110.7080	3.449	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:3:1:	4:1:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(CHH)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H)	C(C[6,6]C[6,6]2C[6])(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(CHH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H){2|C<3>,3|C<4>,7|H<1>}	C(C[6,6]C[6,6]2C[6])(H)2	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,8|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(OH)(O)	108.4130	0.000	1	109.0845	1.282	4	109.0845	1.282	4	109.0845	1.282	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:3:4:3:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,5|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(OH)(O)	109.3083	1.274	3	109.0845	1.282	4	109.0845	1.282	4	109.0845	1.282	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:2:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO){1|S<4>,6|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,2|N<3>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:2:3:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6,6]-4:O[6]-2:C-3:	C[5,6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO)	C[6,6](C[5,6,6]C[5,5,6]C[5,6]C)(C[6,6]C[5,6]O[6]C)(OC)(H)	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO){1|N<3>,2|C<3>,6|C<4>}	C[6,6](C[5,6,6]C[5,5,6]C[5,6]C)(C[6,6]C[5,6]O[6]C)(OC)(H){2|C<4>,2|N<3>,4|H<1>}	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	112.0220	1.631	2	112.0220	2.659	2	112.0220	2.659	2	112.0220	2.659	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:2:3:	4:4:3:4:	4:4:1:	C[5,6]-4:C[6,6]-4:O[6]-2:C-3:	C[6,6]-4:C[6]-4:C[6]-3:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(O[6]C[6])(CCO)	C[6,6](C[6,6]C[5,6]O[6]C)(C[6]C[6]HH)(C[6]C[6]H)(CH3)	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(O[6]C[6])(CCO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]C)(C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	114.6905	0.592	2	114.6905	0.350	2	114.6905	0.350	2	114.6905	0.350	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(H){1|H<1>,1|N<2>,1|N<3>,2|O<2>,4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	113.7230	0.000	1	113.7230	0.000	1	113.3490	0.280	2	113.3490	0.280	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(H){1|N<2>,1|N<3>,2|H<1>,2|O<2>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	112.9750	0.000	1	112.9750	0.000	1	113.3490	0.280	2	113.3490	0.280	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:N[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	110.8140	3.473	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(O[6]C[6,6a])(H){1|C<4>,1|H<1>,5|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	109.9080	1.421	2	109.9080	2.020	2	109.9080	2.020	2	110.8140	3.473	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(O[6]C[6,6a])(H){1|C<4>,1|H<1>,5|C<3>}	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	108.1840	0.000	1	108.1840	0.000	1	108.1840	0.000	1	108.1840	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6]C)(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(C[6,6]C[6,6]2H)(OC)(O)	114.2040	0.000	1	114.2040	0.000	1	114.2040	0.000	1	111.3745	5.043	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]C)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	112.0350	0.000	1	112.0350	0.000	1	110.4313	2.226	3	111.3745	5.043	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	110.1750	0.000	1	109.6295	0.595	2	110.4313	2.226	3	111.3745	5.043	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	109.0840	0.000	1	109.6295	0.595	2	110.4313	2.226	3	111.3745	5.043	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(CH3)(O)	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CCHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CCHH){1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	113.8465	1.162	2	113.8465	1.350	2	113.8465	1.350	2	113.8465	1.350	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:3:4:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CH3)	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6,6a]O)(CH3){1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[5a]-3:C[3x6]-4:C[6,6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C[6,6](C[5a]C[5a,6a]C[5a])(C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[5a]C[5a,6a]C[5a])(C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	113.2280	0.000	1	113.2280	0.000	1	113.2280	0.000	1	113.2280	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[3x6]CH)(C[6]C[6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H){3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[3x6]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	110.8830	0.000	1	110.8830	0.000	1	110.8830	0.000	1	112.2505	3.740	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]CH)(C[6]O[6]HH)(H)	C(C[6,6]C[6,6]2H)(CHH)(H)	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6,6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]CH)(C[6]O[6]HH)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[6,6]C[6,6]2H)(CHH)(H)	113.6180	0.000	1	113.6180	0.000	1	113.6180	0.000	1	112.2505	3.740	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(CH3)(O)	112.5295	0.960	2	112.5295	0.921	2	112.5295	0.921	2	112.5295	0.921	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(H){1|H<1>,1|N<3>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	111.9940	0.000	1	111.9940	0.000	1	111.6430	0.246	2	111.6430	0.246	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(O[6]C[6])(H)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(O[6]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	111.2920	0.000	1	111.2920	0.000	1	111.6430	0.246	2	111.6430	0.246	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:2:3:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	109.2220	0.000	1	109.2220	0.000	1	109.2220	0.000	1	109.2220	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]C)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	115.4670	0.000	1	115.4670	0.000	1	114.9925	0.224	4	114.9925	0.224	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3){1|H<1>,1|N<2>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	115.0820	0.000	1	114.8343	0.186	3	114.9925	0.224	4	114.9925	0.224	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3){1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	114.3370	0.000	1	114.8343	0.186	3	114.9925	0.224	4	114.9925	0.224	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	115.0840	0.000	1	114.8343	0.186	3	114.9925	0.224	4	114.9925	0.224	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(CH3)(O)	113.7380	1.148	2	113.7380	1.319	2	114.8147	4.137	3	114.8147	4.137	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:2:3:4:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:N[6]-3:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]CH)(O[6]C[6,6a])(N[6]C[6]H)(CH3){1|H<1>,1|N<3>,1|S<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(CH3)(O)	116.9680	0.000	1	116.9680	0.000	1	114.8147	4.137	3	114.8147	4.137	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	113.2020	0.000	1	113.2020	0.000	1	113.2020	0.000	1	113.2020	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-3:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	110.8500	0.000	1	112.8752	7.262	23	112.8752	7.262	23	112.8752	7.262	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-3:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	112.9672	2.721	22	112.8752	7.262	23	112.8752	7.262	23	112.8752	7.262	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:3:3:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]H)(N[6]C[6]H)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H){2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]H)(N[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]2H)(CH3)(O)	111.7900	0.235	2	111.7900	0.055	2	111.7900	0.055	2	111.7900	0.055	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H)	C[6,6](C[6,6]C[6,6]CH)(C[6]N[5a,6]O)(C[6]O[6]CH)(H)	C(C[6,6]C[6,6]2H)(CHH)(H)	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6,6](C[6,6]C[6,6]CH)(C[6]N[5a,6]O)(C[6]O[6]CH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6,6]C[6,6]2H)(CHH)(H)	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.2760	0.000	1	112.4640	0.071	2	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.6520	0.000	1	112.4640	0.071	2	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(H)2{1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.6830	0.000	1	112.6830	0.000	1	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|O<2>,2|C<3>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	110.8370	0.000	1	110.8370	0.000	1	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|N<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	112.5720	0.276	2	112.5720	0.076	2	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){2|C<3>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.4890	0.000	1	112.4890	0.000	1	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|N<4>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.5240	0.000	1	112.5240	0.000	1	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<4>,1|H<1>,1|N<2>,1|W<7>,2|O<2>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	113.1610	0.330	2	113.1610	0.109	2	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.3230	0.000	1	112.3230	0.000	1	112.4773	0.397	11	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H)	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2{1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.5405	1.866	2	112.5405	3.482	2	112.5405	3.482	2	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-4:H-1:H-1:	C[6,6]-4:C-2:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	114.7180	0.000	1	114.7180	0.000	1	114.7180	0.000	1	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	108.9140	0.000	1	108.9140	0.000	1	108.9140	0.000	1	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H)	C[6,6](C[6x6]C[4x6]2C[6,6])(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6x6]C[4x6]2C[6,6])(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(H)2	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	111.8020	0.371	2	111.8340	0.072	3	111.8340	0.072	3	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(H)2	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(H)2{1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	111.8980	0.000	1	111.8340	0.072	3	111.8340	0.072	3	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[4x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	C[6,6](C[4x6]C[5,3x6]C[6,6]C[6])(C[6,6]C[5,3x6]CH)(H)2	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[4x6]C[5,3x6]C[6,6]C[6])(C[6,6]C[5,3x6]CH)(H)2{2|N<3>,3|C<4>,5|H<1>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	113.6310	0.000	1	112.0415	5.053	2	112.0415	5.053	2	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[4x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	C[6,6](C[4x6]C[5,3x6]C[6,6]C[6])(C[6,6]C[5,3x6]CH)(H)2	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|H<1>,3|C<3>,4|C<4>}	C[6,6](C[4x6]C[5,3x6]C[6,6]C[6])(C[6,6]C[5,3x6]CH)(H)2{2|N<3>,3|C<4>,5|H<1>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	110.4520	0.000	1	112.0415	5.053	2	112.0415	5.053	2	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[5,3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]C[5])(C[6,6]C[5,3x6]CH)(H)2	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]C[5])(C[6,6]C[5,3x6]CH)(H)2{1|C<3>,2|C<4>,2|N<3>,5|H<1>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	113.2310	0.000	1	113.2310	0.000	1	113.2310	0.000	1	112.4887	2.132	22	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	113.1100	0.770	3	113.1100	0.592	3	112.6354	1.284	5	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	111.9235	1.504	2	111.9235	2.262	2	112.6354	1.284	5	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|N<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	111.9780	0.532	2	111.9780	0.283	2	111.9780	0.283	2	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2B)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|B<4>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2B)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	111.1170	0.611	2	111.1170	0.373	2	112.3215	3.505	52	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2C)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2C)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	112.8605	2.387	10	112.8605	5.697	10	112.3215	3.505	52	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[3x6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C[6,6](C[6,6]C[3x6]CH)(N[3x6]C[6,6]2H)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	112.2469	1.762	40	112.2469	3.105	40	112.3215	3.505	52	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	N[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C[6,6](N[3x6]C[6,6]2Al)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|Al<5>,2|C<4>,4|H<1>}	C[6,6](N[3x6]C[6,6]2Al)(C[6,6]C[3x6]CH)(H)2{3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	111.2850	0.000	1	111.2850	0.000	1	111.2850	0.000	1	112.3189	3.152	60	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	114.7880	0.000	1	114.7880	0.000	1	113.6328	1.689	4	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){2|C<3>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	114.0320	0.000	1	114.0320	0.000	1	113.6328	1.689	4	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<4>,1|N<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	111.7680	0.000	1	112.8555	2.365	2	113.6328	1.689	4	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<4>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	113.9430	0.000	1	112.8555	2.365	2	113.6328	1.689	4	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2{1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	113.0150	0.000	1	112.9130	0.021	2	112.9130	0.021	2	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|N<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	112.8110	0.000	1	112.9130	0.021	2	112.9130	0.021	2	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]CH)(H)2	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]CH)(H)2{1|Br<1>,1|C<4>,2|C<3>,2|O<2>}	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	112.6696	4.625	7	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:C-3:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|C<2>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|H<1>,2|C<2>,2|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	117.3680	0.000	1	117.3680	0.000	1	117.3680	0.000	1	114.9965	11.248	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[5,3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-4:C-3:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(H)2{1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	112.6250	0.000	1	112.6250	0.000	1	112.6250	0.000	1	114.9965	11.248	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]HO)(CCH)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[5,3x6]CH)(OH)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(CCH)(H)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]HO)(CCH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[5,3x6]CH)(OH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6,6]C[5,3x6]C[6,6]H)(CCH)(H)	116.9420	0.059	2	116.9420	0.004	2	116.9420	0.004	2	115.4200	6.951	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H)	C[6,6](C[5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]CH)(O[6]C[6])(H)	C(C[6,6]C[6,6]2H)(CHH)(H)	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]CH)(O[6]C[6])(H){1|N<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]2H)(CHH)(H)	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	115.4200	6.951	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:2:2:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-2:C-2:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CN)2	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CN)2{1|C<3>,1|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	112.6470	0.618	4	112.6470	0.382	4	112.6470	0.382	4	112.6470	0.382	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	116.4547	5.004	6	116.4547	25.036	6	115.6852	15.036	10	115.0374	18.149	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	114.5310	0.648	4	114.5310	0.420	4	115.6852	15.036	10	115.0374	18.149	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H){3|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	108.5590	0.000	1	108.5590	0.000	1	108.5590	0.000	1	115.0374	18.149	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	111.5080	0.283	2	111.5080	0.080	2	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	117.5773	5.462	7	117.5773	29.836	7	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	110.8270	0.000	1	110.8270	0.000	1	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	116.8270	0.000	1	116.8270	0.000	1	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	114.3923	0.230	4	114.3923	0.053	4	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	114.8181	0.985	8	114.8181	0.971	8	115.2098	12.655	23	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	115.1273	1.140	3	115.1273	1.301	3	115.1273	1.301	3	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	113.5305	0.456	2	113.5305	0.208	2	113.7997	0.321	3	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	114.3380	0.000	1	114.3380	0.000	1	113.7997	0.321	3	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H){1|H<1>,6|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H){3|H<1>,6|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	112.2150	0.000	1	112.2150	0.000	1	110.9830	3.036	2	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H){1|H<1>,2|O<2>,5|C<3>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	109.7510	0.000	1	109.7510	0.000	1	110.9830	3.036	2	114.7926	10.701	31	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	114.5410	0.000	1	114.5410	0.000	1	114.5410	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[5]-3:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	114.4510	0.000	1	114.4510	0.000	1	114.4510	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H){1|Br<1>,1|H<1>,1|O<1>,3|C<4>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	117.9230	0.000	1	117.9230	0.000	1	117.9230	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H){1|O<1>,2|H<1>,3|C<4>}	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	113.9025	6.220	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]CH)(C[6a]C[6a]2)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	112.0160	1.423	2	112.0160	2.024	2	112.0160	2.024	2	112.0160	2.024	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[5]-4:C[6,6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C[6,6](C[3x6]C[3,6,6]C[5,6,6]H)(C[5]C[5,6a]N[5]C)(C[6,6]C[3x6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[3x6]C[3,6,6]C[5,6,6]H)(C[5]C[5,6a]N[5]C)(C[6,6]C[3x6]CH)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	119.4710	0.000	1	119.4710	0.000	1	119.5610	0.405	3	119.5610	0.405	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[5]-4:C[6,6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5]C[5,6a]N[5]C)(C[6,6]C[3x6]CH)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5]C[5,6a]N[5]C)(C[6,6]C[3x6]CH)(H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	119.6060	0.894	2	119.6060	0.799	2	119.5610	0.405	3	119.5610	0.405	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H)	C[6,6](C[6,6]C[5,5,6,6]CH)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,5,6,6]CH)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	110.7320	0.000	1	110.7320	0.000	1	110.7320	0.000	1	110.7320	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CRuCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CRuCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.6810	0.020	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[5,6,6]C[5,6]O[5]O[6])(C[6,6]C[6]2H)(CCH)(H)	C[6,6](C[6,6]C[5,6,6]CH)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	C[6,6](C[5,6,6]C[5,6]O[5]O[6])(C[6,6]C[6]2H)(CCH)(H){2|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[5,6,6]CH)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,2|O<2>,3|H<1>}	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	113.7800	0.000	1	113.7800	0.000	1	113.7800	0.000	1	113.6810	0.020	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H){2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]HH)2(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C(C[6,6]C[6,6]2H)(CH3)(O)	115.4180	1.305	2	115.4180	1.704	2	115.4180	1.704	2	115.4180	1.704	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[5,6]-4:C[6,6]-4:C[6]-4:N-3:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]CH)(C[6]C[6]HO)(NCH)	C(C[6,6]C[6,6]2H)(CHH)(H)	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]CH)(C[6]C[6]HO)(NCH){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[6,6]C[6,6]2H)(CHH)(H)	113.5230	0.000	1	113.5230	0.000	1	113.5230	0.000	1	113.5230	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:2:	4:4:1:1:	4:1:1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-1:O-1:	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH)	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(H)2	C(C[6,6]C[4,6,6]C[6,6]O)(O)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[6,6]C[4,6,6]C[6,6]O)(O)2	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH)	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(H)2	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	113.2715	0.566	2	113.2715	0.321	2	113.2715	0.321	2	113.2715	0.321	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:2:	4:4:2:1:	4:4:1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HO)(CCO)(OH)	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(OO)(H)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HO)(CCO)(OH){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[4,6,6]CO)(C[6,6]C[4,6,6]HH)(OO)(H){2|C<4>,2|H<1>}	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6a]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO){1|H<1>,5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H){1|C<4>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:3:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:C[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(C[6]O[6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(C[6]O[6]O)(CH3){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	109.6355	0.499	2	109.6355	0.249	2	109.6355	0.249	2	109.6355	0.249	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:3:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){2|C<3>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H){2|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	111.9530	0.000	1	110.9837	7.330	3	112.0643	9.557	4	112.0643	9.557	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:3:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){3|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[5,6]C[6])(C[6]C[6]HH)(H){1|C<3>,2|O<1>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	110.4990	3.640	2	110.9837	7.330	3	112.0643	9.557	4	112.0643	9.557	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:3:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(C[6]C[6]HH)(H){1|O<1>,4|H<1>,6|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	115.3060	0.000	1	115.3060	0.000	1	112.0643	9.557	4	112.0643	9.557	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2{1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CC)(H)2{1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	111.6625	0.346	2	111.6625	0.120	2	111.5422	0.238	6	110.9702	1.111	13	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	111.4820	0.585	4	111.4820	0.342	4	111.5422	0.238	6	110.9702	1.111	13	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.0320	0.000	1	110.9587	0.324	3	110.4800	1.415	7	110.9702	1.111	13	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.9220	0.800	2	110.9587	0.324	3	110.4800	1.415	7	110.9702	1.111	13	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6]2C)2(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,4|C<3>}	C[6,6](C[6,6]C[6]2C)2(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1210	1.488	4	110.1210	2.213	4	110.4800	1.415	7	110.9702	1.111	13	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	113.0670	0.000	1	113.0670	0.000	1	113.0670	0.000	1	109.5900	5.738	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[5,6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO)	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO){2|O<2>,3|C<3>,3|H<1>}	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.2260	0.000	1	109.2260	0.000	1	109.2260	0.000	1	109.5900	5.738	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]S)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO){1|S<4>,2|C<3>,5|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.7620	0.000	1	107.7620	0.000	1	107.7620	0.000	1	109.5900	5.738	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:N[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO)	C[6,6](C[6,6]C[6]N[6]C)(C[6]C[6]HH)(C[6]C[6]O)(H)	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[6,6](C[6,6]C[6]N[6]C)(C[6]C[6]HH)(C[6]C[6]O)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	108.3050	0.000	1	108.3050	0.000	1	108.3050	0.000	1	109.5900	5.738	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[5,6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){2|O<2>,3|C<3>,3|H<1>}	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	107.5780	0.000	1	107.5780	0.000	1	107.5780	0.000	1	107.5780	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[5,6]-4:C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO)	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO){2|O<2>,3|C<3>,3|H<1>}	C[6,6](C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	108.0780	0.000	1	108.0780	0.000	1	108.0780	0.000	1	108.0780	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:3:4:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,1|O<2>,2|H<1>,3|C<3>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	112.1875	0.769	2	112.1875	0.591	2	112.1875	0.591	2	112.1875	0.591	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){2|C<3>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|Si<4>,1|C<3>,2|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	108.0720	0.000	1	108.2317	3.003	3	107.4670	4.341	4	108.8080	6.921	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){3|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	108.3115	2.443	2	108.2317	3.003	3	107.4670	4.341	4	108.8080	6.921	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	105.1730	0.000	1	105.1730	0.000	1	107.4670	4.341	4	108.8080	6.921	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){2|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	111.4900	0.000	2	111.4900	0.000	2	111.4900	0.000	2	108.8080	6.921	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]2)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|O<2>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]2)(C[6]C[6]HH)(H){2|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	109.0870	0.000	1	109.0870	0.000	1	109.0870	0.000	1	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|O<2>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){2|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	111.7810	0.000	1	111.7810	0.000	1	109.2653	5.658	3	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){2|O<1>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	107.0530	0.000	1	107.0530	0.000	1	109.2653	5.658	3	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,3|C<4>,9|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|O<2>,2|O<1>,3|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	108.9620	0.000	1	108.9620	0.000	1	109.2653	5.658	3	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,3|C<4>,9|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	106.6230	0.000	1	106.8445	0.098	2	106.8445	0.098	2	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(H){2|O<1>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	107.0660	0.000	1	106.8445	0.098	2	106.8445	0.098	2	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2C)(CCHH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6]2C)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.4390	0.000	1	109.4390	0.000	1	109.4390	0.000	1	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	116.4840	0.000	1	116.4840	0.000	1	116.4840	0.000	1	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	113.3320	0.290	2	113.3320	0.084	2	113.3320	0.084	2	110.2735	9.763	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH)	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	111.9510	0.908	4	111.9510	0.824	4	111.9733	14.086	6	111.9733	14.086	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CH3)	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CH3){2|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	112.0180	8.243	2	112.0180	67.954	2	111.9733	14.086	6	111.9733	14.086	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO){1|S<4>,6|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H){1|C<4>,1|N<2>,1|O<2>,2|N<3>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.6450	0.000	1	109.6450	0.000	1	109.9077	1.866	4	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H){1|C<4>,1|N<2>,1|N<3>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.6985	2.231	2	109.9953	2.753	3	109.9077	1.866	4	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H){1|N<2>,1|N<3>,2|O<2>,4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.5890	0.000	1	109.9953	2.753	3	109.9077	1.866	4	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(H){1|O<1>,2|C<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H){1|O<1>,2|N<3>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.1465	1.066	2	110.6176	2.294	5	110.6176	2.294	5	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6]C[6]2C)(H){1|O<1>,3|O<2>,4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.5983	0.642	3	110.6176	2.294	5	110.6176	2.294	5	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6,6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO)	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO){7|C<3>}	C[6,6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(H){1|N<3>,1|O<1>,1|O<2>,4|H<1>,5|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.6410	0.000	1	110.6410	0.000	1	110.6410	0.000	1	110.2553	1.671	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]CH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]CH)(H){6|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.8310	1.456	4	109.8310	2.120	4	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]CH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]CH)(H){1|C<3>,5|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	110.5230	0.000	1	110.5230	0.000	1	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|C<3>,5|H<1>,6|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1919	1.501	7	110.0110	2.596	14	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H){5|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.8301	1.815	7	110.0110	2.596	14	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H){5|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	108.9580	0.000	1	109.3875	0.369	2	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HH)(H){5|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	109.8170	0.000	1	109.3875	0.369	2	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HO)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2C)(C[6]C[6]HO)(H){5|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	109.7480	0.000	1	109.7480	0.000	1	109.9329	1.980	22	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO){3|C<3>,6|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	109.9987	1.990	23	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	3:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6]-4:C[6,6]-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]C[6a]H)(C[6,6]C[6]2C)(OH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]C[6a]H)(C[6,6]C[6]2C)(OH){1|N<3>,2|C<4>,4|C<3>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:2:4:2:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:C[6]-4:O-2:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO)	C[6,6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(C[6]C[6]HH)(OH)	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(C[6]C[6]HH)(OH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(CH3)(O)	113.7810	0.000	1	113.7810	0.000	1	113.7810	0.000	1	113.7810	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:3:2:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]H)(O[6]C[6])(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]H)(O[6]C[6])(H){1|O<1>,2|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	105.9390	0.000	1	105.9390	0.000	1	105.9390	0.000	1	105.9390	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:3:2:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6,6a]-3:O[6]-2:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H)	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H){2|C<3>,2|O<2>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]2C[6])(CH3)(O)	106.2120	0.000	1	106.2120	0.000	1	106.2120	0.000	1	106.2120	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:3:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-3:C[6]-4:H-1:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)2	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH){1|C<3>,5|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(C[6]C[6]HH)(H){6|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(H)2	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-2:H-1:	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH)	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	C[6,6](C[3x6]C[6,6]2Cl)(C[6,6]C[3x6]HH)(CH3)(CCH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]CC)(H)2{1|Cl<1>,1|H<1>,2|C<3>,2|O<2>}	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	110.2527	2.078	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO){1|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CC)(H)2{1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	111.0200	0.000	1	111.0200	0.000	1	109.7390	1.533	3	110.2527	2.078	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(H)2{1|O<2>,2|C<3>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	109.6480	0.000	1	109.6480	0.000	1	109.7390	1.533	3	110.2527	2.078	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]CC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO){1|N<3>,2|C<3>,2|C<4>}	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]CC)(H)2{1|N<3>,2|C<3>,2|C<4>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	108.5490	0.000	1	108.5490	0.000	1	109.7390	1.533	3	110.2527	2.078	4	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[5,5,3x6]-4:C[6,6]-4:C-4:C-3:	C[6,6]-4:C[3x6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[5,5,3x6]N[5,6,6]2C[5,5])(C[6,6]C[3x6]HH)(CCHH)(CCH)	C[6,6](C[6,6]C[5,5,3x6]CC)(C[3x6]C[6,6]2H)(H)2	C(C[6,6]C[5,5,3x6]C[6,6]C)(CHH)(H)	C[6,6](C[5,5,3x6]N[5,6,6]2C[5,5])(C[6,6]C[3x6]HH)(CCHH)(CCH){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[6,6](C[6,6]C[5,5,3x6]CC)(C[3x6]C[6,6]2H)(H)2{1|C<4>,2|N<3>,2|O<1>}	C(C[6,6]C[5,5,3x6]C[6,6]C)(CHH)(H)	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	109.8280	9.610	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O)	C[6,6](C[6,6]C[6]2C)2(H)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	C[6,6](C[6,6]C[6]2C)2(H)2{1|C<4>,1|N<3>,8|H<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	108.5685	3.115	2	108.5685	9.702	2	108.5685	9.702	2	109.8280	9.610	3	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	107.8710	0.000	1	107.8710	0.000	1	107.8710	0.000	1	108.4286	0.769	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)(H){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6230	0.000	1	108.6230	0.000	1	108.4844	0.817	10	108.4286	0.769	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(OSi)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(OSi)(H){1|C<2>,2|C<4>,7|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.9330	0.000	1	107.9330	0.000	1	108.4844	0.817	10	108.4286	0.769	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)(H){2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.1525	2.183	2	108.1525	4.765	2	108.4844	0.817	10	108.4286	0.769	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)(H){2|C<3>,2|N<3>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6638	0.608	6	108.6638	0.370	6	108.4844	0.817	10	108.4286	0.769	11	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C(C[6,6]C[6,6]2C[6])(CHH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH){1|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,4|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(CHH)(H)	111.2980	0.000	1	111.2980	0.000	1	111.2980	0.000	1	111.2980	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OC)(OH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OC)(OH){2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.8988	1.907	4	111.2535	3.574	6	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OC)(OH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Mn<7>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OC)(OH){2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.9630	1.400	2	111.2535	3.574	6	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)2{2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.7297	0.352	4	109.1021	3.130	14	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Fe<6>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)2{2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2230	1.120	2	109.1021	3.130	14	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<6>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)2{2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.9900	2.129	4	109.1021	3.130	14	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<7>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)2{2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.3650	3.579	2	109.1021	3.130	14	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[6]2C)2(OH)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Zn<6>,1|N<3>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2C)2(OH)2{2|C<3>,2|N<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6875	3.000	2	109.1021	3.130	14	109.7476	4.105	20	109.7476	4.105	20	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:2:2:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:O-2:O-2:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO)	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(OC)2	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6,6](C[6,6]C[6]2C)(C[6,6]C[6]2H)(OC)2{3|C<3>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	115.3450	0.000	1	115.3450	0.000	1	115.3450	0.000	1	115.3450	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HO)(C[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	111.3570	0.000	1	111.3570	0.000	1	111.3570	0.000	1	111.3570	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO){3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]C)(H){4|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	116.3150	0.000	1	116.3150	0.000	1	116.3150	0.000	1	116.3150	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[5,6]HS)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO){1|S<2>,3|C<4>,7|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[5,6]HS)(H){1|O<2>,2|H<1>,3|S<2>,4|C<4>}	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH)	C[6,6](C[6,6]C[6,6]C[6]C)2(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)2	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH){1|C<3>,5|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)2(C[6]C[6]HH)(H){1|C<3>,5|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(H)2	110.9930	0.000	1	110.9930	0.000	1	110.9930	0.000	1	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|O<2>,5|C<4>,7|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	108.0700	0.000	1	108.0700	0.000	1	108.1713	0.159	3	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){2|O<2>,5|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	108.6110	0.000	1	108.6110	0.000	1	108.1713	0.159	3	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO){4|C<4>,9|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){3|O<2>,5|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	107.8330	0.000	1	107.8330	0.000	1	108.1713	0.159	3	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	109.7335	3.240	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,6|C<4>,6|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,8|H<1>}	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO){1|O<2>,5|C<4>,7|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	114.5180	0.000	1	114.5180	0.000	1	114.5180	0.000	1	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,9|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|O<1>,2|O<2>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	111.0945	0.395	2	111.0945	0.156	2	110.8137	0.315	3	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H){1|O<1>,2|O<2>,4|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	110.2520	0.000	1	110.2520	0.000	1	110.8137	0.315	3	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){6|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	110.2905	0.985	2	110.2905	0.970	2	110.1277	0.254	6	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,4|H<1>,6|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.7440	0.000	1	110.0463	0.074	4	110.1277	0.254	6	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|O<1>,4|H<1>,7|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1470	0.224	3	110.0463	0.074	4	110.1277	0.254	6	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(C[6]C[6]HN)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,7|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(C[6]C[6]HN)(H){4|H<1>,6|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.6870	0.000	1	109.6870	0.000	1	111.2083	1.819	3	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.6810	0.000	1	111.9690	0.166	2	111.2083	1.819	3	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){2|C<4>,8|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.2570	0.000	1	111.9690	0.166	2	111.2083	1.819	3	111.0643	2.243	14	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]2C[6])(CHH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH){1|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|O<2>,7|H<1>}	C(C[6,6]C[6,6]2C[6])(CHH)(H)	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[3,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO)	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]2C)(C[6]C[6]CC)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO){5|C<4>,5|H<1>}	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]2C)(C[6]C[6]CC)(H){2|Br<1>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	112.2490	0.451	2	112.2610	0.138	4	112.2610	0.138	4	111.3935	0.961	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[3,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO)	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]2C)(C[6]C[6]CC)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO){5|C<4>,5|H<1>}	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]2C)(C[6]C[6]CC)(H){2|Cl<1>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	112.2730	0.457	2	112.2610	0.138	4	112.2610	0.138	4	111.3935	0.961	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	110.5260	0.312	4	110.5260	0.097	4	110.5260	0.097	4	111.3935	0.961	8	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OC)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OC){1|O<2>,3|C<4>,6|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	109.8130	0.000	1	109.8130	0.000	1	109.9125	0.020	2	109.9125	0.020	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO){4|C<4>,9|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH){2|O<2>,3|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(H)(O)	110.0120	0.000	1	110.0120	0.000	1	109.9125	0.020	2	109.9125	0.020	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(OH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(OH){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	111.4650	0.000	1	111.4650	0.000	1	111.4650	0.000	1	109.2413	2.746	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH){1|O<1>,3|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	107.1100	0.000	1	108.3117	1.552	3	108.3117	1.552	3	109.2413	2.746	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,9|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)2(OH){1|O<1>,3|C<4>,5|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	108.9125	0.968	2	108.3117	1.552	3	108.3117	1.552	3	109.2413	2.746	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO)	C[6,6](C[6,6]C[5a,6]C[6]C)(C[6,6]C[6]2C)(CSiHH)(OH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	C[6,6](C[6,6]C[5a,6]C[6]C)(C[6,6]C[6]2C)(CSiHH)(OH){1|C<3>,1|C<4>,2|N<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.3140	0.000	1	108.3140	0.000	1	108.3140	0.000	1	109.2413	2.746	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|Cl<1>,2|C<4>,7|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.7340	0.000	1	110.7340	0.000	1	110.7340	0.000	1	109.2413	2.746	6	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:3:	4:2:1:	C[6]-4:C[6]-4:C[6,6]-4:C-3:	C[6]-4:C[6]-4:C[6,6]-4:C-3:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO){4|C<3>,4|H<1>}	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO){4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.0850	1.534	2	111.0850	2.354	2	111.0850	2.354	2	111.0850	2.354	2	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:4:	4:1:1:	C[5,6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO)	C[6,6](C[6,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	C[6,6](C[6,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|O<2>,6|C<4>,6|H<1>}	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	107.0805	0.644	2	107.0805	0.415	2	107.0805	0.415	2	111.1140	15.164	5	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:4:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CH3)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CH3){1|C<3>,1|C<4>,8|H<1>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	114.8040	0.000	2	114.8040	0.000	2	114.8040	0.000	2	111.1140	15.164	5	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6,6]	C	4:4:4:3:	4:4:4:4:	4:1:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6]-4:C[6,6]-4:C[6]-4:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO)	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)(CH3)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO){1|C<4>,2|C<3>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2C)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.1140	15.164	5	111.9144	7.941	429	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:2:4:3:	4:4:2:1:	4:2:1:	C[6,6]-3:O[6]-2:C[6]-4:C-3:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CH)(OH)(H)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CH)(OH)(H){2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[5a,6]C[6,6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[5a,6]C[6,6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	110.1450	0.000	1	110.1450	0.000	1	110.1450	0.000	1	110.1567	0.000	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1720	0.000	1	110.1720	0.000	1	110.1625	0.000	2	110.1567	0.000	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1530	0.000	1	110.1530	0.000	1	110.1625	0.000	2	110.1567	0.000	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:3:4:3:	4:4:4:4:	4:3:1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]O)(C[6]C[6]CC)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]O)(C[6]C[6]CC)(CC[6a]O){1|C<3>,1|H<1>,5|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)2{2|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	115.1050	0.308	3	115.1050	0.095	3	115.1050	0.095	3	115.1050	0.095	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:3:4:3:	4:4:4:4:	4:4:1:	C[5,6]-3:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	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[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3)	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[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	114.7910	0.320	3	114.7910	0.103	3	114.7910	0.103	3	114.7910	0.103	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO){1|O<2>,1|S<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:3:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:3:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H)	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:4:4:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	113.0950	0.027	2	113.0950	0.001	2	113.0950	0.001	2	113.0950	0.001	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:4:4:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	114.2340	0.000	1	114.2340	0.000	1	114.1570	0.012	2	114.1570	0.012	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:4:4:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)2{1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	114.0800	0.000	1	114.0800	0.000	1	114.1570	0.012	2	114.1570	0.012	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:4:4:	4:4:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	114.9355	1.228	2	114.9355	1.509	2	115.6442	1.173	4	115.6442	1.173	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:3:3:	4:4:4:4:	4:4:1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	116.3530	0.000	2	116.3530	0.000	2	115.6442	1.173	4	115.6442	1.173	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	3:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6,6a]HH)(C[6]O[6]HH)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(CC[6a]H)(H)	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6,6a]HH)(C[6]O[6]HH)(CCH){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2{1|N<2>,1|O<2>,3|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CC[6a]H)(H)	110.9860	0.000	1	110.9860	0.000	1	110.9860	0.000	1	110.9860	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:2:1:1:	4:2:1:	C[5a,6]-3:C[3x6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[5a,6]C[3x6]C)(O[6]C[6])(H)2	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO){2|C<3>,3|H<1>,4|C<4>}	C[6](C[6,6]C[5a,6]C[3x6]C)(O[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	107.7040	0.000	1	107.7040	0.000	1	107.7040	0.000	1	107.7040	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:2:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6,6a]HH)(C[6]O[6]HH)(CCH)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2	C(C[6,6]C[6,6]C[6]2)(CC[6a]H)(H)	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[6,6a]HH)(C[6]O[6]HH)(CCH){4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2{1|N<2>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(CC[6a]H)(H)	109.8640	0.000	1	109.8640	0.000	1	109.8640	0.000	1	109.8640	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	110.5940	11.839	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO){1|S<4>,3|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.1610	0.000	1	108.1610	0.000	1	108.1610	0.000	1	110.5940	11.839	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)2(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO){1|S<4>,3|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)2(H)2{1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.8670	0.000	1	108.8670	0.000	1	108.8670	0.000	1	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4,6]HH)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.9850	0.000	1	111.5235	4.272	2	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[4,6]HH)(H)2{1|O<1>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0620	0.000	1	111.5235	4.272	2	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.4310	0.000	1	112.4310	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[5,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[5,6]HH)(H)2{1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.6520	0.000	1	111.6520	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.0260	0.000	1	109.6757	8.683	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0005	4.091	2	109.6757	8.683	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	105.9850	0.324	2	106.4290	0.644	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	107.3170	0.000	1	106.4290	0.644	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.4720	0.000	1	107.5507	0.876	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.0900	0.692	2	107.5507	0.876	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	109.6795	1.276	2	108.7947	3.163	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	107.0250	0.000	1	108.7947	3.163	3	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.1440	0.000	1	112.1440	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.0790	0.000	1	110.0880	2.036	2	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.0970	0.000	1	110.0880	2.036	2	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.7610	0.000	1	111.7610	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	111.7700	0.000	1	111.7700	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.6080	0.000	1	107.6080	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	107.1470	0.000	1	107.1470	0.000	1	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.2330	0.000	2	106.2330	0.000	2	109.1021	5.841	25	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6a]C[6,6]C)(C[6]C[5,6]HO)(H)2	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6,6]C)(C[6]C[5,6]HO)(H)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	106.6760	0.000	1	106.6760	0.000	1	106.6760	0.000	1	109.0035	5.610	27	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){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)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	107.6590	0.000	1	109.2215	4.883	2	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	110.7840	0.000	1	109.2215	4.883	2	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	111.2060	0.000	1	111.2060	0.000	1	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	108.4340	0.000	1	108.4180	0.001	2	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	108.4020	0.000	1	108.4180	0.001	2	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(CCH){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	107.8430	0.000	1	107.8430	0.000	1	109.0547	2.369	6	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	105.9990	0.000	1	105.9990	0.000	1	105.9990	0.000	1	108.6181	3.308	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:4:4:	4:2:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	113.0850	0.000	2	113.0850	0.000	2	113.0850	0.000	2	113.0850	0.000	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	3:4:4:3:	4:4:4:4:	4:3:1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	108.7690	0.000	1	108.7690	0.000	1	108.7690	0.000	1	108.7690	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	108.5290	0.000	1	108.5290	0.000	1	108.5290	0.000	1	108.5290	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:2:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)(OH)(H)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)(OH)(H){1|Cl<1>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	109.1700	0.000	1	109.1700	0.000	1	109.1700	0.000	1	109.1700	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[5a,6]-3:C[6,6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]C)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|N<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.5373	0.849	4	112.5373	0.721	4	112.5373	0.721	4	112.5373	0.721	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	105.5325	0.816	4	105.5325	0.666	4	109.3538	6.054	29	109.3538	6.054	29	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]2)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]2)(H)2{1|C<3>,1|N<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2950	0.371	2	108.2950	0.137	2	109.3538	6.054	29	109.3538	6.054	29	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0954	2.008	17	109.9996	3.902	21	109.3538	6.054	29	109.3538	6.054	29	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.5923	2.058	4	109.9996	3.902	21	109.3538	6.054	29	109.3538	6.054	29	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Pt<4>,3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>,1|P<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.2740	3.543	2	111.2740	12.550	2	109.3538	6.054	29	109.3538	6.054	29	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.1722	1.478	6	109.1722	2.185	6	109.9896	4.537	23	109.9896	4.537	23	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0400	0.865	2	110.2781	5.217	17	109.9896	4.537	23	109.9896	4.537	23	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.3160	1.568	2	110.2781	5.217	17	109.9896	4.537	23	109.9896	4.537	23	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.7763	2.597	11	110.2781	5.217	17	109.9896	4.537	23	109.9896	4.537	23	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.2380	0.272	2	110.2781	5.217	17	109.9896	4.537	23	109.9896	4.537	23	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H){1|C<4>,1|N<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.9345	1.375	2	106.9345	1.892	2	106.9345	1.892	2	106.9345	1.892	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(CHH)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(CHH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6,6]C[6,6]2C[6])(H)2	111.1350	0.000	1	111.1350	0.000	1	111.1350	0.000	1	111.1350	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2{1|C<3>,6|C<4>}	C(C[6,6]C[6,6]2C[6])(OH)(O)	108.0860	1.469	3	108.3462	1.709	4	108.3662	1.283	5	109.4260	4.148	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2{2|C<3>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(OH)(O)	109.1270	0.000	1	108.3462	1.709	4	108.3662	1.283	5	109.4260	4.148	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	108.4460	0.000	1	108.4460	0.000	1	108.3662	1.283	5	109.4260	4.148	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2{1|C<3>,1|C<4>,1|N<4>,1|O<1>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.0755	0.316	2	112.0755	0.100	2	112.0755	0.100	2	109.4260	4.148	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:C[5,6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO)	C[6](C[6,6]C[3x6]C[6,6]C)(C[5,6]C[5,6]C[5]C)(H)2	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO){4|C<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6,6]C)(C[5,6]C[5,6]C[5]C)(H)2{1|O<1>,2|C<3>,5|C<4>}	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	106.7250	0.000	1	106.7250	0.000	1	106.7250	0.000	1	106.7250	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:P[6]-4:C[6a]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(P[6]C[6]PtC)(C[6a]C[6a]2)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Pt<4>,3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(P[6]C[6]PtC)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.3550	0.000	1	109.9125	11.932	2	109.9125	11.932	2	109.9125	11.932	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:3:4:3:	4:4:3:1:	4:2:1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C[6,6]-4:P[6]-4:C[6a]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(P[6]C[6]PtC)(C[6a]C[6a]2)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Pt<4>,3|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(P[6]C[6]PtC)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.4700	0.000	1	109.9125	11.932	2	109.9125	11.932	2	109.9125	11.932	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:2:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO){1|S<4>,6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H){2|N<3>,3|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:2:3:	4:4:1:1:	4:2:1:	C[3,6,6]-4:C[6]-4:O[6]-2:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO)	C[6](C[6,6]C[3,6,6]O[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[3,6,6]O[6]C)(C[6]C[6]HH)(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]C)(H)2	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	108.0317	0.116	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2{1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.8385	0.094	2	107.8385	0.009	2	107.8385	0.009	2	108.0317	0.116	3	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	107.6605	0.620	2	107.6605	0.385	2	107.6605	0.385	2	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2480	0.000	1	108.2480	0.000	1	109.0756	1.624	8	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.3015	0.124	2	108.3015	0.015	2	109.0756	1.624	8	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.0570	0.130	2	109.0570	0.017	2	109.0756	1.624	8	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]C[6a]H)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO){1|H<1>,5|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]C[6a]H)(H)2{1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.1120	0.000	1	112.1120	0.000	1	109.0756	1.624	8	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.7640	0.185	2	108.7640	0.034	2	109.0756	1.624	8	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:N[6]-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO)	C[6](C[6,6]C[6,6]N[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[6](C[6,6]C[6,6]N[6]C)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	105.6540	0.000	1	105.6540	0.000	1	105.6540	0.000	1	108.6430	2.395	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(OC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO){1|S<4>,2|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	105.3170	0.000	1	105.3170	0.000	1	105.3170	0.000	1	105.3170	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H){1|H<1>,2|O<1>,3|C<4>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	102.9640	0.000	2	102.9640	0.000	2	102.9640	0.000	2	102.9640	0.000	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO){2|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){2|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	112.5290	0.000	1	112.5290	0.000	1	112.5290	0.000	1	112.5290	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO){2|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C[6,6]-4:C-3:	C[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO){4|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(H)2{2|C<4>,3|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6933	1.528	4	108.6933	2.334	4	108.6933	2.334	4	108.6933	2.334	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:1:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6]-4:O-2:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(OH)(H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(OH)(H){1|O<2>,2|C<3>,6|C<4>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	104.5640	0.000	1	104.5640	0.000	1	104.5640	0.000	1	104.5640	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:4:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6a]-3:C[6,6]-4:O-2:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(OH)(H)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]C)(OH)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	104.2615	0.557	4	104.2615	0.310	4	104.2615	0.310	4	104.2615	0.310	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	N[6,6a]-3:C[6,6]-4:C[6a]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO)	C[6](N[6,6a]C[6,6a,6a]C[6a,6a])(C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO){7|C<3>}	C[6](N[6,6a]C[6,6a,6a]C[6a,6a])(C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(H){1|O<2>,5|H<1>,7|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.8600	0.000	1	106.8600	0.000	1	106.8600	0.000	1	106.8600	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[5a,6]-3:C[6,6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]C)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]C)(CH3)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6])(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO){4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6])(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	106.8180	0.000	1	106.8180	0.000	1	106.8180	0.000	1	109.1905	4.292	11	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2{1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.4477	0.712	3	109.4477	0.507	3	109.9264	1.793	9	109.1905	4.292	11	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2{1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.7488	1.331	5	109.7488	1.770	5	109.9264	1.793	9	109.1905	4.292	11	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2{1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	112.2510	0.000	1	112.2510	0.000	1	109.9264	1.793	9	109.1905	4.292	11	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO){7|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6,6a])(H)2{1|N<3>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	104.9400	0.000	1	104.9400	0.000	1	104.9400	0.000	1	109.1905	4.292	11	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	C(C[6,6]C[6,6]2C[6])(CHH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(C[6]O[6]HH)(CCH){1|C<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|O<2>,2|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(CHH)(H)	109.2770	0.000	1	109.2770	0.000	1	109.2770	0.000	1	109.2615	0.000	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(H)2	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	109.2615	0.000	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2{4|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	103.3520	0.000	2	103.3520	0.000	2	103.3520	0.000	2	103.3520	0.000	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[5,6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,4|C<3>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<2>,2|N<3>,3|H<1>}	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	106.7920	0.000	1	106.7920	0.000	1	106.7920	0.000	1	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.6040	0.000	1	109.6040	0.000	1	109.6040	0.000	1	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO){1|S<4>,6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.2890	0.000	1	109.2890	0.000	1	109.5883	1.822	10	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0200	0.000	1	110.0200	0.000	1	109.5883	1.822	10	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6470	0.000	1	108.6470	0.000	1	109.5883	1.822	10	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0098	1.497	6	110.0098	2.242	6	109.5883	1.822	10	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.8680	0.000	1	107.8680	0.000	1	109.5883	1.822	10	109.3566	2.143	12	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H)2	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	106.6470	0.000	1	106.7580	0.025	2	106.7580	0.025	2	108.1633	3.670	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:N-3:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H)2	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(H)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	106.8690	0.000	1	106.7580	0.025	2	106.7580	0.025	2	108.1633	3.670	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]C)(H)2{2|C<4>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	109.5685	1.757	2	109.5685	3.088	2	109.5685	3.088	2	108.1633	3.670	4	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]O)(H)2	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]O)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	105.8915	1.479	2	105.8915	2.186	2	105.8915	2.186	2	105.8915	2.186	2	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO){1|S<4>,6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H){2|N<3>,4|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.1240	0.000	1	109.1240	0.000	1	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H){1|N<3>,1|O<2>,4|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.5885	0.081	2	108.4940	2.463	3	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H){1|N<3>,2|O<2>,4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.3050	0.000	1	108.4940	2.463	3	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2840	0.000	1	108.2672	0.550	5	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H){1|Cl<1>,1|O<2>,4|H<1>,5|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.1220	0.000	1	108.2672	0.550	5	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H){1|N<3>,1|O<2>,4|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.6890	0.000	1	108.2672	0.550	5	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6a])(H){1|O<2>,5|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.1205	1.399	2	108.2672	0.550	5	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6])(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[6,6])(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.0650	0.000	1	107.0650	0.000	1	108.3007	1.050	10	108.3007	1.050	10	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[5,6]C)(H)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,4|C<3>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[5,6]C)(H){1|C<4>,1|O<2>,2|N<3>,3|C<3>,4|H<1>}	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	108.0630	0.000	1	108.0630	0.000	1	108.0630	0.000	1	106.4011	1.992	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]N[6a])(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.1242	1.321	6	106.1242	1.746	6	106.1242	1.746	6	106.4011	1.992	7	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H){1|C<4>,1|N<4>,1|O<2>,3|C<3>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.9430	0.867	2	106.9430	0.752	2	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.9907	1.683	4	107.8051	1.522	8	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]CuC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.6195	0.791	4	107.8051	1.522	8	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]FeC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Fe<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]FeC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2600	1.546	2	108.2600	2.389	2	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]MnC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Mn<7>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]MnC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.1035	3.361	2	106.1035	11.296	2	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]NiC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]NiC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.0775	1.372	4	108.1338	1.392	6	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]NiC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<7>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]NiC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2465	1.131	2	108.1338	1.392	6	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-3:N[6]-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]ZnC)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Zn<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N[6])(N[6]C[6]ZnC)(H){1|C<4>,1|N<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.2935	0.310	2	107.2935	0.096	2	107.6565	1.930	22	107.6565	1.930	22	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[5,6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO)	C[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[5,6,6]HH)(H)2	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	C[6](C[6,6]C[5,6,6]C[6,6]C)(C[6]C[5,6,6]HH)(H)2{1|C<3>,1|O<2>,6|C<4>}	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	108.6585	0.190	2	108.6585	0.036	2	108.6585	0.036	2	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO)	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[5,6]HH)(H)2	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO){1|S<2>,3|C<4>,7|H<1>}	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|S<2>,4|C<4>}	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO)	C[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]2C)(H)2	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]2C)(H)2{1|O<2>,3|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	109.7740	0.000	1	109.7740	0.000	1	109.7740	0.000	1	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH)	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(H)2	C[6,6](C[6,6]C[6,6]C[6]H)2(C[6]C[6]HH)(CHH){1|C<3>,5|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,5|C<4>}	C(C[6,6]C[6,6]2C[6])(H)2	108.8430	0.000	1	108.8430	0.000	1	108.8430	0.000	1	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HO)(H)2	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HO)(H)2{2|H<1>,2|O<2>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	107.0060	0.000	1	107.0060	0.000	1	107.0060	0.000	1	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	104.2860	0.000	2	104.2860	0.000	2	104.2860	0.000	2	107.6706	5.129	8	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO){4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	107.6870	0.000	1	107.6870	0.000	1	108.4320	20.706	5	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	113.5270	0.000	1	108.6183	27.377	4	108.4320	20.706	5	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	103.6280	0.000	1	108.6183	27.377	4	108.4320	20.706	5	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){4|C<4>,5|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	112.7290	0.000	1	108.6183	27.377	4	108.4320	20.706	5	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){4|C<4>,5|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6]2)(OC)(O)	104.5890	0.000	1	108.6183	27.377	4	108.4320	20.706	5	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,6|C<4>,6|H<1>}	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	112.1730	0.000	1	112.1730	0.000	1	111.7925	0.290	2	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO){1|O<2>,5|C<4>,7|H<1>}	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(H)2{4|C<4>,4|H<1>}	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	111.4120	0.000	1	111.4120	0.000	1	111.7925	0.290	2	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	110.4720	0.000	1	107.6240	6.094	3	108.8450	10.026	4	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,9|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	106.2000	0.147	2	107.6240	6.094	3	108.8450	10.026	4	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[6,6]C[6,6]2C[6])(OC)(O)	112.5080	0.000	1	112.5080	0.000	1	108.8450	10.026	4	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[4x6]-4:C[6,6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6,6]C[6,6]C[6]C)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	C[6](C[4x6]C[3x6]C[6,6]2)(C[6,6]C[6,6]C[6]C)(H)2{1|C<3>,1|N<3>,1|O<2>,4|C<4>,7|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.2520	0.000	1	110.2520	0.000	1	110.2520	0.000	1	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.9369	1.372	14	110.2435	1.814	21	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.3295	0.829	4	110.2435	1.814	21	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){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)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.2263	1.364	3	110.2435	1.814	21	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	110.6630	1.708	2	110.3133	1.341	6	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	110.6690	0.000	1	110.3133	1.341	6	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){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)(H)2{2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	110.1840	0.000	1	110.3133	1.341	6	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){4|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	109.8505	1.723	2	110.3133	1.341	6	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	106.0014	1.993	14	105.3888	3.196	22	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	104.4352	0.421	4	105.3888	3.196	22	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	104.1980	0.358	4	105.3888	3.196	22	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	102.5440	0.000	1	103.7308	1.041	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	104.3570	0.000	1	103.7308	1.041	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	103.0620	0.000	1	103.7308	1.041	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){4|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	104.3455	1.077	2	103.7308	1.041	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	103.7000	0.000	1	103.7000	0.000	1	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	105.8200	0.000	1	108.6905	16.480	2	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	111.5610	0.000	1	108.6905	16.480	2	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO){3|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	112.2720	0.000	1	112.2720	0.000	1	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO){3|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OH)(O)	107.7420	0.000	1	107.7420	0.000	1	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.9660	0.000	1	108.4610	4.979	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.6205	4.108	2	108.4610	4.979	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){2|C<4>,8|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.0490	0.827	2	108.4610	4.979	5	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|Cl<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.3340	0.000	1	107.5675	6.241	2	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	105.8010	0.000	1	107.5675	6.241	2	107.7687	8.792	66	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2{1|C<3>,1|C<4>,1|N<4>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.9855	2.768	2	108.9855	7.664	2	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	107.0538	1.496	4	106.4676	1.493	8	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]CuC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	105.8815	0.574	4	106.4676	1.493	8	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]FeC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Fe<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]FeC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.3450	2.888	2	108.3450	8.340	2	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]MnC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Mn<7>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]MnC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	109.2720	4.388	2	109.2720	19.257	2	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]NiC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]NiC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2985	3.087	4	108.2727	9.205	6	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]NiC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<7>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]NiC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.2210	4.175	2	108.2727	9.205	6	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:N[6]-4:H-1:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]ZnC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Zn<6>,1|N<3>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]ZnC)(H)2{1|C<3>,1|C<4>,1|N<4>,2|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	108.0010	4.093	2	108.0010	16.750	2	107.7538	6.276	22	107.9470	8.674	100	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H)2	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]HH)(CCH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CHH)(H)	107.5380	0.000	1	107.5380	0.000	1	107.3845	0.047	2	108.5664	4.395	5	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	107.2310	0.000	1	107.2310	0.000	1	107.3845	0.047	2	108.5664	4.395	5	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,6|H<1>}	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	108.0380	1.575	2	108.0380	2.482	2	108.0380	2.482	2	108.5664	4.395	5	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:O-1:	C[6,6]-4:C-3:H-1:	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)(O)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(CCH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCH)(H)	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	108.5664	4.395	5	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,2|C<3>,5|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	111.8305	2.180	2	111.3030	3.211	3	109.5865	13.926	4	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	110.2480	0.000	1	111.3030	3.211	3	109.5865	13.926	4	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]HO)(H)2	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]HO)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	104.4370	0.000	1	104.4370	0.000	1	109.5865	13.926	4	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>,3|O<2>}	C(C[6,6]C[6,6]2C[6])(CH3)(O)	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[3,6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO){5|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[3,6]HH)(H)2{3|H<1>,5|C<4>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	103.3148	0.073	4	103.3148	0.005	4	107.3278	17.710	9	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO){5|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{3|C<4>,5|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	111.6703	0.162	4	111.6703	0.026	4	107.3278	17.710	9	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO){3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	106.0100	0.000	1	106.0100	0.000	1	107.3278	17.710	9	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	110.1662	0.556	4	110.1662	0.309	4	110.1662	0.309	4	108.5943	12.585	18	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:1:1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6]-4:H-1:O-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(OC)(H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO){4|C<4>,9|H<1>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(OC)(H){2|H<1>,2|O<2>,4|C<4>}	C(C[6,6]C[6,6]2C[6])(H)(O)	108.0700	0.000	1	108.0700	0.000	1	108.0700	0.000	1	108.0700	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6]-4:C-4:O-1:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCHH)(H)	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO){3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCHH)(H){1|N<3>,3|C<4>,4|H<1>}	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	111.2130	0.000	1	111.2130	0.000	1	111.2130	0.000	1	111.2130	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6,6]	C[6]	C	4:4:4:3:	4:4:4:4:	4:1:1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6,6]-4:H-1:O-1:	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CH3)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[6,6]C[6]2)(H)(O)	103.5990	0.000	1	103.5990	0.000	1	103.5990	0.000	1	103.5990	0.000	1	108.7618	8.011	376	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:2:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:O[6]-2:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[3x6]C[3x6]C[6]2)(O[6]N[5,6])(CCH)(H)	C[3x6](C[3x6]C[5,6,6]C[6]H)(C[6]C[6]HH)2(C[6]O[6]CH)	C(C[6]C[3x6]O[6]H)(CCC)(H)	C[6](C[3x6]C[3x6]C[6]2)(O[6]N[5,6])(CCH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3x6](C[3x6]C[5,6,6]C[6]H)(C[6]C[6]HH)2(C[6]O[6]CH){1|N<3>,2|C<4>,7|H<1>}	C(C[6]C[3x6]O[6]H)(CCC)(H)	116.1505	0.192	2	116.1505	0.037	2	116.1505	0.037	2	116.6963	0.424	4	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:2:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:O[6]-2:C-3:H-1:	C[4x6]-4:C[6,6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[3x6]C[4x6]C[6,6]C)(O[6]N[6])(CCH)(H)	C[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[3x6]HH)(C[6]O[6]CH)(CCHH)	C(C[6]C[3x6]O[6]H)(CCC)(H)	C[6](C[3x6]C[4x6]C[6,6]C)(O[6]N[6])(CCH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[4x6]C[6,6]2C[6])(C[6,6]C[3x6]HH)(C[6]O[6]CH)(CCHH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C(C[6]C[3x6]O[6]H)(CCC)(H)	117.2420	0.206	2	117.2420	0.043	2	117.2420	0.043	2	116.6963	0.424	4	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[3x6]-3:C[3x6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	C[3x6](C[3x6]C[3x6]C[6])(C[3x6]C[6,6]2H)(C[6]C[6]CH)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	C[3x6](C[3x6]C[3x6]C[6])(C[3x6]C[6,6]2H)(C[6]C[6]CH)(H){1|Br<1>,1|Cl<1>,1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	113.9340	0.000	1	114.1520	0.095	2	114.1520	0.095	2	114.1520	0.095	2	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[3x6]-3:C[3x6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	C[3x6](C[3x6]C[3x6]C[6])(C[3x6]C[6,6]2H)(C[6]C[6]CH)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	C[3x6](C[3x6]C[3x6]C[6])(C[3x6]C[6,6]2H)(C[6]C[6]CH)(H){2|Br<1>,1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	114.3700	0.000	1	114.1520	0.095	2	114.1520	0.095	2	114.1520	0.095	2	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[5,3x6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H)	C[3x6](C[5,6,6]C[5,6]O[5,6]H)(C[5,3x6]C[5,6]2C[6])(C[6]C[6]CH)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[3x6](C[5,6,6]C[5,6]O[5,6]H)(C[5,3x6]C[5,6]2C[6])(C[6]C[6]CH)(H){1|C<3>,1|O<2>,2|C<4>,8|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[3x6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6]2H)(C[6]B[6]HH)(C[6]C[6]CH)	C(C[6]C[3x6]C[6]H)(CHH)(H)	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H){1|B<4>,1|C<3>,2|C<4>,7|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6]2H)(C[6]B[6]HH)(C[6]C[6]CH){1|P<4>,3|C<3>,3|C<4>,4|H<1>}	C(C[6]C[3x6]C[6]H)(CHH)(H)	113.0830	0.000	1	113.0830	0.000	1	113.0830	0.000	1	113.0830	0.000	1	115.2880	2.583	8	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[4x6]	C	4:4:3:1:	3:4:3:4:	4:1:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[3x6]-3:C[6,6]-4:C[6,6]-3:C[6]-4:	C[6]-4:H-1:O-1:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H)	C[4x6](C[3x6]C[4x6]C[6])(C[6,6]C[6,6]HH)(C[6,6]C[4x6]O)(C[6]C[6]CH)	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[4x6](C[3x6]C[4x6]C[6])(C[6,6]C[6,6]HH)(C[6,6]C[4x6]O)(C[6]C[6]CH){4|C<4>,7|H<1>}	C(C[6]C[4x6]C[6]H)(H)(O)	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	110.5323	0.059	3	110.0380	0.333	6	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[4x6]	C	4:4:3:1:	3:4:3:4:	4:1:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[3x6]-4:C[6,6]-3:C[6]-4:	C[6]-4:H-1:O-1:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H)	C[4x6](C[6,6]C[3,6,6]O)(C[3x6]C[6,6]2H)(C[6,6]C[6,6]H)(C[6]C[6]CH)	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[4x6](C[6,6]C[3,6,6]O)(C[3x6]C[6,6]2H)(C[6,6]C[6,6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[6]C[4x6]C[6]H)(H)(O)	110.3920	0.004	2	110.3920	0.000	2	110.3920	0.000	2	110.5323	0.059	3	110.0380	0.333	6	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[4x6]	C	4:4:3:1:	4:3:2:4:	4:2:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6,6]-3:O[6,6]-2:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C)(O[6,6]C[6,6])(C[6]C[6]CH)	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]C)(O[6,6]C[6,6])(C[6]C[6]CH){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C(C[6]C[4x6]C[6]H)(OC)(O)	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	110.0380	0.333	6	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[4x6]	C	4:4:3:3:	4:3:2:4:	4:2:1:	C[4x6]-4:C[6]-4:C-3:C-3:	C[3x6]-4:C[6,6]-3:O[6,6]-2:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(C[6]C[6]CC)	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(C[6]C[6]CC){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[4x6]C[6]C)(OC)(O)	109.4960	0.263	2	109.4960	0.069	2	109.4960	0.069	2	109.4960	0.069	2	110.0380	0.333	6	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[5a,6]CH)(C[6]C[5a,6]C)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[5a,6]CH)(C[6]C[5a,6]C)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	110.2120	0.000	1	110.2120	0.000	1	110.2120	0.000	1	107.8360	4.237	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[3x6]HH)(C[6]N[5,6]CH)(C[6]C[6]C)(H)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6,6](C[6,6]C[3x6]HH)(C[6]N[5,6]CH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6,6]N[5,6]H)(OC)(O)	106.5940	0.000	1	106.5940	0.000	1	106.6480	0.006	2	107.8360	4.237	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[3x6]HH)(C[6]N[5,6]CH)(C[6]C[6]C)(H)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6,6](C[6,6]C[3x6]HH)(C[6]N[5,6]CH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6,6]N[5,6]H)(OC)(O)	106.7020	0.000	1	106.7020	0.000	1	106.6480	0.006	2	107.8360	4.237	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:3:3:	4:3:1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH)(H)	C[6,6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH)(C[6]N[6]O)2	C(C[6]C[6,6a]C[6,6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH)(H){2|H<1>,2|O<1>,3|C<3>,3|N<3>}	C[6,6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH)(C[6]N[6]O)2{1|S<4>,2|C<4>,5|C<3>}	C(C[6]C[6,6a]C[6,6]H)(CHH)(H)	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[5,6]HO)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[5,6]HO)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	111.9640	0.000	1	111.9640	0.000	1	111.9960	1.311	4	111.9960	1.311	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[6]HO)(H)	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[6]HO)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	113.5990	0.000	1	113.5990	0.000	1	111.9960	1.311	4	111.9960	1.311	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[5a,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]CH)(C[6]C[5a,6]CH)(C[6]C[6]HH)(H){1|C<3>,2|N<3>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	111.2105	0.357	2	111.2105	0.128	2	111.9960	1.311	4	111.9960	1.311	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[6]HO)(H)	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CH)(C[6]C[6]HO)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	114.1430	0.000	1	114.1430	0.000	1	114.1430	0.000	1	110.6640	24.207	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(C[6]C[6,6a]HH)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,3|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(C[6]C[6,6a]HH)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	107.1850	0.000	1	107.1850	0.000	1	107.1850	0.000	1	110.6640	24.207	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:1:	4:4:4:2:	4:2:1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H)	C[6,6](C[6]C[6,6a]CH)(C[6]C[6]HH)2(O[6]C[6])	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H){2|C<4>,3|C<3>,5|H<1>}	C[6,6](C[6]C[6,6a]CH)(C[6]C[6]HH)2(O[6]C[6]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	112.0140	0.000	1	112.0140	0.000	1	112.0140	0.000	1	112.0140	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	3:4:3:3:	4:3:4:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:C-3:	C[6]-4:C[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2	C[6,6](C[6]C[5a,6]CC)(C[6,6]C[6,6]O)(C[6]C[6]HH)(H)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6]C[5a,6]CC)(C[6,6]C[6,6]O)(C[6]C[6]HH)(H){1|C<3>,2|N<3>,3|H<1>}	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	109.2340	0.721	2	109.2340	0.520	2	109.2340	0.520	2	109.2340	0.520	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	3:3:4:4:	4:2:1:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[5a,6,6]-3:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[5a,6,6]C[5a,6]2)(C[6]O[6]CH)(CH3)	C(C[6]C[6,6]O[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[5a,6,6]C[5a,6]2)(C[6]O[6]CH)(CH3){1|H<1>,1|O<2>,5|C<3>}	C(C[6]C[6,6]O[6]H)(OC)(O)	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	3:4:4:4:	4:3:1:	C[6,6]-4:S[6]-2:C-3:H-1:	N[6]-3:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	C[6,6](N[6]N[5a,6]H)(C[6]C[6]HH)2(C[6]S[6]CH)	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C[6,6](N[6]N[5a,6]H)(C[6]C[6]HH)2(C[6]S[6]CH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	113.5660	2.075	2	113.5660	4.304	2	113.5660	4.304	2	113.5660	4.304	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H)	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]O[6]CH)(H)	C(C[6]C[6,6]O[6]H)(CC[6a]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H){1|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]O[6]CH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6,6]O[6]H)(CC[6a]H)(H)	113.6180	0.000	1	113.6180	0.000	1	113.8400	0.099	2	113.8400	0.099	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]CH)(H)	C(C[6]C[6,6]O[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]CH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6,6]O[6]H)(CHH)(H)	114.0620	0.000	1	114.0620	0.000	1	113.8400	0.099	2	113.8400	0.099	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:1:	4:4:4:1:	4:4:3:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]CH)(H)	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]O[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:3:	2:4:3:3:	4:2:1:	C[6,6]-4:O[6]-2:C-3:C-3:	S[6]-2:C[6]-4:C[6]-3:C[6]-3:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2	C[6,6](S[6]C[6,6a])(C[6]O[6]CC)(C[6]C[6]H)(C[6]C[6]O)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2{1|H<1>,1|O<1>,4|C<3>}	C[6,6](S[6]C[6,6a])(C[6]O[6]CC)(C[6]C[6]H)(C[6]C[6]O){1|C<4>,1|S<2>,3|C<3>}	C(C[6]C[6,6]O[6]C)(OC)(O)	111.7295	1.920	2	111.7295	3.686	2	111.7295	3.686	2	111.7295	3.686	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:2:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:O[6]-2:C-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]O[6]CC)(H)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]N[6]HH)(C[6]O[6]CC)(H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]O[6]C)(OC)(O)	112.0920	0.499	2	112.0920	0.249	2	112.0920	0.249	2	112.0920	0.249	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:2:1:	4:3:1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H){1|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	110.7005	1.835	2	110.7005	3.367	2	110.7005	3.367	2	110.7005	3.367	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:3:2:	4:3:1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6,6]-3:C[6]-4:C[6a]-3:O[6]-2:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,6|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6]){1|N<3>,4|H<1>,6|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	110.2710	0.000	1	110.2710	0.000	1	110.2710	0.000	1	110.2710	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	N[3x6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H)	C[6,6](N[3x6]C[6,6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H){3|C<4>,4|H<1>}	C[6,6](N[3x6]C[6,6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.8220	0.000	1	110.8220	0.000	1	110.8220	0.000	1	110.8220	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6,6]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6]CH)(H)	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H){2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6]CH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	109.5345	0.267	2	109.5345	0.071	2	109.5345	0.071	2	110.0520	0.920	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)(H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	110.7360	0.000	1	110.7360	0.000	1	109.9580	1.117	3	110.0520	0.920	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	110.3830	0.000	1	109.5690	1.325	2	109.9580	1.117	3	110.0520	0.920	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6,6a]CH)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	108.7550	0.000	1	109.5690	1.325	2	109.9580	1.117	3	110.0520	0.920	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]CH)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	111.3690	0.000	1	111.3690	0.000	1	111.3690	0.000	1	110.0520	0.920	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	3:4:4:4:	4:2:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H)	C[6,6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)2(C[6]N[6]CH)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	C[6,6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)2(C[6]N[6]CH){2|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]N[6]H)(OC)(O)	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:3:3:2:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C[6]-3:S[6]-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H)	C[6,6](C[6]C[6]CH)(C[6]O[6]O)2(S[6]C[6])	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C[6,6](C[6]C[6]CH)(C[6]O[6]O)2(S[6]C[6]){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	107.8480	0.000	1	107.8480	0.000	1	107.8480	0.000	1	107.8480	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[5,6,6]-4:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H)	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H){1|C<4>,2|N<3>,4|H<1>,5|C<3>}	C(C[6]C[6,6]N[6]H)(OC)(O)	110.8355	4.154	2	110.8355	17.258	2	110.8355	17.258	2	110.8355	17.258	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:3:4:2:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:C-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CH)(CN)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	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(C[6]C[6,6]C[6]H)(OC)(O)	117.3790	0.000	1	117.3790	0.000	1	117.3790	0.000	1	117.3790	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CCH)(H)	C[6,6](C[6,6]C[6,6]ClH)(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CCH)(H){1|Cl<1>,1|C<3>,1|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]ClH)(C[6]C[6]CH)(N[6]C[6]C)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	114.7215	0.173	2	114.7215	0.030	2	114.7215	0.030	2	114.7215	0.030	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	113.3630	0.000	1	113.3630	0.000	1	114.1630	1.280	2	112.3157	10.878	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)2(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)2(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	114.9630	0.000	1	114.9630	0.000	1	114.1630	1.280	2	112.3157	10.878	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)(C[6]N[6]CH)(H)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)(C[6]N[6]CH)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]N[6]H)(OC)(O)	108.6210	0.000	1	108.6210	0.000	1	108.6210	0.000	1	112.3157	10.878	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	C[6,6](C[3x6]C[6,6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	109.2530	0.000	1	109.2530	0.000	1	109.2530	0.000	1	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	109.9110	0.000	1	109.9110	0.000	1	110.9210	2.040	2	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.9310	0.000	1	111.9310	0.000	1	110.9210	2.040	2	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	111.6210	0.000	1	111.6210	0.000	1	111.6210	0.000	1	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H)	C(C[6]C[6,6]N[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C(C[6]C[6,6]N[6]H)(CHH)(H)	111.0370	0.000	1	111.0370	0.000	1	111.8020	1.170	2	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H)	C(C[6]C[6,6]N[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H){1|S<4>,2|C<4>,5|H<1>}	C(C[6]C[6,6]N[6]H)(CHH)(H)	112.5670	0.000	1	112.5670	0.000	1	111.8020	1.170	2	111.0533	1.586	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H)	C(C[6]C[6,6]N[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(C[6]N[6]CH)(H){1|S<4>,2|C<4>,5|H<1>}	C(C[6]C[6,6]N[6]H)(CH3)(O)	113.2590	2.281	2	113.2590	5.204	2	113.2590	5.204	2	113.2590	5.204	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:3:	4:2:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:N[6]-3:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(N[6]C[6]H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H){3|C<4>,7|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.4920	0.577	2	109.4920	0.333	2	109.4920	0.333	2	109.4920	0.333	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:1:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	110.0750	0.779	2	110.0750	0.607	2	110.0093	0.393	4	110.0093	0.393	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:1:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(CH3)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(CH3){2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	109.9435	0.745	2	109.9435	0.554	2	110.0093	0.393	4	110.0093	0.393	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	114.3770	0.000	1	113.1578	2.075	6	113.1031	1.572	8	113.3577	1.959	9	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	112.9140	1.466	5	113.1578	2.075	6	113.1031	1.572	8	113.3577	1.959	9	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCO)(H)	113.4680	0.000	1	113.4680	0.000	1	113.1031	1.572	8	113.3577	1.959	9	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	112.4100	0.000	1	112.4100	0.000	1	113.1031	1.572	8	113.3577	1.959	9	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]C)(CCH)(H)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]N[6]CH)	C(C[6]C[6,6]C[6]H)(CCC)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]C)(CCH)(H){1|N<3>,4|C<4>,5|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]N[6]CH){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCC)(H)	115.3940	0.000	1	115.3940	0.000	1	115.3940	0.000	1	113.3577	1.959	9	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:2:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:O-2:	C[6,6]-4:C[6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(H)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(H){2|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]O)(OC)(O)	109.5625	0.414	2	109.5625	0.171	2	109.5625	0.171	2	109.5625	0.171	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:2:	4:4:4:1:	4:2:1:	C[6,6]-4:C[5,6]-3:C-3:O-2:	C[5,6]-4:C[6,6]-4:C[6]-4:H-1:	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[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[5,6,6]HH)(C[6]C[5,6]CO)(H)	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[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[5,6,6]HH)(C[6]C[5,6]CO)(H){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6,6]O)(OC)(O)	113.8080	0.000	1	113.8080	0.000	1	113.8080	0.000	1	111.9865	6.636	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:2:	4:4:4:1:	4:2:1:	C[6,6]-4:N[6]-3:C-3:O-2:	C[5,6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH)	C[6,6](C[5,6,6]C[5,6,6]C[6,6a]C[5])(C[6]C[6]HH)(C[6]N[6]CO)(H)	C(C[6]C[6,6]N[6]O)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[5,6,6]C[5,6,6]C[6,6a]C[5])(C[6]C[6]HH)(C[6]N[6]CO)(H){1|N<3>,2|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6,6]N[6]O)(OC)(O)	110.1650	0.000	1	110.1650	0.000	1	110.1650	0.000	1	111.9865	6.636	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:2:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-3:C-3:O-2:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(CCH)(OH)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]O)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(CCH)(OH){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]O)(CHH)(H)	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO)	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]HH)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]HH)(C[6]C[6]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]C)(OC)(O)	112.2420	0.000	1	112.2420	0.000	1	112.2420	0.000	1	112.2420	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:3:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-3:C-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO)	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]HH)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]HH)(C[6]C[6]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C[6]-4:C[6,6]-3:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	111.7096	2.678	5	112.3552	8.236	6	112.3552	8.236	6	112.3552	8.236	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:4:3:	4:3:3:1:	4:2:1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C[6]-4:C[6,6]-3:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<4>,3|H<1>,4|C<3>}	C[6,6](C[6]C[5a]C[6]C)(C[6,6]C[6]2)(N[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	115.5830	0.000	1	112.3552	8.236	6	112.3552	8.236	6	112.3552	8.236	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	112.2220	0.000	1	112.2220	0.000	1	112.7520	0.562	2	112.7520	0.562	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	113.2820	0.000	1	113.2820	0.000	1	112.7520	0.562	2	112.7520	0.562	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	2:4:2:4:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){1|Cl<1>,2|O<2>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	112.0950	0.000	1	112.5570	0.567	4	112.5570	0.567	4	112.5570	0.567	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	2:4:2:4:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){1|H<1>,2|O<2>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	112.4095	0.933	2	112.5570	0.567	4	112.5570	0.567	4	112.5570	0.567	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	2:4:2:4:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){3|O<2>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	113.3140	0.000	1	112.5570	0.567	4	112.5570	0.567	4	112.5570	0.567	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	2:4:2:4:	4:4:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[6]-4:C-4:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H){3|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){1|H<1>,2|O<2>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	116.9200	0.000	1	116.9200	0.000	1	116.9200	0.000	1	116.9200	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	110.2100	0.000	1	110.2100	0.000	1	110.2100	0.000	1	110.2100	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.0960	0.000	1	110.0960	0.000	1	110.0960	0.000	1	111.5014	4.383	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.2040	0.171	2	112.2040	0.029	2	112.2040	0.029	2	111.5014	4.383	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[5,3x6]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H)	C[6,6](N[5,3x6]C[5,5,3x6]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6,6](N[5,3x6]C[5,5,3x6]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	108.8050	0.000	1	108.8050	0.000	1	108.8050	0.000	1	111.5014	4.383	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6,6]-4:S[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(C[6]S[6]CH)(H)	C(C[6]C[6,6]S[6]H)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(C[6]S[6]CH)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>,4|H<1>}	C(C[6]C[6,6]S[6]H)(OC)(O)	114.1980	0.000	1	114.1980	0.000	1	114.1980	0.000	1	111.5014	4.383	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H){1|C<4>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(C[6]C[6]CH)(H){1|C<4>,4|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	110.0215	1.524	2	110.0215	2.322	2	110.0215	2.322	2	110.0215	2.322	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6,6](C[5a,6]N[5a,6]C[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6,6](C[5a,6]N[5a,6]C[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	113.6052	3.741	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	111.1930	0.000	1	114.0233	6.220	3	114.0233	6.220	3	113.6052	3.741	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,4|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	115.4385	0.651	2	114.0233	6.220	3	114.0233	6.220	3	113.6052	3.741	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6,6]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H)	C[6,6](N[6]C[6a]C[6])(C[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6,6](N[6]C[6a]C[6])(C[6,6]C[6]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	113.7570	0.000	1	113.7570	0.000	1	113.7570	0.000	1	113.6052	3.741	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6,6]-3:C[6]-3:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H)	C[6,6](C[5a,6,6]C[5a,6]2)(C[6]C[6,6a]O)(C[6]C[6]CH)(OH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H){1|O<1>,2|H<1>,3|C<3>}	C[6,6](C[5a,6,6]C[5a,6]2)(C[6]C[6,6a]O)(C[6]C[6]CH)(OH){1|H<1>,1|N<2>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.4670	0.000	1	111.4670	0.000	1	111.4670	0.000	1	111.4670	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H)	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]O)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H){1|O<1>,5|C<3>}	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]O){1|O<2>,4|H<1>,6|C<3>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.8450	0.000	1	112.8450	0.000	1	112.8450	0.000	1	112.8450	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[6,6](C[5,6]C[5,6]N[5])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	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(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	113.9960	0.000	1	113.9960	0.000	1	113.9600	0.003	2	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	113.9240	0.000	1	113.9240	0.000	1	113.9600	0.003	2	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	114.3250	0.000	1	114.3250	0.000	1	114.3250	0.000	1	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH)	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CCHH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	113.9720	0.000	1	113.9720	0.000	1	113.6710	0.181	2	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:N[6,6]-3:C[6]-4:C-4:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CH3)	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(C[6]C[6]CH)(CH3){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	113.3700	0.000	1	113.3700	0.000	1	113.6710	0.181	2	113.6895	0.407	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6]O[6])(C[6]C[5,6]CH)(O[6]C[6])(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6,6]O[6])(C[6]C[5,6]CH)(O[6]C[6])(H){3|H<1>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	108.7180	0.000	1	108.7180	0.000	1	108.7180	0.000	1	109.4075	0.951	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H)	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H){1|C<4>,2|C<3>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1	109.4075	0.951	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H)	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H){1|C<4>,2|C<3>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6,6]C[6]H)(NCC)(O)	111.7990	0.000	1	111.7990	0.000	1	111.7990	0.000	1	111.7990	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(NHH)(O)	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	111.2155	0.523	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6,6](N[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](N[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	111.2155	0.523	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:3:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H)	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	C(C[6]C[6,6]C[6]H)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CCC)(H)	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<2>,2|H<1>,5|C<3>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	109.2560	0.482	2	109.2560	0.233	2	109.2560	0.233	2	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[5,6]-4:C-3:H-1:	C[5,6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H)	C[6,6](C[5,6,6]C[5,6]2)(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(OH)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[5,6,6]C[5,6]2)(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6,6]H)(OH)(O)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.8260	0.000	1	110.8260	0.000	1	111.2439	1.951	9	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.9100	0.996	3	111.9100	0.992	3	111.2439	1.951	9	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.2270	0.000	1	112.2270	0.000	1	111.2439	1.951	9	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.6030	1.781	4	110.6030	3.171	4	111.2439	1.951	9	110.9987	2.190	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<2>,2|H<1>,5|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	109.3720	0.343	5	109.7347	0.463	7	110.5244	2.199	11	110.5244	2.199	11	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<2>,2|H<1>,5|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	110.6415	0.067	2	109.7347	0.463	7	110.5244	2.199	11	110.5244	2.199	11	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]N[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	110.5925	0.117	2	110.5925	0.014	2	110.5244	2.199	11	110.5244	2.199	11	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]N[6])(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	113.2200	0.542	2	113.2200	0.293	2	110.5244	2.199	11	110.5244	2.199	11	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H)	C[6,6](C[5a,6]C[5a,6,6a]C[5a])(C[6,6]C[6]2H)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[5a,6]C[5a,6,6a]C[5a])(C[6,6]C[6]2H)(C[6]C[6]CH)(H){1|N<3>,2|C<3>,2|H<1>,6|C<4>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	107.1525	0.466	2	107.1525	0.217	2	107.1525	0.217	2	107.1525	0.217	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	112.6590	0.000	1	112.6590	0.000	1	112.6590	0.000	1	112.5955	0.053	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]HH)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6a]C[5,6a]C[6,6a])(C[6,6]C[6,6]HH)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	112.5360	0.000	1	112.5360	0.000	1	112.5743	0.077	3	112.5955	0.053	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HO)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,2|C<3>,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]CH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	112.5935	0.390	2	112.5935	0.152	2	112.5743	0.077	3	112.5955	0.053	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:2:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:C-2:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(CN)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,3|C<4>,3|H<1>}	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(C[6]C[6,6]C[6]H)(CH3)(CHH)	114.5320	0.000	1	114.5320	0.000	1	114.5320	0.000	1	114.1600	0.277	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:2:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:O-2:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6]CH)(OH)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6]C[6]CH)(OH){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1	114.1600	0.277	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:4:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	C[6,6](C[6,6]C[5,6,6]C[6])(C[6]C[5,6]CH)(C[6]C[5,6]HH)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6,6]C[6])(C[6]C[5,6]CH)(C[6]C[5,6]HH)(CH3){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	109.6550	0.000	1	109.6550	0.000	1	109.6550	0.000	1	111.7173	4.990	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	3:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.7485	1.897	2	112.7485	3.599	2	112.7485	3.599	2	111.7173	4.990	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:2:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:O[6]-2:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H){1|C<4>,1|H<1>,6|C<3>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(C[6]C[6]CH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6,6]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C[6,6](C[6]C[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[6]C[6,6]HH)(C[6,6]C[6]2)(C[6]C[6]CH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	114.4790	0.000	1	114.4790	0.000	1	114.4790	0.000	1	114.4790	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H)	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]C)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[5,6,6]HH)(C[6]C[5,6]C)(C[6]C[6]CH)(H){1|C<4>,2|N<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	109.3830	0.000	1	109.3830	0.000	1	109.3830	0.000	1	109.3830	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:3:4:2:	4:1:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:N[6]-3:C[6]-4:O[6]-2:	C[6]-4:O-1:O-1:	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H)	C[6,6](C[6]C[5,6]CH)(N[6]C[6,6]H)(C[6]C[6]HH)(O[6]C[6])	C(C[6]C[5,6]C[6,6]H)(O)2	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H){1|C<3>,4|C<4>,5|H<1>}	C[6,6](C[6]C[5,6]CH)(N[6]C[6,6]H)(C[6]C[6]HH)(O[6]C[6]){2|N<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6,6]H)(O)2	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:3:4:3:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:C[6]-4:C[6]-3:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]O){2|C<4>,3|C<3>,7|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	116.9080	0.000	1	116.9080	0.000	1	116.9080	0.000	1	116.9080	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C[6,6](C[6,6]C[3x6]HH)(C[6]C[5,6,6]CH)(C[6]C[6]C)(H)	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[3x6]HH)(C[6]C[5,6,6]CH)(C[6]C[6]C)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6]C[6]CH)(C[6]O[6]O)(H){2|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.4540	0.000	1	111.4540	0.000	1	111.4540	0.000	1	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[5,6]H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[5,6]H)(C[6]C[6]CH)(C[6]O[6]O)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	114.4180	0.000	1	114.4180	0.000	1	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H){1|Br<1>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.5430	0.000	1	111.2736	5.561	7	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H){1|Si<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.8285	2.473	2	111.2736	5.561	7	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CH)(C[6]O[6]O)(H){3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.6788	2.634	4	111.2736	5.561	7	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	113.2000	1.628	2	113.2000	2.650	2	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.5120	0.000	1	112.5120	0.000	1	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]O[6]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.4790	0.000	1	110.4790	0.000	1	111.8937	4.625	12	111.7264	4.177	14	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]O)(H){2|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.5680	0.431	2	111.5680	0.186	2	111.4973	0.956	6	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){2|C<4>,2|H<1>,2|O<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]C[6]O)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.5495	0.998	2	111.5495	0.995	2	111.4973	0.956	6	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H){1|O<1>,1|S<4>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|N<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.0420	0.000	1	110.0420	0.000	1	111.4973	0.956	6	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|H<1>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	112.7070	0.000	1	112.7070	0.000	1	111.4973	0.956	6	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]N[6]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]N[6]O)(H){1|S<4>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	112.0080	0.168	2	112.0080	0.028	2	112.0080	0.028	2	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]N[6]O)(H)	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]N[6]O)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	113.1855	4.621	2	113.1855	21.353	2	113.1855	21.353	2	111.9371	3.383	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]N[6]O)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(C[6]N[6]O)(H){1|S<4>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	114.5620	0.000	1	114.5620	0.000	1	114.5620	0.000	1	114.5620	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)(H){2|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	113.4990	0.000	1	113.4990	0.000	1	113.3875	1.421	4	113.3875	1.421	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	114.1865	0.228	2	114.1865	0.052	2	113.3875	1.421	4	113.3875	1.421	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2O)(C[6]C[6]CH)(C[6]C[6]H)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	111.6780	0.000	1	111.6780	0.000	1	113.3875	1.421	4	113.3875	1.421	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:2:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:C-2:	C[6]-4:H-1:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(CN)	C(C[6]C[6,6]C[6]H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H){1|O<1>,3|C<4>,3|H<1>}	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(C[6]C[6,6]C[6]H)(H)2	122.3940	0.000	1	122.3940	0.000	1	122.3940	0.000	1	122.3940	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-3:C-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6]C[6]CH)(C[6]O[6]O)(CN)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	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(C[6]C[6,6]C[6]H)(CHH)(H)	112.1490	0.000	1	112.1490	0.000	1	112.1490	0.000	1	112.1490	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)(C[6]C[6]O)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)(C[6]C[6]O){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.0600	0.000	1	110.0600	0.000	1	111.6147	2.386	3	111.6147	2.386	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:3:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H)	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[6]C[6]H)2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.3920	1.071	2	112.3920	1.146	2	111.6147	2.386	3	111.6147	2.386	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|N<3>,3|C<3>,4|H<1>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(H)(O)	110.2890	0.000	1	110.2890	0.000	1	110.2890	0.000	1	110.4447	8.979	8	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<2>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	108.6190	0.000	1	108.6190	0.000	1	110.4670	10.471	7	110.4447	8.979	8	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H){1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	112.7640	0.000	1	112.7640	0.000	1	110.4670	10.471	7	110.4447	8.979	8	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)2(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<3>,1|H<1>,5|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)2(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	116.6260	0.000	1	116.6260	0.000	1	110.4670	10.471	7	110.4447	8.979	8	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	108.8150	1.327	4	108.8150	1.762	4	110.4670	10.471	7	110.4447	8.979	8	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H){1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(NN)(H)	114.4800	0.000	1	114.4800	0.000	1	115.9560	4.357	2	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)2(H)	C(C[6]C[6,6]C[6]H)(NN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H){1|C<3>,1|H<1>,5|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)2(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(NN)(H)	117.4320	0.000	1	117.4320	0.000	1	115.9560	4.357	2	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.2170	0.000	1	111.2170	0.000	1	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.8730	0.000	1	111.8730	0.000	1	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){3|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.4325	1.815	2	111.4325	3.295	2	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HO)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	118.4640	0.000	1	118.4640	0.000	1	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){2|C<4>,8|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	110.4570	0.000	1	110.4570	0.000	1	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.6390	0.000	1	112.6390	0.000	1	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	108.9585	0.473	2	109.4904	0.750	5	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|N<4>,1|O<2>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.4820	0.000	1	109.4904	0.750	5	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6]HH)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,1|N<4>,1|O<2>,6|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.5265	1.107	2	109.4904	0.750	5	111.2473	6.985	12	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[3x6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6,6](N[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6,6](N[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){5|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	116.0330	0.000	1	116.0330	0.000	1	116.0330	0.000	1	112.1941	9.642	15	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[5,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6,6]H)(CC[6]H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCH)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[5,6]CH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[5,6]C[6,6]H)(CC[6]H)(H)	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,3x6]-4:C[6]-4:P[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H)	C[6,6](C[5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6]C[6]CH)(P[6]O[6]CW)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H){1|O<2>,2|C<3>,2|W<6>,3|C<4>}	C[6,6](C[5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6]C[6]CH)(P[6]O[6]CW)(H){1|C<4>,1|P<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.6440	0.000	1	110.6440	0.000	1	110.6440	0.000	1	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	113.6357	0.555	3	113.6357	0.308	3	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	113.6920	0.000	2	113.6920	0.000	2	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.1380	0.000	1	110.1380	0.000	1	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	113.1330	0.000	1	113.1330	0.000	1	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	110.7130	0.000	1	110.7130	0.000	1	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H){2|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	110.5490	0.000	1	110.5490	0.000	1	112.5360	2.537	9	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	112.3170	0.000	1	112.3170	0.000	1	112.3170	0.000	1	112.2181	2.328	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[5]-3:O-2:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	111.4550	0.000	1	112.6657	1.100	3	112.6657	1.100	3	112.6657	1.100	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:3:2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[5]-3:O-2:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	113.2710	0.044	2	112.6657	1.100	3	112.6657	1.100	3	112.6657	1.100	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	113.3187	0.300	3	113.3187	0.090	3	112.4758	0.927	6	113.1554	4.015	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	111.6330	0.308	3	111.6330	0.095	3	112.4758	0.927	6	113.1554	4.015	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	112.7780	0.345	5	112.7780	0.119	5	112.7780	0.119	5	113.1554	4.015	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	119.1200	0.000	1	119.1200	0.000	1	119.1200	0.000	1	113.1554	4.015	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){4|H<1>,6|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	114.7140	0.000	1	114.7140	0.000	1	114.7140	0.000	1	113.3450	1.159	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	112.9050	0.000	1	112.5430	0.262	2	112.8887	0.490	3	113.3450	1.159	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	112.1810	0.000	1	112.5430	0.262	2	112.8887	0.490	3	113.3450	1.159	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)2(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)2(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	113.5800	0.000	1	113.5800	0.000	1	112.8887	0.490	3	113.3450	1.159	4	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(OH){2|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H){1|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(OH){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	114.5360	0.000	1	114.5360	0.000	1	111.7020	3.677	5	111.7020	3.677	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|Cl<1>,1|O<1>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	110.4735	0.391	2	110.3833	0.101	3	111.7020	3.677	5	111.7020	3.677	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|Cl<1>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	110.2030	0.000	1	110.3833	0.101	3	111.7020	3.677	5	111.7020	3.677	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|O<1>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	112.8240	0.000	1	112.8240	0.000	1	111.7020	3.677	5	111.7020	3.677	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:3:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C[6]-3:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H)	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(C[6]O[6]HH)(C[6]C[6]O)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)(C[6]O[6]HH)(C[6]C[6]O){3|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	115.6300	0.000	1	115.6300	0.000	1	115.6300	0.000	1	115.6300	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]N[6]O)	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|N<2>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]N[6]O){2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){2|O<2>,3|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	111.8560	0.000	1	111.8560	0.000	1	111.8560	0.000	1	111.8560	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]HO)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){2|O<2>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.7650	0.000	1	111.9960	1.183	2	111.9960	1.183	2	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.2270	0.000	1	111.9960	1.183	2	111.9960	1.183	2	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HO)(CH3){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	114.7820	0.000	1	114.7820	0.000	1	112.3928	1.112	10	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.5250	0.000	1	112.3272	0.612	5	112.3928	1.112	10	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.5277	0.740	4	112.3272	0.612	5	112.3928	1.112	10	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	111.6825	0.227	2	111.6825	0.052	2	112.3928	1.112	10	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.0725	0.753	2	112.0725	0.567	2	112.3928	1.112	10	112.4243	1.079	13	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.9220	0.000	1	112.3187	0.118	3	112.8380	1.158	4	113.0404	1.073	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<2>,4|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.5170	0.014	2	112.3187	0.118	3	112.8380	1.158	4	113.0404	1.073	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CBHH)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(CBHH){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	114.3960	0.000	1	114.3960	0.000	1	112.8380	1.158	4	113.0404	1.073	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]C[6]HO)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H){1|O<2>,3|C<4>,7|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)2(C[6]C[6]HO){1|O<2>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	113.8500	0.000	1	113.8500	0.000	1	113.8500	0.000	1	113.0404	1.073	5	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:1:	4:4:4:4:	4:3:4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C[6]-4:C-3:C-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	111.9130	0.000	1	111.9130	0.000	1	111.9130	0.000	1	111.9130	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-2:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN){2|C<3>,2|C<4>,2|H<1>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	109.0437	0.503	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CO)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CO)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]O)(OC)(O)	108.6960	0.530	2	108.6960	0.281	2	108.6960	0.281	2	109.0437	0.503	3	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-2:	C[5a,6]-3:C[6,6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN)	C[6,6](C[5a,6]C[5a,6,6a]C[5a])(C[6,6]C[6]2H)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6,6](C[5a,6]C[5a,6,6a]C[5a])(C[6,6]C[6]2H)(C[6]C[6]CC)(H){1|N<3>,2|H<1>,4|C<3>,4|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	111.2910	0.000	1	111.2910	0.000	1	111.2910	0.000	1	111.2910	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	3:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:C-2:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]O[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CH3)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]O[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]C)(CH3)(O)	110.2700	0.231	2	110.2700	0.053	2	110.2700	0.053	2	110.2700	0.053	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CO)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CO)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]O)(OC)(O)	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:S-2:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CS)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CS)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	117.9800	0.000	1	117.9800	0.000	1	117.9800	0.000	1	117.9800	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CO)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]O)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CO)(C[6]C[6]HH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]O)(CH3)(O)	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:2:	4:4:4:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(OH)	C[6,6](C[6]C[6]CO)(C[6]C[6]HH)2(C[6]C[6]H)	C(C[6]C[6,6]C[6]O)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(OH){1|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6]C[6]CO)(C[6]C[6]HH)2(C[6]C[6]H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]O)(CHH)(H)	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]N[6])(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]N[6])(C[6]C[6]CC)(H){1|C<4>,2|C<2>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	112.2385	1.559	2	112.2385	2.431	2	112.2385	2.431	2	112.2385	2.431	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.1870	0.000	1	109.1870	0.000	1	109.1870	0.000	1	109.1870	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	3:4:3:1:	4:4:2:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-4:N-2:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H)	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(N[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	113.4860	0.000	1	113.4860	0.000	1	113.4860	0.000	1	113.4860	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6,6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2{1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,2|H<1>,3|O<2>}	C(C[6]C[6,6]C[6]C)(OC)(O)	112.3305	5.643	2	112.3305	31.848	2	112.3305	31.848	2	112.3305	31.848	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C[6,6](C[6]C[6,6]C[6a]H)(N[6,6]O[6]2)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6]C[6,6]C[6a]H)(N[6,6]O[6]2)(C[6]C[6]CC)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.5365	1.033	2	111.5365	1.067	2	111.5285	7.663	12	111.5285	7.663	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:N[6,6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C[6,6](C[6]C[6a]C[6]H)(N[6,6]O[6]2)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6]C[6a]C[6]H)(N[6,6]O[6]2)(C[6]C[6]CC)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.5269	3.041	10	111.5269	9.248	10	111.5285	7.663	12	111.5285	7.663	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:N-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]N)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CN)(C[6]C[6]HH)(H){2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]N)(H)2	114.1850	0.000	1	114.1850	0.000	1	114.1850	0.000	1	114.1850	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.4228	0.941	4	109.4228	0.886	4	110.3095	4.897	6	110.3095	4.897	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	112.0830	3.520	2	112.0830	12.390	2	110.3095	4.897	6	110.3095	4.897	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	3:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){4|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	110.9000	0.000	1	110.9000	0.000	1	110.9000	0.000	1	110.9000	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	110.7075	0.067	2	110.7075	0.005	2	110.7075	0.005	2	109.7447	4.366	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	110.6410	0.000	1	110.6410	0.000	1	110.6410	0.000	1	109.7447	4.366	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	107.8030	0.000	1	107.8030	0.000	1	108.8040	8.256	3	109.7447	4.366	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	109.3045	3.874	2	109.3045	15.010	2	108.8040	8.256	3	109.7447	4.366	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[5]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	3:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	106.1120	0.000	1	106.1120	0.000	1	106.1120	0.000	1	106.1120	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	3:4:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]O[6]CH)(CH3)(CCH)	C[6,6](C[6,6]C[3x6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]O[6]CH)(CH3)(CCH){1|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[3x6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH){1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]N[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CC)(C[6]N[6]O)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	111.2090	0.000	1	111.2090	0.000	1	111.2090	0.000	1	112.3065	2.409	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:S-4:C-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	C[6,6](C[6,6]C[5a,6]O[6]H)(C[6]C[6]CS)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[5a,6]O[6]H)(C[6]C[6]CS)(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]S)(OC)(O)	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	112.3065	2.409	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]O)(H)	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|O<1>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]O)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NHH)(O)	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	112.9690	0.000	1	112.9690	0.000	1	108.1219	8.803	7	107.7553	6.481	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	106.4896	1.120	5	106.4896	1.254	5	108.1219	8.803	7	107.7553	6.481	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[5a,6]CH)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO){1|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[5a,6]CH)(C[6]C[6]CC)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	111.4360	0.000	1	111.4360	0.000	1	108.1219	8.803	7	107.7553	6.481	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(O)2	106.9000	1.089	3	106.9000	1.187	3	106.9000	1.187	3	107.7553	6.481	10	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[5,6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]CC)(C[6]C[6]HH)(H){2|O<2>,3|C<4>,8|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.7837	1.722	3	106.7837	2.966	3	106.7837	2.966	3	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[5,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[5,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6,6](C[5,6]C[5,6,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H){2|O<2>,4|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[3,6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[3,6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	116.0630	0.000	1	116.0630	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	110.8256	4.928	7	110.8256	24.288	7	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	114.8475	0.101	2	110.8771	18.186	9	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	109.7427	4.182	7	110.8771	18.186	9	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.6555	0.651	2	112.1731	14.254	20	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.9620	0.000	1	112.1731	14.254	20	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	104.9660	0.280	2	112.1731	14.254	20	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	114.0837	1.767	15	112.1731	14.254	20	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OC[6])(O)	115.9210	0.000	1	115.9210	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	111.2052	4.185	5	113.0296	11.088	18	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	112.3205	3.662	6	113.0296	11.088	18	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.8290	0.569	2	113.0296	11.088	18	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	114.5850	0.949	5	113.0296	11.088	18	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	108.8563	3.177	7	108.8575	8.654	8	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	108.8660	0.000	1	108.8575	8.654	8	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	108.2297	3.168	4	108.2297	10.036	4	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(ON)(O)	107.7810	0.000	1	107.7810	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.3320	0.000	1	106.3320	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	109.8890	0.000	1	114.3220	6.366	5	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.4303	0.547	4	114.3220	6.366	5	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.0400	0.000	1	115.0400	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	116.5160	0.000	1	109.7656	18.473	7	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	108.6405	3.396	6	109.7656	18.473	7	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.4420	0.000	1	111.4420	0.000	1	111.5237	15.521	84	111.4146	15.883	88	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6,6](C[6,6]C[3,6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[3,6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|N<2>,1|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	104.6830	0.000	1	104.6830	0.000	1	106.8085	2.841	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6,6](C[6,6]C[5,5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[6]CC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,5,6]C[6]C)(C[6]C[5,6]HH)(C[6]C[6]CC)(H){3|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	107.0010	0.000	1	107.0010	0.000	1	106.8085	2.841	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){1|O<2>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(H){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	105.8010	0.000	1	105.8010	0.000	1	106.8085	2.841	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CH3)(CCH)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CH3)(CCH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	105.8300	0.000	1	105.8300	0.000	1	106.8085	2.841	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CCH)	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CCH){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(CHH)(H)	108.7680	0.000	2	108.7680	0.000	2	106.8085	2.841	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NCH)(O)	113.8448	3.941	4	113.8448	15.530	4	111.4442	23.149	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	106.6860	0.000	1	106.6860	0.000	1	111.4442	23.149	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	106.6000	0.000	1	106.6000	0.000	1	111.4442	23.149	6	109.1263	17.675	12	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:3:3:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:N-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NHH)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NHH)2	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[6]C[6,6]C[6]C)(NH3)(H)	107.0690	0.000	1	107.0690	0.000	1	107.0690	0.000	1	107.0690	0.000	1	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	116.5915	0.233	2	116.5915	0.054	2	115.8640	0.353	6	115.8640	0.353	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH){1|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.6800	0.000	1	115.6800	0.000	1	115.8640	0.353	6	115.8640	0.353	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(OH)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(OH){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.4320	0.000	1	115.4320	0.000	1	115.8640	0.353	6	115.8640	0.353	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(OH){1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.6440	0.000	1	115.6440	0.000	1	115.8640	0.353	6	115.8640	0.353	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(OH)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HO)(OH){2|O<2>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	115.2450	0.000	1	115.2450	0.000	1	115.8640	0.353	6	115.8640	0.353	6	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6,6]	C	4:4:4:3:	4:4:4:4:	4:1:1:	C[6]-4:C[6,6]-4:C-4:C-3:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO)	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]CC)(C[6]C[6]HH)2	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO){2|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]CC)(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	109.2255	1.356	2	109.2255	1.837	2	109.2255	1.837	2	109.2255	1.837	2	111.6017	8.496	438	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	2:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	110.7870	0.000	1	110.7870	0.000	1	111.1640	0.875	3	111.1640	0.875	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	2:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC[5])(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(OC[5])(O)	110.4760	0.000	1	110.4760	0.000	1	111.1640	0.875	3	111.1640	0.875	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	2:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OCa)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(OCa)(O)	112.2290	0.000	1	112.2290	0.000	1	111.1640	0.875	3	111.1640	0.875	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	3:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(OH)(O)	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	3:4:1:1:	4:3:1:	O[6]-2:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CCH)(H)	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CCH)(H){1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(CHH)(H)	111.7690	0.000	1	111.7690	0.000	1	111.7690	0.000	1	111.7690	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	3:4:4:1:	4:3:1:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCH)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHH)(H){2|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	3:4:4:4:	4:3:1:	S[6]-2:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:C-4:C-4:	C[6]-4:C[6a]-3:O-1:	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H)	C[6](N[6]N[5a,6]H)(C[6]S[6]CH)(CH3)2	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]N[5a,6]H)(C[6]S[6]CH)(CH3)2{1|C<3>,1|N<2>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	4:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]ClH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]ClH)(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:1:	4:4:1:1:	4:4:1:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CClHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]O[6]H)(CClHH)(O)	118.0880	0.000	1	118.0880	0.000	1	118.0880	0.000	1	118.0880	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:2:	2:4:4:4:	4:2:1:	O[6]-2:C[6]-4:C-3:O-2:	O[6]-2:C[6]-4:C-4:C-4:	C[6]-4:N-2:O-1:	C[6](O[6]C[6,6a])(C[6]O[6]CC)(CNO)(OH)	C[6](O[6]C[6,6a])(C[6]O[6]CO)(CCHH)(CH3)	C(C[6]C[6]O[6]O)(NC[6])(O)	C[6](O[6]C[6,6a])(C[6]O[6]CC)(CNO)(OH){2|C<3>}	C[6](O[6]C[6,6a])(C[6]O[6]CO)(CCHH)(CH3){2|C<3>}	C(C[6]C[6]O[6]O)(NC[6])(O)	111.3110	0.000	1	111.3110	0.000	1	111.3110	0.000	1	111.3110	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:2:	4:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CO)(H)2{1|O<2>,3|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	111.6710	0.000	1	113.3347	1.936	7	113.3347	1.936	7	113.3347	1.936	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:2:	4:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]CO)(H)2{4|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	113.6120	1.295	6	113.3347	1.936	7	113.3347	1.936	7	113.3347	1.936	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:3:	3:4:4:1:	4:2:1:	O[6]-2:C[6]-4:C-3:C-3:	N[6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2	C[6](N[6]C[6,6a]S)(C[6]O[6]CC)(CCHH)(H)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	C(C[6]C[6]O[6]C)(OC)(O)	112.9145	4.031	2	112.9145	16.251	2	112.9145	16.251	2	112.9145	16.251	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:3:	4:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(NC[6a])(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(NC[6a])(O)	111.7365	0.535	2	111.7365	0.287	2	111.7365	0.287	2	111.7365	0.287	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:3:	4:4:1:1:	4:3:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(NCH)(O)	108.2403	1.975	3	108.2403	3.901	3	109.4175	8.144	4	109.4175	8.144	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:3:3:	4:4:1:1:	4:3:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]CC)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	112.9490	0.000	1	112.9490	0.000	1	109.4175	8.144	4	109.4175	8.144	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:4:3:	4:4:1:1:	4:2:1:	O[6]-2:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(OC)(O)	111.7110	0.585	2	111.7110	0.343	2	111.7110	0.343	2	111.7110	0.343	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:4:3:	4:4:1:1:	4:3:1:	O[6]-2:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6a]HN)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CHH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CCH){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6,6a]HN)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(CHH)(H)	110.8415	2.784	2	110.8415	7.750	2	110.8415	7.750	2	110.1848	3.415	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	2:4:4:3:	4:4:1:1:	4:3:1:	O[6]-2:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(NHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(H)2{2|C<3>}	C(C[6]C[6]O[6]C)(NHH)(O)	109.5280	0.877	2	109.5280	0.769	2	109.5280	0.769	2	110.1848	3.415	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	3:3:4:1:	4:1:1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CHO)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CHO){1|C<4>,2|H<1>,8|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H){1|C<4>,2|H<1>,8|C<3>}	C(C[6]C[6,6a]2C[6])(H)(O)	110.3887	0.361	6	110.3887	0.130	6	110.3887	0.130	6	110.3887	0.130	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	3:3:4:1:	4:2:1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H){1|C<4>,2|H<1>,8|C<3>}	C(C[6]C[6,6a]2C[6])(OC)(O)	107.9790	0.986	4	107.9790	0.973	4	108.2827	0.634	7	108.2827	0.634	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	3:3:4:1:	4:2:1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H){1|C<4>,2|H<1>,8|C<3>}	C(C[6]C[6,6a]2C[6])(OH)(O)	108.6877	0.112	3	108.6877	0.013	3	108.2827	0.634	7	108.2827	0.634	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	3:3:4:1:	4:4:1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C[6,6a]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CCO){1|C<4>,2|H<1>,8|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2C)(H){1|C<4>,2|H<1>,8|C<3>}	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	109.8860	0.000	1	109.8860	0.000	1	109.8860	0.000	1	109.8860	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:2:1:1:	4:2:1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2{1|H<1>,5|C<3>}	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	109.1140	0.000	1	109.1140	0.000	1	109.1140	0.000	1	108.9900	0.031	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:2:1:1:	4:2:1:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	C[6](C[6]N[3,6]C[6a]C)(O[6]C[6])(H)2	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]N[3,6]C[6a]C)(O[6]C[6])(H)2{1|H<1>,2|C<4>,3|C<3>}	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.9900	0.031	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:3:1:1:	4:2:1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]H)(H)2	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]H)(H)2{1|H<1>,5|C<3>}	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	109.1975	0.361	4	109.1975	0.130	4	109.1975	0.130	4	109.1975	0.130	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:3:1:1:	4:3:2:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:O-2:	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO){1|C<4>,1|N<3>,1|S<4>,3|C<3>,3|H<1>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2{2|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	112.3605	0.049	2	112.3605	0.002	2	112.4887	0.050	3	112.4887	0.050	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:3:1:1:	4:3:2:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:O-2:	C[6](C[5a,6]C[5a,6]O[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]O[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2{1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	112.7450	0.000	1	112.7450	0.000	1	112.4887	0.050	3	112.4887	0.050	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:3:4:3:	4:1:1:	C[6a]-3:C[6]-3:C[6]-4:C-3:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:H-1:O-1:	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO)	C[6](C[6]C[6a]C[6]C)(C[6]C[5,6]O)(CH3)(CCH)	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6a]C[6]C)(C[6]C[5,6]O)(CH3)(CCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6a]C[6]2)(H)(O)	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[5a,6]C[6a]C)(C[6]C[6]HH)(H)2	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6](C[6]C[5a,6]C[6a]C)(C[6]C[6]HH)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	113.2955	1.187	2	113.2955	1.410	2	113.2955	1.410	2	110.7355	10.963	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(H)2	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(H)2{5|C<3>}	C(C[6]C[6a]C[6]N[6])(OC)(O)	106.5530	0.000	1	106.5530	0.000	1	108.1755	5.265	2	110.7355	10.963	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:4:1:1:	4:2:1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(H)2	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(H)2{1|H<1>,4|C<3>}	C(C[6]C[6a]C[6]N[6])(OC)(O)	109.7980	0.000	1	109.7980	0.000	1	108.1755	5.265	2	110.7355	10.963	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:3:4:3:	4:4:4:2:	4:2:1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO)	C[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]HH)(CH3)(OH){2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:2:3:	4:2:2:1:	4:2:1:	C[6]-3:C[6]-4:S[6]-2:C-3:	C[6]-4:S[6]-2:C-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO)	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H)	C(C[6]C[6]2S[6])(OC)(O)	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2S[6])(OC)(O)	108.5120	0.000	1	108.5120	0.000	1	108.5120	0.000	1	108.5120	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:2:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[6]-4:O[6]-2:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CCO)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CCO){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(H)2{4|C<3>}	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	110.1660	0.000	1	110.1660	0.000	1	110.1660	0.000	1	110.1660	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:2:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[6]-4:O[6]-2:C-3:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(NN)(H)	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(NN)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	113.3320	0.000	1	113.3320	0.000	1	113.3320	0.000	1	113.3320	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	2:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	S[6]-2:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H)	C[6](S[6]C[6,6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H){2|C<3>}	C[6](S[6]C[6,6a])(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5,6]N[5])(C[6]C[5a,6]CH)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[6](C[5,6]C[5,6]N[5])(C[6]C[5a,6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]CH)(H)2	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]CH)(H)2{1|C<4>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	110.0200	0.000	1	110.0200	0.000	1	110.0200	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[5,6]CH)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[5,6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]N[5,6]C[6]H)(OC)(O)	114.6890	0.000	1	114.6890	0.000	1	114.6890	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	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)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]N[5a,6]CH)(H)2	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>}	C[6](C[6,6]C[6,6a]C[6,6])(C[6]N[5a,6]CH)(H)2{1|C<4>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	111.7630	0.000	1	111.7630	0.000	1	111.7630	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6,6]-3:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5,6a]C[5,6])(C[6]N[6,6]CH)(H)2	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	C[6](C[5,6]C[5,6a]C[5,6])(C[6]N[6,6]CH)(H)2{1|C<4>,1|N<2>,3|C<3>}	C(C[6]N[6,6]C[6]H)(OC)(O)	113.2630	0.000	1	113.2630	0.000	1	113.2630	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6,6]-3:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6]CH)(H)2	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]N[6,6]C[6]H)(OC)(O)	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C(C[6]C[6]N[6]H)(OC)(O)	109.6240	0.000	1	109.6240	0.000	1	109.6240	0.000	1	111.5777	3.933	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CCH)(H)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6,6a]CH)(H)2	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6,6a]CH)(H)2{1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	110.3280	0.000	1	110.3280	0.000	1	110.3280	0.000	1	111.1880	5.285	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NCH)(O)	113.7930	0.000	1	113.7930	0.000	1	111.6180	9.461	2	111.1880	5.285	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NC[5]H)(O)	109.4430	0.000	1	109.4430	0.000	1	111.6180	9.461	2	111.1880	5.285	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:1:1:	4:4:3:	N[6]-3:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](N[6]N[6,6]C)(C[6]N[6]HH)(CCC)(H)	C[6](N[6]C[6,6]S)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CH3)(CHH)	C[6](N[6]N[6,6]C)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<4>}	C[6](N[6]C[6,6]S)(C[6]N[6]CH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	112.4630	0.305	2	112.4630	0.093	2	112.4630	0.093	2	112.4630	0.093	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:2:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(OH)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(CCH)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(OH)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHN)(H)	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	109.0220	0.000	1	109.0220	0.000	1	109.6875	0.886	2	111.5020	4.672	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	110.3530	0.000	1	110.3530	0.000	1	109.6875	0.886	2	111.5020	4.672	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:3:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){5|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){5|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.4093	2.049	4	112.4093	4.199	4	112.4093	4.199	4	111.5020	4.672	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CCH)(H)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]CH)(C[6]O[6]O)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CCH)(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]CH)(C[6]O[6]O)(H){1|H<1>,1|N<3>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	111.0500	0.000	1	111.0500	0.000	1	111.0500	0.000	1	110.4057	0.342	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H)	C[6](C[5a]C[5a]O[5a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6,6a]CH)(N[6]C[6]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	110.0835	0.247	2	110.0835	0.061	2	110.0835	0.061	2	110.4057	0.342	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:4:2:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6a]CH)(CH3)(OH)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	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>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	109.6490	1.254	3	109.6490	1.572	3	109.6490	1.572	3	109.8038	1.143	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	3:4:4:2:	4:2:1:	C[6]-3:C[6]-4:C-3:F-1:	C[6]-3:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F)	C[6](C[6]C[6a]C[6])(C[6]C[6]CF)(CH3)(OH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F){1|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[6]CF)(CH3)(OH){1|H<1>,4|C<3>}	C(C[6]C[6]2F)(OC)(O)	110.2680	0.000	1	110.2680	0.000	1	110.2680	0.000	1	109.8038	1.143	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:1:1:	4:2:1:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H)	C[6](C[6]N[6,6]CH)(O[6]C[6,6])(H)2	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H){1|O<1>,2|C<3>,2|C<4>}	C[6](C[6]N[6,6]CH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]N[6,6]C[6]H)(OC)(O)	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:1:1:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H)	C[6](C[6]N[5a,6]CH)(O[6]C[6])(H)2	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>}	C[6](C[6]N[5a,6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	112.4420	0.137	2	112.4420	0.019	2	112.4420	0.019	2	112.4420	0.019	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:1:1:	4:4:3:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H)	C[6](C[6]N[6]CH)(O[6]C[6,6])(H)2	C(C[6]C[6]N[6]H)(CH3)(CHH)	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H){1|H<1>,2|C<4>}	C[6](C[6]N[6]CH)(O[6]C[6,6])(H)2{1|H<1>,1|S<4>,2|C<4>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:2:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.5860	0.000	1	109.5860	0.000	1	109.5860	0.000	1	109.5860	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:3:1:	4:3:3:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:C-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H){1|O<2>,3|C<3>}	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	110.6885	0.045	2	110.6885	0.002	2	110.6885	0.002	2	110.6885	0.002	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:4:1:	4:3:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CH)(CCH)(H)	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H)	C(C[6]C[5a,6]C[6]H)(CC[6a]H)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CH)(CCH)(H){1|C<4>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H){2|C<3>,2|H<1>}	C(C[6]C[5a,6]C[6]H)(CC[6a]H)(H)	111.3610	1.375	2	111.3610	1.890	2	111.3610	1.890	2	111.3610	1.890	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:2:4:4:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:N-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(CH3)2	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CH)(O[6]C[6])(CH3)2{1|O<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(NCH)(O)	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	3:4:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	110.0995	1.346	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	3:4:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	N[5]-3:C[6]-4:O-1:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)2	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H){3|C<3>,3|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	109.2790	0.000	1	109.2790	0.000	1	109.2790	0.000	1	110.0995	1.346	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	C[6](C[6]C[5a,6]CH)(C[6]C[6]O)(H)2{3|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[5a,6]CH)(N[6]C[6]C)(H)2	C(C[6]C[5a,6]C[6]H)(CHH)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H){1|N<3>,2|C<3>,2|C<4>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	108.0640	0.000	1	108.0640	0.000	1	109.0955	2.128	2	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	C(C[6]C[5a,6]C[6]H)(CHH)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	110.1270	0.000	1	110.1270	0.000	1	109.0955	2.128	2	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(H)2	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(H)2{2|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	111.9020	0.000	1	111.9020	0.000	1	111.9020	0.000	1	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(H)2	C(C[6]C[6,6a]C[6]H)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCH)(H)	111.2030	0.000	1	111.2030	0.000	1	110.0825	2.511	2	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(H)2	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	108.9620	0.000	1	108.9620	0.000	1	110.0825	2.511	2	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[5]C[6])(C[6]N[6]HH)(CCH)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CCC)(H)	107.0745	0.432	2	107.0745	0.187	2	107.0745	0.187	2	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]N[5a,6]CH)(N[6]C[6]C)(H)2	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>}	C[6](C[6]N[5a,6]CH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	111.1000	0.000	1	111.1000	0.000	1	111.1000	0.000	1	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:3:1:	N[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(H)2	C(C[6]N[6,6a]C[6]H)(CHH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C(C[6]N[6,6a]C[6]H)(CHH)(H)	111.4980	0.000	1	111.4980	0.000	1	111.4980	0.000	1	109.6672	3.708	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:4:1:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]O[6]C)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,4|C<4>}	C[6](C[6]C[6,6]CH)(C[6]O[6]C)(H)2{1|C<3>,1|C<4>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	112.5750	0.000	1	112.5750	0.000	1	112.5750	0.000	1	112.5750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:4:3:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCC)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	109.6510	0.000	1	109.6510	0.000	1	109.6510	0.000	1	111.3100	5.505	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:1:1:	4:4:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCC)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9690	0.000	1	112.9690	0.000	1	112.9690	0.000	1	111.3100	5.505	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]C)(OH)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]C)(OH)(H){1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	112.8015	2.659	2	112.8015	7.073	2	112.8015	7.073	2	112.8015	7.073	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:2:1:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:N[6]-2:H-1:	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)	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H)	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>}	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H){3|H<1>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	109.4580	0.000	1	109.4580	0.000	1	109.4580	0.000	1	109.4580	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:2:4:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(CF3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(CF3){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:F-1:	C[6]-4:N[6]-3:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F)	C[6](C[6]C[6,6a]CF)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]F)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F){1|H<1>,6|C<3>}	C[6](C[6]C[6,6a]CF)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	C(C[6]C[6,6a]C[6]F)(OH)(O)	107.4080	0.000	1	107.4080	0.000	1	107.4080	0.000	1	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]O[6]C)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]O[6]C)(H){2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	108.6985	1.828	2	108.6985	3.341	2	108.6985	3.341	2	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]C)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]C)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	109.4007	2.185	3	109.4007	4.773	3	110.2515	3.278	6	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	111.1023	1.119	3	111.1023	1.251	3	110.2515	3.278	6	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	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)	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6]C)(H)	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>}	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6]C)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	109.9313	0.761	3	109.9313	0.580	3	109.9313	0.580	3	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C[5a]-3:H-1:	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)	C[6](C[6]N[5a,6]CH)(N[6]C[6a]C[6])(C[5a]C[5a]2)(H)	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>}	C[6](C[6]N[5a,6]CH)(N[6]C[6a]C[6])(C[5a]C[5a]2)(H){1|O<1>,1|S<2>,2|H<1>,5|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C[6a]-3:H-1:	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)	C[6](C[6]N[5a,6]CH)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H)	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>}	C[6](C[6]N[5a,6]CH)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	108.4695	1.238	2	108.4695	1.533	2	108.4695	1.533	2	109.4995	2.440	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	C(C[6]C[6,6a]C[6]H)(NCH)(O)	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:3:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	112.5415	0.889	2	112.5415	0.790	2	112.5415	0.790	2	112.5415	0.790	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:3:4:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:C-4:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]O[6]O)(CCHH){2|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	110.1377	2.444	3	110.1377	5.973	3	110.1377	5.973	3	110.1377	5.973	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	3:4:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]Si)(CSiHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CSiH)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]C)(H){1|Si<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]Si)(CSiHH)(H){3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CSiH)	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6]O[6]O)(CCHH)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]C[5a,6]CH)(C[6]O[6]O)(CCHH)(H){2|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	110.5310	0.000	1	113.5645	18.404	2	112.4170	7.926	4	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	116.5980	0.000	1	113.5645	18.404	2	112.4170	7.926	4	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){2|H<1>,6|C<3>}	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	111.2695	0.327	2	111.2695	0.107	2	112.4170	7.926	4	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]CN)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]CN)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	107.3590	0.000	1	107.3590	0.000	1	107.8635	0.509	2	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]CN)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]CN)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	108.3680	0.000	1	108.3680	0.000	1	107.8635	0.509	2	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CCHO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CCHO)(H){1|O<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	112.2895	0.022	2	112.2895	0.000	2	110.9713	5.213	3	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H)	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CF3)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CH)(N[6]C[6]C)(CF3)(H){1|O<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	108.3350	0.000	1	108.3350	0.000	1	110.9713	5.213	3	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	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)	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	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>}	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	111.1327	6.612	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	108.6830	0.000	1	110.5567	5.188	3	110.5567	5.188	3	110.5567	5.188	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){3|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	113.0920	0.000	1	110.5567	5.188	3	110.5567	5.188	3	110.5567	5.188	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	109.8950	0.000	1	110.5567	5.188	3	110.5567	5.188	3	110.5567	5.188	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:3:4:4:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]N[6]CH)(CH3)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(C[6]N[6]CH)(CH3){1|S<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	114.7230	0.000	1	114.7230	0.000	1	114.7230	0.000	1	114.7230	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	3:4:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CBH)	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CC[6a]C)(H){3|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CBH)	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	C[6](C[6,6]C[6]2S[6])(C[6]C[5a,6]CH)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6]2S[6])(C[6]C[5a,6]CH)(H)2{1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	108.0140	0.600	2	108.0140	0.360	2	108.0140	0.360	2	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]CH)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H){1|C<2>,1|H<1>,2|C<3>,2|N<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[5a,6]CH)(H)2{1|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	112.4420	0.000	1	112.4420	0.000	1	111.9543	0.430	3	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	112.2120	0.000	1	112.2120	0.000	1	111.9543	0.430	3	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6]O[6]HO)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	C[6](C[6]C[5a,6]CH)(C[6]O[6]HO)(H)2{2|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	111.2090	0.000	1	111.2090	0.000	1	111.9543	0.430	3	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2	C(C[6]C[6,6]C[6]H)(NC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|N<2>}	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2{2|C<3>}	C(C[6]C[6,6]C[6]H)(NC)(O)	113.2850	0.000	1	113.2850	0.000	1	113.2850	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6]N[5,6]CH)(H)2	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]N[5,6]CH)(H)2{3|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	113.5690	0.000	1	113.5690	0.000	1	113.5690	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6]C[6,6]HH)(C[6]C[6]ClC)(H)2	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>}	C[6](C[6]C[6,6]HH)(C[6]C[6]ClC)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6]2Cl)(OC)(O)	110.2020	0.000	1	110.2020	0.000	1	109.6890	0.526	2	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:Cl-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6]C[6,6a]HH)(C[6]C[6]ClC)(H)2	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>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]ClC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2Cl)(OC[3x6])(O)	109.1760	0.000	1	109.1760	0.000	1	109.6890	0.526	2	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHN)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHN)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(H)2{3|C<3>}	C(C[6]C[6]2H)(NC)(H)	114.0700	0.000	1	114.0700	0.000	1	114.0700	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.6195	1.435	2	112.3520	1.244	3	112.3520	1.244	3	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	111.8170	0.000	1	112.3520	1.244	3	112.3520	1.244	3	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[4,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[4,6]CH)(C[6]C[6]ClC)(H)2	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,3|C<4>}	C[6](C[6]N[4,6]CH)(C[6]C[6]ClC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]N[4,6]C[6]H)(OC)(O)	114.1850	0.000	1	114.1850	0.000	1	114.1850	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]N[5,6]CH)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]N[5,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]N[5,6]C[6]H)(OC)(O)	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[5,6]CH)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[5,6]CH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]N[5,6]C[6]H)(OC)(O)	111.6750	0.000	1	111.6750	0.000	1	111.6750	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]N[5,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]N[5,6]C[6]H)(OC)(O)	109.0130	0.000	1	109.0130	0.000	1	112.0572	5.761	4	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[5,6]CH)(C[6]C[6]ClC)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,4|C<4>}	C[6](C[6]N[5,6]CH)(C[6]C[6]ClC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]N[5,6]C[6]H)(OC)(O)	114.8410	0.000	1	114.8410	0.000	1	112.0572	5.761	4	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|O<1>,3|C<4>,3|H<1>}	C[6](C[6]N[5,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|I<1>}	C(C[6]N[5,6]C[6]H)(OC)(O)	112.1875	0.483	2	112.1875	0.233	2	112.0572	5.761	4	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[6]N[6,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]N[6,6]C[6]H)(OC)(O)	114.7560	0.000	1	114.7560	0.000	1	114.7560	0.000	1	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	109.8477	3.802	3	109.8477	14.452	3	109.3395	7.108	6	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]HO)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	110.5710	0.000	1	110.5710	0.000	1	109.3395	7.108	6	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[5a]C[6]H)(C[6]N[6]CH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	108.4850	0.000	1	108.4850	0.000	1	109.3395	7.108	6	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CO)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6]CO)(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	107.4380	0.000	1	107.4380	0.000	1	109.3395	7.108	6	111.3607	5.869	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:2:4:	P[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:P-2:C-4:	C[6](P[6]C[6a]C[6])(C[6]C[6]HH)(CCP)(H)	C[6](C[6]C[6]HH)(C[6]P[6]CH)(H)2	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	C[6](P[6]C[6a]C[6])(C[6]C[6]HH)(CCP)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HH)(C[6]P[6]CH)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	109.3050	0.233	2	109.3050	0.054	2	109.3050	0.054	2	109.3050	0.054	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[5a,6]C[6]H)(CHH)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	114.7560	0.000	1	114.7560	0.000	1	114.7560	0.000	1	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2	C(C[6]C[6,6]C[6]H)(NCH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	C[6](C[6]C[6,6]CH)(C[6]N[6]CO)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6,6]C[6]H)(NCH)(O)	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]CH)(H)2	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]CH)(H)2{3|C<4>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	109.7870	0.519	2	109.7870	0.269	2	109.7870	0.269	2	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(H)2	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(H)2{1|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-3:H-1:	N[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C[6](N[6]C[6,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](N[6]C[6,6]CH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NC[5]H)(O)	109.2000	0.000	1	109.2000	0.000	1	109.2000	0.000	1	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	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)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a,6]CH)(H)2	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>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a,6]CH)(H)2{1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	113.2580	1.496	2	113.2030	1.128	3	113.2030	1.128	3	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	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)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a,6]CH)(H)2	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>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a,6]CH)(H)2{1|C<3>,1|N<2>,1|O<2>,4|C<4>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	113.0930	0.000	1	113.2030	1.128	3	113.2030	1.128	3	111.7611	5.056	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	113.9870	0.000	1	113.9870	0.000	1	111.5755	2.947	4	111.5755	2.947	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(COO)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,3|C<4>}	C(C[6]C[6]2H)(CCH)(COO)	111.6000	0.000	1	111.6000	0.000	1	111.5755	2.947	4	111.5755	2.947	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:3:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	110.3575	0.240	2	110.3575	0.057	2	111.5755	2.947	4	111.5755	2.947	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:4:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6a]CH)(C[6]S[6]HH)(H)2	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H){1|S<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]S[6]HH)(H)2{2|C<3>,2|O<1>}	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	108.9755	0.078	2	108.9755	0.006	2	108.9755	0.006	2	108.9755	0.006	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	115.8770	0.000	1	115.8770	0.000	1	113.4735	11.554	2	111.9306	3.566	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCC)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<4>,2|C<3>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	111.0700	0.000	1	111.0700	0.000	1	113.4735	11.554	2	111.9306	3.566	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CCH)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,3|C<4>}	C(C[6]C[6]2H)(CCHH)(CCH)	111.7424	0.984	5	111.7424	0.969	5	111.4163	1.413	6	111.9306	3.566	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:1:1:	4:4:3:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<4>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	109.7860	0.000	1	109.7860	0.000	1	111.4163	1.413	6	111.9306	3.566	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6,6a]HO)(C[6]N[6]CH)(OH)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]N[6]CH)(OH)(H){3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.2200	0.000	1	112.2200	0.000	1	112.2200	0.000	1	112.2200	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(OC)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	108.0780	0.000	1	108.0780	0.000	1	108.0780	0.000	1	109.8180	6.055	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:1:	4:3:1:	N[5,6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](N[5,6]C[5,6]N[5])(C[6]C[5,6]HO)(CCH)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[5,6]CH)(OC)(H)	C(C[6]N[5,6]C[6]H)(CHH)(H)	C[6](N[5,6]C[5,6]N[5])(C[6]C[5,6]HO)(CCH)(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[5,6]CH)(OC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[6]N[5,6]C[6]H)(CHH)(H)	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	109.8180	6.055	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:1:	4:4:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6a]C[6]H)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(OH)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(CH3)(O)	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:2:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(OC)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(OC)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:2:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-2:C-2:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH)(CN)2	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(H){1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH)(CN)2{1|S<4>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	110.9540	2.959	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:2:	4:3:1:	N[6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-2:C-2:	C[6]-4:C-3:H-1:	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(CN)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H){1|H<1>,5|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(CN)2{1|N<3>,1|O<1>,5|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	108.9800	0.000	1	110.5555	4.964	2	110.5555	4.964	2	110.9540	2.959	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:2:2:	4:3:1:	N[6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-2:C-2:	C[6]-4:C-3:H-1:	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(CN)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H){6|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(CN)2{1|N<3>,1|O<1>,5|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	112.1310	0.000	1	110.5555	4.964	2	110.5555	4.964	2	110.9540	2.959	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	110.3430	0.000	1	110.3430	0.000	1	110.8585	0.531	2	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	111.3740	0.000	1	111.3740	0.000	1	110.8585	0.531	2	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]CH)(C[6a]C[6a]2)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,6|C<3>}	C[6](C[5,6]C[5]2C[6])(C[6]C[5a,6]CH)(C[6a]C[6a]2)(H){1|N<3>,2|O<1>,3|H<1>,6|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	111.1963	2.154	3	111.1963	4.640	3	111.1963	4.640	3	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H){1|H<1>,7|C<3>}	C[6](C[5,6]C[5]2C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H){2|H<1>,3|O<1>,6|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	106.6220	0.000	1	106.6220	0.000	1	106.6220	0.000	1	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:2:1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.9240	1.273	2	110.9240	1.620	2	110.9240	1.620	2	110.6292	3.789	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H)	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[3,6]C[3,6]N[3]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H){1|S<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	115.1960	0.000	1	115.1960	0.000	1	115.1960	0.000	1	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,5|H<1>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	108.3130	0.000	1	108.3130	0.000	1	108.3130	0.000	1	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCH)(H)	C[6](C[6]C[5a]O[6]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCH)(H){1|O<2>,2|H<1>,5|C<3>}	C[6](C[6]C[5a]O[6]H)(C[6]C[6,6a]CH)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	110.0060	2.915	2	110.0060	8.495	2	110.0060	8.495	2	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	107.8100	0.000	1	107.8100	0.000	1	107.8100	0.000	1	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCH)(H)	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H){3|C<3>,3|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCH)(H){3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCC)(H)	109.9975	0.153	2	109.9975	0.024	2	109.4620	0.872	3	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCS)(H)	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H){3|C<3>,3|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]CH)(NCS)(H){3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCC)(H)	108.3910	0.000	1	108.3910	0.000	1	109.4620	0.872	3	109.9646	6.534	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:3:3:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	118.0790	0.000	1	118.0790	0.000	1	118.0790	0.000	1	118.0790	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	3:4:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:P-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(PC[6a]2O)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(PC[6a]2O)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	110.3630	0.000	1	110.3630	0.000	1	110.3630	0.000	1	110.6265	0.139	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	110.8900	0.000	1	110.8900	0.000	1	110.8900	0.000	1	110.6265	0.139	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CCH)(H){1|C<4>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(CCH)(H)	111.4775	3.072	2	111.4775	9.440	2	111.4775	9.440	2	111.1000	2.504	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	S[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCH)(H)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	C(C[6]C[6,6a]C[6]H)(CCC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	C(C[6]C[6,6a]C[6]H)(CCC)(H)	110.8483	0.226	3	110.8483	0.051	3	110.8483	0.051	3	111.1000	2.504	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:1:	4:4:1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	109.5520	0.000	1	109.5520	0.000	1	109.5520	0.000	1	109.5520	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:2:	4:2:1:	N[4,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C[6]-4:O-2:O-1:	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H)	C[6](C[6]N[4,6]CH)(C[6]S[6]HH)(CH3)(NN)	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H){1|C<4>,1|O<1>,1|S<4>,3|H<1>}	C[6](C[6]N[4,6]CH)(C[6]S[6]HH)(CH3)(NN){1|C<3>,1|C<4>,2|O<1>}	C(C[6]N[4,6]C[6]H)(OC)(O)	111.0720	0.611	3	111.0720	0.374	3	111.0720	0.374	3	111.0720	0.374	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:2:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CH3)(NN)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CH3)(NN){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	112.7380	0.000	1	112.7380	0.000	1	112.8540	0.027	2	112.8540	0.027	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:1:	4:4:4:2:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CH3)(NN)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CH3)(NN){2|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	112.9700	0.000	1	112.9700	0.000	1	112.8540	0.027	2	112.8540	0.027	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	3:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]CO)(H)2	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]CO)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]O)(OC)(O)	108.0875	1.696	2	108.0875	2.878	2	108.0875	2.878	2	108.0875	2.878	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:3:2:1:	4:4:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(OH)	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(OH)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(OH){2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CO)(C[6]C[6]H)(OH)(H){1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]O)(CH3)(O)	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH){1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H){1|N<3>,2|C<3>}	C(C[6]C[6,6a]C[6]O)(OC)(O)	108.3755	1.576	4	108.3755	2.483	4	108.3755	2.483	4	108.2328	1.964	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH)	C[6](C[6]C[6,6a]CO)(C[6a]C[6a]2)(C[6]C[6]N)(H)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH){1|H<1>,1|N<3>,5|C<3>}	C[6](C[6]C[6,6a]CO)(C[6a]C[6a]2)(C[6]C[6]N)(H){1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]O)(OC)(O)	107.6620	0.000	1	107.6620	0.000	1	107.6620	0.000	1	108.2328	1.964	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(H)2{1|O<1>,4|C<3>}	C(C[6]C[6]2O)(OC)(O)	113.2050	0.000	1	113.2050	0.000	1	113.2050	0.000	1	112.3647	7.531	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CS)(H)2	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CS)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2S)(OC)(O)	116.3430	0.000	1	116.3430	0.000	1	116.3430	0.000	1	112.3647	7.531	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:Se-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC)	C[6](C[6]C[6,6a]HH)(C[6]C[6]SeC)(H)2	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]SeC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2Se)(OC[3x6])(O)	113.1120	0.161	2	113.1120	0.026	2	113.1120	0.026	2	112.3647	7.531	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:1:1:	4:2:1:	N[5a,6]-3:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	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)	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]CO)(H)2	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>}	C[6](C[6,6]C[3x6]C[6]C)(C[6]N[5a,6]CO)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6]N[5a,6]C[6]O)(OC)(O)	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	112.3647	7.531	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[6]CO)(H)2	C(C[6]C[6]N[6]O)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH){1|O<1>,2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]N[6]CO)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]N[6]O)(OC)(O)	109.3630	0.000	1	109.3630	0.000	1	109.3630	0.000	1	112.3647	7.531	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HO)(OH)(H)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[6](C[6]C[6,6a]CO)(C[6]C[6]HO)(OH)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]O)(OC)(O)	106.2850	0.000	1	106.2850	0.000	1	106.2850	0.000	1	106.2850	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:4:4:	4:3:1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(OH)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)2	C(C[6]C[6,6a]C[6]O)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(OH){3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)2{1|N<2>,2|C<3>}	C(C[6]C[6,6a]C[6]O)(CCH)(H)	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	111.1943	0.193	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:2:	4:4:4:4:	4:3:1:	C[6]-3:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCH)(OH)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)2	C(C[6]C[6]2O)(CHH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCH)(OH){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)2{1|O<1>,2|C<3>}	C(C[6]C[6]2O)(CHH)(H)	111.3925	0.388	2	111.3925	0.151	2	111.3925	0.151	2	111.1943	0.193	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	2:4:1:1:	4:3:3:	C[6]-3:C[6]-4:C-3:C-3:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO)	C[6](O[6]C[6,6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCO)(CHH)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(CCO)(CHH)	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	2:4:1:1:	4:4:1:	C[6]-3:C[6]-4:C-3:C-3:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO)	C[6](O[6]C[6,6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(CH3)(O)	108.0280	0.000	1	108.0280	0.000	1	108.0280	0.000	1	108.0280	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	3:3:4:1:	4:3:1:	C[6,6a]-3:C[6]-4:C[6]-3:C-3:	C[6,6a]-3:C[6,6a]-3:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]2H)(C[6]C[6]O)(CN[5]O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]C[6]C)(H)	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]2H)(C[6]C[6]O)(CN[5]O){1|C<4>,2|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]C[6]C)(H){1|C<4>,1|O<2>,2|H<1>,7|C<3>}	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	3:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.0795	3.912	2	109.0795	15.307	2	109.0795	15.307	2	109.4948	6.376	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	3:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CC)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2{1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CC)(H)2{1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	109.9100	1.769	2	109.9100	3.130	2	109.9100	3.130	2	109.4948	6.376	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	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[6](C[6]C[5,6]CC)(C[6]C[6]H)(H)2	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[6](C[6]C[5,6]CC)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	108.0145	2.924	2	108.0145	8.549	2	108.0145	8.549	2	108.7065	3.684	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[5a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO)	C[6](C[6]C[5a]C[6]C)(N[6]C[6]C)(H)2	C(C[6]C[5a]C[6]2)(OC)(O)	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5a]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[5a]C[6]2)(OC)(O)	108.8570	0.000	1	108.8570	0.000	1	108.8570	0.000	1	108.7065	3.684	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	109.9400	0.000	1	109.9400	0.000	1	109.9400	0.000	1	108.7065	3.684	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2{2|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	107.5995	1.370	4	107.7677	1.481	6	107.7677	1.481	6	107.7677	1.481	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:3:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2{2|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	108.1040	1.198	2	107.7677	1.481	6	107.7677	1.481	6	107.7677	1.481	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:4:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2	C[6](C[6]C[6,6a]CC)(N[6]C[6]S)(CCHH)(H)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2{1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6](C[6]C[6,6a]CC)(N[6]C[6]S)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	108.4150	4.096	2	108.4150	16.774	2	108.4150	16.774	2	108.4150	16.774	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:3:4:3:	4:2:1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(CH3)(CCH)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(CH3)(CCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:1:1:	C[6a]-3:C[6]-4:N[6]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]N[6]C)(CHO)	C[6](C[6]C[6a]N[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]N[6])(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]N[6]C)(CHO){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,4|C<3>}	C(C[6]C[6a]C[6]N[6])(H)(O)	104.2980	0.000	1	104.2980	0.000	1	104.2980	0.000	1	104.2980	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	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[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2	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[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	109.2565	1.725	4	109.2565	2.976	4	109.1707	2.662	6	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	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[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2	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[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	108.9990	2.072	2	108.9990	4.292	2	109.1707	2.662	6	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CC)(H)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]CC)(H)2{1|H<1>,2|C<4>,3|C<3>}	C(C[6]C[5a,6]C[6]C)(OC)(O)	107.2180	2.657	2	107.2180	7.061	2	107.2180	7.061	2	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CC)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2{1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CC)(H)2{1|C<4>,4|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	109.3203	0.967	4	109.3203	0.934	4	109.3203	0.934	4	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:N-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO)	C[6](C[6]C[6,6a]CN)(C[6]N[6]CC)(H)2	C(C[6]C[6,6a]C[6]N)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]C[6,6a]CN)(C[6]N[6]CC)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]N)(OC)(O)	108.4390	0.403	3	108.4390	0.163	3	108.4390	0.163	3	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)2(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2{1|C<3>,4|C<4>}	C[6](C[6]C[6]CC)2(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.7220	3.636	2	110.7220	13.220	2	109.3397	2.869	8	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CC)(H)2{5|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.7505	0.162	2	108.7505	0.026	2	109.3397	2.869	8	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(H)2{1|N<2>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.9433	0.750	4	108.9433	0.563	4	109.3397	2.869	8	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	110.3260	0.000	1	110.3260	0.000	1	110.3260	0.000	1	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6]-4:N[6]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO)	C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6a]C[6]N[6])(OC)(O)	111.6350	0.697	2	111.6350	0.486	2	111.6350	0.486	2	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]CC)(H)2{1|H<1>,4|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	110.9608	0.826	4	110.9608	0.681	4	110.9608	0.681	4	109.4738	2.731	30	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:S-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CNS)(NCN)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CN)(H)2	C(C[6]C[6]2N)(NC[6a]H)(S)	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]C[6,6a]HH)(C[6]C[6]CN)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2N)(NC[6a]H)(S)	113.0750	0.000	1	113.0750	0.000	1	113.0750	0.000	1	113.0750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:2:1:	4:2:1:	C[6,6]-3:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2{1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H){2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.2925	0.762	2	107.2925	0.580	2	107.2925	0.580	2	107.2925	0.580	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:3:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(C[6]C[6]H)(CCH)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6a]C[6]2)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(C[6]C[6]H)(CCH){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(OH)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6a]C[6]2)(CCH)(H)	110.7090	0.000	1	110.7090	0.000	1	110.7090	0.000	1	110.7090	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	3:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO){3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	106.6450	0.000	1	106.6450	0.000	1	106.6450	0.000	1	106.6450	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	3:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]O)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|O<1>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[5a,6]CC)(C[6]C[6]C)(H)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO){4|C<3>}	C[6](C[6]C[5a,6]CC)(C[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[5a,6]C[6]C)(OC)(O)	109.7700	0.000	1	109.7700	0.000	1	109.7700	0.000	1	109.7868	3.537	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	110.1070	0.000	1	111.4235	3.466	2	109.7910	4.716	4	109.7868	3.537	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	112.7400	0.000	1	111.4235	3.466	2	109.7910	4.716	4	109.7868	3.537	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	108.1585	0.149	2	108.1585	0.022	2	109.7910	4.716	4	109.7868	3.537	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:3:1:1:	4:4:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]N)(H)2	C(C[6]C[6a]C[6]2)(CH3)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]N)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(CH3)(O)	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:1:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(O)2	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	109.8647	2.345	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:1:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6a]C[6]2)(H)(O)	109.6005	2.067	2	109.6005	4.272	2	109.6005	4.272	2	109.8647	2.345	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	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[6](C[6]C[5,6]CC)(C[6]C[6,6]HH)(H)2	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[6](C[6]C[5,6]CC)(C[6]C[6,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[6]C[5,6]C[6]C)(OC)(O)	107.2990	0.000	1	107.2990	0.000	1	107.2990	0.000	1	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-2:H-1:	C[6](C[6,6]C[4,4,6,6]C[6,6])(C[6]C[6]HH)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(HC)(H)	C[6](C[6,6]C[4,4,6,6]C[6,6])(C[6]C[6]HH)(CH3)(CHH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>}	C(C[6]C[6,6]C[6]C)(HC)(H)	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[3,6]HH)(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[3,6]HH)(C[6]C[6,6]CC)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]C)(OH)(O)	104.7660	0.000	1	104.7660	0.000	1	105.6767	0.784	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	105.1590	0.000	1	105.9465	1.240	2	105.6767	0.784	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.7340	0.000	1	105.9465	1.240	2	105.6767	0.784	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO){1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.0480	0.000	1	106.0480	0.000	1	105.6767	0.784	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	105.2953	0.538	3	106.6646	4.551	5	105.1519	6.975	8	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	108.7185	1.887	2	106.6646	4.551	5	105.1519	6.975	8	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	102.6307	0.236	3	102.6307	0.056	3	105.1519	6.975	8	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){1|I<1>,2|C<4>,2|H<1>}	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	108.2790	0.688	4	107.5080	1.172	7	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	106.4800	0.183	3	107.5080	1.172	7	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	107.0280	0.000	1	107.0280	0.000	1	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2C)(OC)(O)	108.4220	0.000	1	108.4220	0.000	1	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO){1|Fe<10>,4|C<4>}	C[6](C[6]C[5,6]CC)(C[6]C[6]CC)(H)2{1|Fe<10>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	108.6720	0.000	1	108.6720	0.000	1	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.0045	0.687	2	108.0045	0.471	2	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.2750	0.677	5	109.2750	0.459	5	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.6740	0.000	1	109.6740	0.000	1	108.2631	1.311	18	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6a]C[6]2)(OH)(O)	107.7010	1.855	2	107.7010	3.443	2	108.1603	2.406	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO){3|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,1|O<2>,3|C<3>}	C(C[6]C[6a]C[6]2)(OC)(O)	109.8300	0.000	1	109.8300	0.000	1	108.1603	2.406	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(H)2{3|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	107.4090	0.000	1	107.4090	0.000	1	108.1603	2.406	4	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:1:	N[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6a]CN)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO){1|N<3>,3|C<3>}	C[6](C[6]C[6,6a]CN)(C[6]N[6]CC)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	112.5753	1.301	3	112.5753	1.694	3	112.5753	1.694	3	107.7560	6.584	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:2:2:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(OFe)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(OFe)2	110.1862	0.659	6	110.1862	0.435	6	110.1862	0.435	6	110.1862	0.435	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[5a,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CCH)	C[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[5a,6]C[6]C)(CHH)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CCH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[5a,6]C[6]C)(CHH)(H)	107.8065	0.740	2	107.8065	0.548	2	107.8065	0.548	2	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CH3)(CCH)	C[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]CC)(H)2	C(C[6]C[6,6a]C[6]C)(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CH3)(CCH){1|N<3>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]CC)(H)2{5|C<3>}	C(C[6]C[6,6a]C[6]C)(CHH)(H)	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	109.8558	1.998	4	109.6527	7.541	13	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	106.8180	0.000	1	109.6527	7.541	13	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.9055	3.158	8	109.6527	7.541	13	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	110.6040	2.550	2	109.7320	5.478	5	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	109.8210	3.190	2	109.7320	5.478	5	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(CCH){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	107.8100	0.000	1	109.7320	5.478	5	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	108.6500	0.000	1	108.6500	0.000	1	109.6208	6.301	19	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(NCH)(O)	108.8095	0.588	2	108.8095	0.345	2	108.8095	0.345	2	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(CCH)	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2	C(C[6]C[6a]C[6]2)(CHH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(CCH){1|N<3>,3|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|C<2>,2|C<3>}	C(C[6]C[6a]C[6]2)(CHH)(H)	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	108.8720	0.000	1	108.8720	0.000	1	108.8720	0.000	1	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(NHH)(O)	107.7625	4.295	4	108.3263	11.140	16	108.3263	11.140	16	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(NHH)(O)	107.0725	2.879	2	108.3263	11.140	16	108.3263	11.140	16	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(NHH)(O)	110.8310	0.985	4	108.3263	11.140	16	108.3263	11.140	16	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(NHH)(O)	107.4503	3.646	6	108.3263	11.140	16	108.3263	11.140	16	109.0189	7.758	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6a]C[6]2)(CH3)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CC)(H)2{3|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(CH3)(O)	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	109.9823	28.829	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:1:1:	4:4:1:	N[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	C[6](C[6]N[6a]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]N[6a]C[6]2)(CH3)(O)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C[6](C[6]N[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]N[6a]C[6]2)(CH3)(O)	108.5245	6.701	2	108.5245	44.907	2	108.5245	44.907	2	109.9823	28.829	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:2:1:	4:1:1:	N[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](N[6]C[6,6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H)	C(C[6]C[6]N[6]C)(O)2	C[6](N[6]C[6,6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H){1|H<1>,2|C<3>}	C(C[6]C[6]N[6]C)(O)2	112.1950	1.318	2	112.1950	1.737	2	112.1950	1.737	2	112.1950	1.737	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	105.4500	0.000	1	105.4500	0.000	1	105.4500	0.000	1	105.4500	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6]-3:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.8165	0.527	2	108.8165	0.278	2	108.8165	0.278	2	108.8000	0.140	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:2:1:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(NN)(H)	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(NN)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	108.7670	0.000	1	108.7670	0.000	1	108.7670	0.000	1	108.8000	0.140	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:2:2:	4:3:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-2:C-2:	C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(CCH)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]N[6]H)(CN)2	C(C[6]C[6a]C[6]2)(CHH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(CCH){1|N<3>,3|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]N[6]H)(CN)2{1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C(C[6]C[6a]C[6]2)(CHH)(H)	107.0060	0.000	1	107.0060	0.000	1	107.0060	0.000	1	107.0060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:3:2:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO){3|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	108.5530	0.000	1	108.5530	0.000	1	108.5530	0.000	1	108.5530	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	3:4:4:3:	4:4:4:1:	4:2:1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(CH3)(H)	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6a]C[6]2)(OH)(O)	111.3355	1.453	2	111.3355	2.112	2	111.3355	2.112	2	111.3355	2.112	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:2:3:	4:2:2:1:	4:1:1:	C[6]-4:S[6]-2:S[6]-2:C-3:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO)	C[6](C[6]S[6]2C)(S[6]C[6])2(H)	C(C[6]C[6]S[6]2)(H)(O)	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO){3|C<4>,4|H<1>}	C[6](C[6]S[6]2C)(S[6]C[6])2(H){3|C<4>,4|H<1>}	C(C[6]C[6]S[6]2)(H)(O)	107.2005	0.503	2	107.2005	0.253	2	107.2005	0.253	2	107.2005	0.253	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:2:3:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:S-2:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]CS)(H)2	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]O[6]CS)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[6]C[6]O[6]S)(OC)(O)	109.5930	0.000	1	109.5930	0.000	1	109.5930	0.000	1	109.5930	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:2:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[5a]-3:O[6]-2:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H)	C[6](C[5a]C[5a]S[5a])(O[6]C[6,6a])(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H){1|S<2>,3|C<3>}	C[6](C[5a]C[5a]S[5a])(O[6]C[6,6a])(C[6]O[6]CH)(H){1|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:3:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]O[6]CH)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	114.1530	0.000	1	114.1530	0.000	1	114.1530	0.000	1	111.8990	2.278	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:3:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]O[6]CH)(H){2|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	110.6513	0.471	3	110.6513	0.222	3	110.6513	0.222	3	111.8990	2.278	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:3:4:1:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H){1|Cl<1>,1|H<1>,4|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	112.4370	0.000	1	112.6435	0.085	2	112.6435	0.085	2	111.8990	2.278	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:3:4:1:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H){2|H<1>,4|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	112.8500	0.000	1	112.6435	0.085	2	112.6435	0.085	2	111.8990	2.278	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:3:4:4:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:C-4:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H)	C[6](N[6]N[5a,6]H)(C[6a]C[6a]2)(C[6]S[6]CH)(CH3)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H){1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]N[5a,6]H)(C[6a]C[6a]2)(C[6]S[6]CH)(CH3){1|N<2>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	116.0450	0.000	1	116.0450	0.000	1	116.0450	0.000	1	116.0450	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]CH)(H)2{1|H<1>,1|N<2>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	109.9130	0.000	1	109.9130	0.000	1	109.9130	0.000	1	112.0073	1.075	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.5175	0.037	2	112.5267	0.001	3	112.5267	0.001	3	112.0073	1.075	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.5450	0.000	1	112.5267	0.001	3	112.5267	0.001	3	112.0073	1.075	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	112.0073	1.075	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C[6](C[6]C[6a]C[6])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]O[6]CH)(H)2{4|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	112.4090	0.000	1	112.4090	0.000	1	112.4090	0.000	1	112.0073	1.075	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(O[6]B[6])(CCH)(H)	C[6](C[6,6]N[6,6]C[6])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6,6]HH)(O[6]B[6])(CCH)(H){1|C<3>,1|N<3>,2|C<4>}	C[6](C[6,6]N[6,6]C[6])(C[6]O[6]CH)(H)2{1|B<4>,1|H<1>,2|C<3>}	C(C[6]C[6]O[6]H)(CCH)(H)	111.8780	0.000	1	111.8780	0.000	1	111.8780	0.000	1	113.3607	2.484	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	113.1880	0.000	1	113.1880	0.000	1	113.1880	0.000	1	113.3607	2.484	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH)(H)	C[6](C[6]C[6,6]O)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6,6]O)(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	115.0160	0.000	1	115.0160	0.000	1	115.0160	0.000	1	113.3607	2.484	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:1:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H)	C[6](C[6,6]C[6,6]2)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6,6]C[6,6]2)(C[6]O[6]CH)(H)2{1|C<3>,4|C<4>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	114.2420	0.000	1	114.2420	0.000	1	114.2420	0.000	1	114.2420	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H)	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(O[6]C[6])(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	110.3955	0.112	2	110.3955	0.013	2	110.3955	0.013	2	110.3955	0.013	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:2:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	C[6](C[6]C[6,6]H)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(CH3)(CHH)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]O[6]CH)(OH)(H){2|C<4>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:3:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H){1|O<2>,3|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	111.5145	0.405	2	111.5145	0.164	2	111.5145	0.164	2	111.5145	0.164	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:4:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCCH)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCCH)(H){1|O<2>,3|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	113.1740	0.814	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:4:1:	4:2:1:	C[6]-4:S[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H)	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]S[6]CH)(CH3)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H){3|C<3>}	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]S[6]CH)(CH3)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]S[6]H)(OC)(O)	113.8120	0.000	1	113.8120	0.000	1	113.8120	0.000	1	113.1740	0.814	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:4:1:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]S[6]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	113.4510	0.000	1	113.4510	0.000	1	113.5815	0.034	2	113.5815	0.034	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	3:4:4:1:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|Cl<1>,1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H){1|Br<1>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	113.7120	0.000	1	113.7120	0.000	1	113.5815	0.034	2	113.5815	0.034	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:1:1:	4:3:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H)	C[6](C[6]O[6]CH)(O[6]C[6,6])(H)2	C(C[6]C[6]O[6]H)(CHH)(COO)	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H){1|H<1>,2|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CHH)(COO)	113.1910	2.023	3	113.1910	4.091	3	113.0892	3.061	5	113.0892	3.061	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:1:1:	4:3:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]O[6]H)(CHH)(COO)	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H){1|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CHH)(COO)	114.3480	0.000	1	112.9365	3.985	2	113.0892	3.061	5	113.0892	3.061	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:1:1:	4:3:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]O[6]H)(CHH)(COO)	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H){1|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(CHH)(COO)	111.5250	0.000	1	112.9365	3.985	2	113.0892	3.061	5	113.0892	3.061	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:3:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(OC)(O)	112.2050	0.000	1	112.2050	0.000	1	112.2050	0.000	1	112.2050	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:3:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(NCC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(NCC)(O)	110.6850	0.000	1	110.6850	0.000	1	110.6850	0.000	1	110.6850	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:2:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:F-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]FH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]FH)(O[6]C[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]O[6]CH)(C[6]C[6]H)(F)(H){1|C<3>,1|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	115.6505	0.804	2	115.6505	0.646	2	115.6505	0.646	2	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|O<1>,1|O<2>}	C[6](C[6]O[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|H<1>}	C(C[6]C[6]O[6]H)(CCH)(H)	113.8320	0.000	1	113.8320	0.000	1	113.8320	0.000	1	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H)	C[6](C[6]O[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]O[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|H<1>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	112.2840	0.000	1	112.2840	0.000	1	112.2840	0.000	1	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,1|S<4>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	114.3400	0.000	1	111.6134	2.793	5	111.6134	2.793	5	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H){1|S<4>,2|C<3>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	110.9317	0.791	4	111.6134	2.793	5	111.6134	2.793	5	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H)	C[6](C[6]O[6]CH)(N[6]C[6]C)(H)2	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]O[6]CH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(NCH)(O)	109.9890	0.000	1	109.9890	0.000	1	109.9890	0.000	1	112.5473	4.856	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]C[6]H)(OH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]O[6]CH)(C[6]C[6]H)(OH)(H){1|C<3>,1|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:2:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H)	C[6](C[6]O[6]CH)(C[6]C[6]H)(OC)(H)	C(C[6]C[6]O[6]H)(CHHO)(CCH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H){1|C<3>,3|H<1>}	C[6](C[6]O[6]CH)(C[6]C[6]H)(OC)(H){2|C<4>}	C(C[6]C[6]O[6]H)(CHHO)(CCH)	116.0780	0.000	1	116.0780	0.000	1	116.0780	0.000	1	116.0780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:3:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:4:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]O[6]CH)(H){2|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	111.0670	0.000	1	111.0670	0.000	1	111.0670	0.000	1	111.0670	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H)	C[6](C[6]O[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]O[6]CH)(C[6]C[6]H)(CH3)(H){1|C<4>,1|H<1>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:3:4:1:	4:3:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCC)(H)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]O[6]CH)(H)	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCC)(H){1|H<1>,5|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]O[6]CH)(H){3|H<1>,5|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	114.2800	0.000	1	114.2800	0.000	1	114.2800	0.000	1	114.2800	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2{1|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	111.9370	0.000	1	111.9370	0.000	1	111.9370	0.000	1	112.3730	5.786	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	112.5800	3.376	3	112.5800	11.395	3	112.4820	7.635	4	112.3730	5.786	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C[6](C[6]C[6a]C[6]O)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]C[6]O)(C[6]O[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	112.1880	0.000	1	112.1880	0.000	1	112.4820	7.635	4	112.3730	5.786	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6a]O[6]H)(C[6]N[6]CH)(H)2{3|C<3>}	C(C[6]C[6]N[6]H)(CHH)(H)	112.3590	0.000	1	112.3590	0.000	1	112.3590	0.000	1	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H)	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H){1|N<3>,3|C<3>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]O[6]CH)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[6]C[6]O[6]H)(NHH)(O)	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|O<1>,2|C<4>}	C[6](C[6,6]C[5,6]C[6,6]C)(C[6]O[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCH)(H)	C[6](C[6]C[5,6]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]O[6]CH)(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	115.4580	0.000	1	115.4580	0.000	1	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHI)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CHI)(H)	113.1945	1.381	2	113.1945	1.907	2	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[6]H)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6]H)(H)	114.2680	0.000	2	114.2680	0.000	2	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,1|H<1>,1|I<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	107.5530	0.000	1	112.7815	11.775	6	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	115.5207	1.510	3	112.7815	11.775	6	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	111.2870	0.062	2	112.7815	11.775	6	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	112.3332	1.677	5	112.3332	2.812	5	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CHO)(H)	111.2260	0.000	1	111.2260	0.000	1	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHS)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CHS)(H)	111.3310	0.000	1	111.3310	0.000	1	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]SS)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|H<1>,2|C<4>,2|S<4>}	C[6](C[6]C[6]SS)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	115.1850	0.000	1	115.1850	0.000	1	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]N[6])(CCH)(H)	C[6](C[6]C[5,6]CC)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]N[6])(CCH)(H){1|C<4>,3|C<3>}	C[6](C[6]C[5,6]CC)(C[6]O[6]CH)(H)2{1|N<3>,2|C<3>}	C(C[6]C[6]O[6]H)(CHH)(H)	112.1350	0.000	1	112.1350	0.000	1	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C[6](C[6]O[6]CH)2(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|B<4>,1|C<3>,1|H<1>,2|O<2>}	C[6](C[6]O[6]CH)2(H)2{1|P<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	114.4755	0.179	2	114.4440	0.019	3	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C[6](C[6]O[6]CH)2(H)2	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>,2|O<2>}	C[6](C[6]O[6]CH)2(H)2{1|P<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	114.3810	0.000	1	114.4440	0.019	3	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C[6](C[6]O[6]CH)2(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|B<4>,1|C<3>,1|H<1>,2|O<2>}	C[6](C[6]O[6]CH)2(H)2{1|P<4>}	C(C[6]C[6]O[6]H)(CHH)(H)	113.1490	0.027	2	112.7793	0.410	3	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C[6](C[6]O[6]CH)2(H)2	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>,2|O<2>}	C[6](C[6]O[6]CH)2(H)2{1|P<4>}	C(C[6]C[6]O[6]H)(CHH)(H)	112.0400	0.000	1	112.7793	0.410	3	113.0879	4.096	26	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(NHH)(O)	111.4230	0.899	3	111.4230	0.808	3	111.4230	0.808	3	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:3:1:	C[6]-4:S[6]-2:C-3:Cl-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl)	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H)	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>}	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]S[6]Cl)(C[6a]C[6a]2)(O)	115.1620	0.000	1	115.1620	0.000	1	115.1620	0.000	1	112.9698	3.889	33	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:4:1:	C[6]-4:O[6]-2:C-3:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H)	C[6](C[3,6]C[3]2C[6])(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CH3)(O)	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H){1|O<1>,3|C<4>}	C[6](C[3,6]C[3]2C[6])(C[6]O[6]CH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CH3)(O)	109.8920	0.000	1	109.8920	0.000	1	109.8920	0.000	1	109.8920	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(O[6]C[6,6a])(CCC)(H)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(O[6]C[6,6a])(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	116.0470	0.000	1	116.0470	0.000	1	115.2840	1.164	2	114.4955	1.783	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H)	C[6](C[6,6]C[6,6]2H)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6,6]C[6,6]2H)(C[6]O[6]CH)(H)2{2|C<3>,3|C<4>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	114.5210	0.000	1	114.5210	0.000	1	115.2840	1.164	2	114.4955	1.783	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CH3)(CHH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(H)2{1|C<3>,2|C<4>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	112.7860	0.000	1	112.7860	0.000	1	113.7070	1.696	2	114.4955	1.783	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:1:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(O[6]N[6])(CCC)(H)	C[6](C[6]C[6]CC)(C[6]O[6]CH)(H)2	C(C[6]C[6]O[6]H)(CF3)(CCC)	C[6](C[6]C[6]HH)(O[6]N[6])(CCC)(H){1|C<4>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]O[6]CH)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[6]C[6]O[6]H)(CF3)(CCC)	114.6280	0.000	1	114.6280	0.000	1	113.7070	1.696	2	114.4955	1.783	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:1:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC[6])(H)	C(C[6]C[6]O[6]H)(H)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC[6])(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(H)(O)	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	112.1845	1.931	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:1:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(O)2	112.2630	0.000	1	111.6217	0.996	3	111.6217	0.996	3	112.1845	1.931	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:1:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(O)2	111.3010	1.172	2	111.6217	0.996	3	111.6217	0.996	3	112.1845	1.931	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(OH)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]N[6]H)(OH)(O)	111.3460	0.000	1	111.3460	0.000	1	111.3460	0.000	1	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(NN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(NN)(H)	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	116.1560	0.000	2	112.8664	6.761	7	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	112.7405	0.579	2	112.8664	6.761	7	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	110.9755	2.220	2	112.8664	6.761	7	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|Se<2>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	110.3210	0.000	1	112.8664	6.761	7	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OH)(O)	112.0180	0.000	1	112.0180	0.000	1	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC[6])(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC[6])(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	112.7980	0.000	1	112.7980	0.000	1	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	112.6810	0.000	1	112.6810	0.000	1	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(OH)(O)	111.3975	3.604	2	111.3975	12.990	2	112.5297	5.206	12	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:2:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H)	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H){1|C<4>,2|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	111.4190	0.000	1	111.4190	0.000	1	111.4190	0.000	1	112.2969	4.323	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CHH)(H)	111.2730	0.000	1	111.2730	0.000	1	112.7573	3.690	3	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CHH)(H)	112.0720	0.000	1	112.0720	0.000	1	112.7573	3.690	3	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(OC)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]CH)(C[6]O[6]HH)(OC)(H){1|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	114.9270	0.000	1	114.9270	0.000	1	112.7573	3.690	3	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(NHH)(O)	112.1960	0.000	1	112.1960	0.000	1	111.7050	0.482	2	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]H)(NHH)(O)	111.2140	0.000	1	111.2140	0.000	1	111.7050	0.482	2	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:3:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H)	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	112.7080	1.310	2	112.7080	1.715	2	112.7080	1.715	2	112.4426	1.851	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:2:1:	4:4:3:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OH)(H)	C(C[6]C[6]O[6]H)(CH3)(CHH)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CH)(OH)(H){1|C<3>,1|C<4>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	114.0220	0.000	1	114.0220	0.000	1	114.0220	0.000	1	114.0220	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:3:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(NCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]O[6]CH)(C[6]O[6]HH)(NCH)(H){1|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	113.0280	1.412	4	113.0280	1.994	4	113.0280	1.994	4	113.0280	1.994	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:4:1:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCCH)(H)	C(C[6]C[6]O[6]H)(CCC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCCH)(H){1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CCC)(H)	112.4047	0.554	3	112.4047	0.306	3	112.4047	0.306	3	112.4047	0.306	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:4:1:	4:3:4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:C-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(CH3)(H)	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CH)(CH3)(H){1|H<1>,2|C<4>}	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	114.0150	0.000	1	114.0150	0.000	1	114.0150	0.000	1	114.0150	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:4:1:	4:4:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCFF)(H)	C(C[6]C[6]O[6]H)(CCHH)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCFF)(H){1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CCHH)(O)	115.4310	0.116	2	115.4310	0.013	2	115.4310	0.013	2	115.4310	0.013	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:4:4:	4:2:1:	C[6]-4:O[6]-2:C-3:H-1:	C[3,6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]O[6]CH)(CH3)2	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]O[6]CH)(CH3)2{1|C<4>,1|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	112.6800	0.000	1	112.6800	0.000	1	112.6800	0.000	1	112.6800	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:1:	4:4:4:4:	4:3:1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(CH3)2	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]O[6]CH)(C[6]O[6]HH)(CH3)2{1|C<4>}	C(C[6]C[6]O[6]H)(NCH)(O)	113.9310	2.800	2	113.9310	7.841	2	113.9310	7.841	2	113.9310	7.841	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:3:4:1:	4:2:1:	C[6]-4:S[6]-2:C-3:S-2:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H)	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H){2|C<4>}	C(C[6]C[6]S[6]S)(OC)(O)	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]O[6]CO)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	114.1720	0.000	1	114.1720	0.000	1	114.1720	0.000	1	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:S-2:O-1:	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H)	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]O[6]O)(SC)(O)	110.5460	0.332	2	110.5460	0.110	2	110.6200	0.071	4	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:S-2:O-1:	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H)	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]O[6]O)(SC)(O)	110.6940	0.281	2	110.6940	0.079	2	110.6200	0.071	4	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(H)2{1|C<4>,3|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	109.3510	0.000	1	109.3510	0.000	1	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]O[6]O)(OC)(O)	110.6450	0.000	1	113.7305	4.701	4	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2{4|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	114.4300	0.000	1	113.7305	4.701	4	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(H)2{4|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	114.9235	1.117	2	113.7305	4.701	4	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC)	C[6](C[6]C[6]N[6]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]O[6]CO)(H)2{1|H<1>,1|N<3>,3|C<4>}	C(C[6]C[6]O[6]O)(OC)(O)	115.3230	0.000	1	115.3230	0.000	1	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH){1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]O[6]O)(OC)(O)	115.1470	0.000	1	115.1470	0.000	1	113.5347	6.259	7	112.6162	5.639	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:2:1:	3:4:1:	C[6]-4:O[6]-2:C-3:O-2:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]C[5,6]HO)(O[6]C[5,6])(CC[6]H)(OH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]O[6]CO)(OC)(H)	C(C[6]C[6,6]C[6])(C[6]C[6]O[6]O)(H)	C[6](C[6]C[5,6]HO)(O[6]C[5,6])(CC[6]H)(OH){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]O[6]CO)(OC)(H){3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6])(C[6]C[6]O[6]O)(H)	111.5635	0.100	2	111.5635	0.010	2	111.5635	0.010	2	111.5635	0.010	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:N-2:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	C[6](C[6]C[6]HN)(C[6]O[6]CN)(NN)(H)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(C[6]O[6]CN)(NN)(H){1|C<4>,1|H<1>,1|N<3>}	C(C[6]C[6]O[6]N)(OC)(O)	108.6360	0.000	1	108.6360	0.000	1	111.2693	8.784	3	111.2693	8.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:N-2:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	C[6](C[6]C[6]HO)(C[6]O[6]CN)(NN)(H)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CN)(NN)(H){1|C<4>,1|H<1>,1|N<3>}	C(C[6]C[6]O[6]N)(OC)(O)	110.6930	0.000	1	112.5860	7.167	2	111.2693	8.784	3	111.2693	8.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:N-2:	C[6]-4:C[6]-4:N-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	C[6](C[6]C[6]HO)(C[6]O[6]CN)(NN)(H)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]O[6]CN)(NN)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]N)(OC)(O)	114.4790	0.000	1	112.5860	7.167	2	111.2693	8.784	3	111.2693	8.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:2:	4:4:4:1:	4:2:1:	C[6]-4:O[6]-2:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH)	C[6](C[6]C[6,6]HH)(C[6]O[6]CO)(CH3)(H)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CO)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]O[6]O)(OC)(O)	109.8560	0.000	1	109.8560	0.000	1	109.8560	0.000	1	109.8560	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	3:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO)	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO){1|O<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H){1|H<1>,3|C<3>}	C(C[6]C[6]O[6]C)(OC)(O)	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	3:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-3:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO)	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H)	C(C[6]C[6]O[6]C)(CC[6a]H)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO){1|O<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]O[6]CC)(Cl)(H){1|H<1>,3|C<3>}	C(C[6]C[6]O[6]C)(CC[6a]H)(H)	116.0520	0.000	1	116.0520	0.000	1	116.0520	0.000	1	116.0520	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	4:3:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2	C[6](C[6]O[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2{1|C<3>,3|C<4>}	C[6](C[6]O[6]CC)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>}	C(C[6]C[6]O[6]C)(OC)(O)	108.8640	0.157	2	108.8640	0.025	2	108.8640	0.025	2	108.8640	0.025	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-2:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CC)(H)2{1|C<4>,1|N<2>,2|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	112.6645	1.026	2	112.6645	1.053	2	112.6645	1.053	2	111.5577	2.845	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]CC)(H)2{1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C(C[6]C[6]O[6]C)(OC)(O)	111.0042	1.779	4	111.0042	3.165	4	111.0042	3.165	4	111.5577	2.845	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:3:3:	4:4:3:1:	4:2:1:	C[6]-4:O[6]-2:N-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO){1|H<1>,3|C<3>}	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	C(C[6]C[6]O[6]N)(OC)(O)	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	3:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	C[6](C[6]C[6,6]O)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){1|O<1>,3|C<4>}	C[6](C[6]C[6,6]O)(C[6]O[6]CC)(H)2{1|H<1>,2|C<4>}	C(C[6]C[6]O[6]C)(CHH)(H)	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:2:1:1:	4:1:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO)	C[6](C[6]O[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO){1|O<2>,2|C<4>}	C[6](C[6]O[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]C)(H)(O)	107.2095	1.115	2	107.2095	1.243	2	107.2095	1.243	2	107.2095	1.243	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:2:1:1:	4:2:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHN)	C[6](C[6]O[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]O[6]C)(NN)(H)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHN){1|O<2>,2|C<4>}	C[6](C[6]O[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]C)(NN)(H)	107.5985	1.866	2	107.5985	3.482	2	107.5985	3.482	2	107.5985	3.482	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:2:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]O[6]HH)(O[6]O[6])(CH3)(CCH)	C[6](C[6]O[6]CC)(O[6]C[3x6])(H)2	C(C[6]C[6]O[6]C)(CCH)(H)	C[6](C[6]O[6]HH)(O[6]O[6])(CH3)(CCH){1|C<4>}	C[6](C[6]O[6]CC)(O[6]C[3x6])(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]C)(CCH)(H)	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[5]C[6]O[6])(OC)(O)	109.4920	0.000	1	109.4916	2.088	5	109.4916	2.088	5	109.4916	2.088	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[5]C[6]O[6])(OC)(O)	109.0003	1.652	3	109.4916	2.088	5	109.4916	2.088	5	109.4916	2.088	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:3:1:1:	4:2:1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,4|C<3>}	C[6](C[6]C[5]O[6]C)(C[6]C[6,6a]O)(H)2{1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[5]C[6]O[6])(OC)(O)	110.9650	0.000	1	109.4916	2.088	5	109.4916	2.088	5	109.4916	2.088	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:1:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(H)2{1|C<4>,2|S<2>}	C(C[6]C[6]O[6]C)(H)(O)	112.6940	0.000	1	112.6940	0.000	1	112.9200	0.102	2	113.6393	1.603	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:1:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[6]C[6]O[6]C)(H)(O)	113.1460	0.000	1	113.1460	0.000	1	112.9200	0.102	2	113.6393	1.603	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:1:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(O)2	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]O[6]C)(O)2	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	113.6393	1.603	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(OH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]O[6]C)(OH)(O)	111.3820	0.000	1	111.3820	0.000	1	110.6925	0.951	2	110.6925	0.951	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:2:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[6]C[6]O[6]C)(OC)(O)	110.0030	0.000	1	110.0030	0.000	1	110.6925	0.951	2	110.6925	0.951	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(O[6]C[5,6])(CH3)(CCH)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CCC)(H)	C[6](C[6]C[6,6]HH)(O[6]C[5,6])(CH3)(CCH){2|C<3>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]O[6]CC)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]O[6]C)(CCC)(H)	112.2580	0.000	1	112.2580	0.000	1	110.8740	3.831	2	111.7182	4.773	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(CCH)	C[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CHH)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(CCH){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]O[6]C)(CHH)(H)	109.4900	0.000	1	109.4900	0.000	1	110.8740	3.831	2	111.7182	4.773	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(H)2{1|H<1>,2|C<4>}	C(C[6]C[6]O[6]C)(CHH)(H)	112.6132	2.699	4	112.6132	7.283	4	111.9997	5.536	6	111.7182	4.773	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	C[6](C[6]C[6,6]HO)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6,6]HO)(C[6]O[6]CC)(H)2{1|H<1>,2|C<4>}	C(C[6]C[6]O[6]C)(CHH)(H)	111.5820	0.000	1	111.5820	0.000	1	111.9997	5.536	6	111.7182	4.773	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:1:1:	4:3:1:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2	C(C[6]C[6]O[6]C)(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]O[6]CC)(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]C)(CCH)(H)	109.9630	0.000	1	109.9630	0.000	1	111.9997	5.536	6	111.7182	4.773	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:2:4:3:	4:4:2:1:	4:1:1:	C[6]-4:N[6]-2:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO)	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H)	C(C[6]C[6]N[6]C)(O)2	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[6](C[6]N[6,6]CO)(C[6]N[6]CC)(OH)(H){2|C<3>}	C(C[6]C[6]N[6]C)(O)2	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:2:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(CCHH)(H)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO){4|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(CCHH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6a]C[6]O[6])(OC)(O)	113.2400	0.000	1	113.2400	0.000	1	113.2400	0.000	1	113.2400	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:2:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:N[6]-3:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6]C[6a]O[6]C)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]C[6a]O[6]C)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,4|H<1>,6|C<3>}	C(C[6]C[6a]C[6]O[6])(OC)(O)	107.0930	0.000	2	110.7235	17.574	4	110.7235	17.574	4	110.7235	17.574	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:2:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:N[6]-3:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6]C[6a]O[6]C)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]C[6a]O[6]C)(N[6]C[6a]C[6])(C[6a]C[6a]2)(H){2|C<4>,3|H<1>,6|C<3>}	C(C[6]C[6a]C[6]O[6])(OC)(O)	114.3540	0.000	2	110.7235	17.574	4	110.7235	17.574	4	110.7235	17.574	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:2:3:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:S-2:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN)	C[6](C[6]C[6]HH)(C[6]N[6]CS)(H)2	C(C[6]C[6]N[6]S)(NS)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CS)(H)2{1|C<3>,1|S<2>,1|S<4>}	C(C[6]C[6]N[6]S)(NS)(H)	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:2:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	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>}	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	109.2000	0.000	1	109.2000	0.000	1	109.2000	0.000	1	109.2000	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:2:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6a]-3:O[6]-2:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F)	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]C[6]CF)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F){4|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]C[6]CF)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2F)(OC)(O)	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5a]-3:C[6]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H)	C[6](C[5a]C[5a]O[5a])(C[6]C[5,6]C)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H){1|C<4>,1|O<2>,3|C<3>}	C[6](C[5a]C[5a]O[5a])(C[6]C[5,6]C)(C[6]C[6]CH)(H){1|H<1>,1|S<1>,2|C<3>,2|N<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	107.7920	0.000	1	107.7920	0.000	1	107.7920	0.000	1	109.7005	8.785	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,2|H<1>,6|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.2300	0.000	1	108.2300	0.000	1	110.3367	10.749	3	109.7005	8.785	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.6660	0.000	1	108.6660	0.000	1	110.3367	10.749	3	109.7005	8.785	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	114.1140	0.000	1	114.1140	0.000	1	110.3367	10.749	3	109.7005	8.785	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F){1|S<4>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2F)(OC)(O)	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[5a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]O[5a])(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H){1|O<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]O[5a])(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	108.3530	0.000	1	108.3530	0.000	1	108.3530	0.000	1	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){3|H<1>,6|C<3>}	C(C[6]C[6]2H)(OC)(O)	107.9130	0.000	1	107.9130	0.000	1	109.4987	1.994	3	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|H<1>,2|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.2915	0.465	2	110.2915	0.216	2	109.4987	1.994	3	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H)	C[6](C[6]C[5,6]C)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6]C[5,6]C)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|C<3>,2|H<1>,2|N<3>}	C(C[6]C[6]2H)(OC)(O)	111.4180	0.000	1	111.4180	0.000	1	111.4180	0.000	1	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	N[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H)	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,4|C<3>,5|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]N[6]CH)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H){1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]N[6]CH)(H){4|H<1>,5|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	110.2947	3.216	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5a]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H)	C[6](C[5a]C[5a]O[5a])(N[6]C[6a]C[6])(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H){1|H<1>,1|O<2>,3|C<3>}	C[6](C[5a]C[5a]O[5a])(N[6]C[6a]C[6])(C[6]C[6]CH)(H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C(C[6]C[6]2H)(NC[6a]H)(O)	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H){5|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|O<1>}	C(C[6]C[6]2H)(CCH)(O)	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H){5|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C(C[6]C[6]2H)(NHH)(O)	113.7375	0.992	2	113.7375	0.984	2	113.7375	0.984	2	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H)	C[6](C[6a]C[6a]2)(N[6]C[5,6]H)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(N[6]C[5,6]H)(C[6]C[6]CH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	112.0470	0.000	1	112.0470	0.000	1	112.0470	0.000	1	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(CCH)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(CCH)(H){1|H<1>,6|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|H<1>,6|C<3>}	C(C[6]C[6]2H)(CCH)(H)	108.7590	0.341	2	108.7590	0.116	2	108.7590	0.116	2	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(NCC)(O)	111.1170	0.000	1	111.1170	0.000	1	109.4625	5.475	2	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H){1|C<4>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(NC[6a]C)(O)	107.8080	0.000	1	107.8080	0.000	1	109.4625	5.475	2	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H){2|H<1>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	110.9122	4.210	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(OH)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H){1|O<1>,4|C<3>}	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(OH){2|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H){2|C<3>,2|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	108.9347	0.924	3	108.9347	0.853	3	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	114.2450	2.080	2	112.6962	3.422	5	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.5990	0.000	1	112.6962	3.422	5	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	111.1960	0.226	2	112.6962	3.422	5	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	115.0210	0.000	1	111.7099	8.678	7	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	110.4160	0.000	1	111.7099	8.678	7	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	108.7275	0.894	2	111.7099	8.678	7	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	113.4620	0.000	1	111.7099	8.678	7	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.8075	3.919	2	111.7099	8.678	7	111.4836	6.762	15	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	110.2560	2.843	2	110.2560	8.080	2	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	110.2620	0.000	1	110.2620	0.000	1	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	111.7032	0.998	4	112.4886	1.970	7	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.1230	0.000	1	112.4886	1.970	7	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	114.2420	0.288	2	112.4886	1.970	7	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,1|O<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	114.1850	0.000	1	114.1850	0.000	1	112.0345	3.544	11	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	109.0130	0.000	1	109.0130	0.000	1	111.6760	14.183	2	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H)	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]N[6]CH)(H)2{1|H<1>,1|S<4>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	114.3390	0.000	1	114.3390	0.000	1	111.6760	14.183	2	111.7138	5.415	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCH)(H){1|Cl<1>,1|C<3>,1|C<4>}	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]CH)(H)2{1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CHH)(H)	109.4180	0.000	1	109.4180	0.000	1	112.0618	7.347	5	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]N)(CCH)(H)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]N)(CCH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]CH)(H)2{1|H<1>,2|N<3>,3|C<3>}	C(C[6]C[6]2H)(CHH)(H)	108.9110	0.000	1	108.9110	0.000	1	112.0618	7.347	5	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(C[6]O[6]C)(CCH)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[5,6]HH)(C[6]O[6]C)(CCH)(H){1|C<3>,1|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|O<2>}	C(C[6]C[6]2H)(CCH)(H)	113.9933	0.799	3	113.9933	0.639	3	112.0618	7.347	5	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[6]N[6]CH)(H)2{1|C<3>,1|H<1>,1|S<4>,3|C<4>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	112.6440	0.000	1	112.6440	0.000	1	112.6440	0.000	1	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H){2|C<3>,2|C<4>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	108.4250	0.000	1	108.4250	0.000	1	108.9715	0.597	2	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(NHH)(O)	109.5180	0.000	1	109.5180	0.000	1	108.9715	0.597	2	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,1|S<4>,3|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	113.4030	0.000	1	113.4030	0.000	1	113.4030	0.000	1	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(NCC)(O)	109.0815	1.996	2	109.0815	3.985	2	108.8701	2.347	7	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(NCH)(O)	107.3970	0.000	1	107.3970	0.000	1	108.8701	2.347	7	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	108.6070	0.209	2	109.1328	2.520	4	108.8701	2.347	7	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	109.6585	2.532	2	109.1328	2.520	4	108.8701	2.347	7	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:S-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(S)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(NCH)(S)	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	110.7778	8.209	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:2:1:	3:4:2:	C[6]-4:C[6]-3:C-3:H-1:	N[6]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:N-2:	C[6](C[6]N[6]HO)(C[6]C[6]O)(CC[6a]N)(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(OC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a])	C[6](C[6]N[6]HO)(C[6]C[6]O)(CC[6a]N)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(OC)(H){1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a])	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:2:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H){3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(H){1|N<2>,3|C<3>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	109.8140	0.000	1	109.8140	0.000	1	109.8140	0.000	1	109.8140	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:2:1:	4:2:4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:N-2:C-4:	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCN)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]Ge[6])(H)	C(C[6]C[6]2H)(NC[6a])(CH3)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCN)(H){1|Ge<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]Ge[6])(H){1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(NC[6a])(CH3)	107.8490	0.000	1	107.8490	0.000	1	107.8490	0.000	1	107.8490	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H){5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|S<1>,2|C<3>,2|H<1>,2|N<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.9570	0.000	1	112.9570	0.000	1	112.9570	0.000	1	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]O)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]O)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.9420	0.000	1	111.9420	0.000	1	111.4133	2.106	3	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]O[6]O)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|O<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]O[6]O)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.5260	0.000	1	112.5260	0.000	1	111.4133	2.106	3	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H){4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.7720	0.000	1	109.7720	0.000	1	111.4133	2.106	3	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.5570	0.865	3	111.5570	0.749	3	110.8891	1.432	14	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H){1|Br<1>,1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	113.5310	0.000	1	110.8256	1.541	10	110.8891	1.432	14	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	108.7510	0.000	1	110.8256	1.541	10	110.8891	1.432	14	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(N[6]C[6]C)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.7468	0.560	8	110.8256	1.541	10	110.8891	1.432	14	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|N<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.5210	0.000	1	109.5210	0.000	1	110.8891	1.432	14	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<4>,2|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	111.0301	1.582	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	112.7870	0.514	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6]C)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	112.7870	0.514	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H){5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC3)(O)	109.0400	0.000	1	109.0400	0.000	1	109.0400	0.000	1	109.0400	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:2:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H){1|N<3>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH){1|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.6047	0.368	4	111.6047	0.135	4	111.6047	0.135	4	111.6047	0.135	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:3:4:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CCHH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H){2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CCHH){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.6070	0.000	1	111.6070	0.000	1	110.9325	0.910	2	110.9325	0.910	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.2580	0.000	1	110.2580	0.000	1	110.9325	0.910	2	110.9325	0.910	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HH)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2F)(OC)(O)	112.2090	0.000	1	112.2090	0.000	1	112.3907	5.559	3	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)2(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F){1|F<1>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)2(H){2|H<1>,2|O<1>,3|C<3>}	C(C[6]C[6]2F)(OC)(O)	114.8340	0.000	1	114.8340	0.000	1	112.3907	5.559	3	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HN)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HN)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2F)(OC)(O)	110.1290	0.000	1	110.1290	0.000	1	112.3907	5.559	3	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.7160	0.000	1	109.7160	0.000	1	111.5855	6.990	2	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3)(H){1|I<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	113.4550	0.000	1	113.4550	0.000	1	111.5855	6.990	2	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]HH)(H){3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	105.4020	0.000	1	105.4020	0.000	1	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.6350	0.000	1	110.6350	0.000	1	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.1470	0.000	1	111.1470	0.000	1	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.8300	0.000	1	109.8300	0.000	1	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|Cl<1>,1|H<1>,1|O<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.5940	1.672	2	112.8809	4.616	14	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.9287	2.277	12	112.8809	4.616	14	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.0847	1.276	3	111.0847	1.628	3	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC[5,6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC[5,6])(O)	113.7130	0.000	1	113.7130	0.000	1	112.0142	6.209	22	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CHHN)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CHHN)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	112.0101	5.535	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H){1|Cl<1>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(CCC)(H)	109.5480	0.000	1	109.5480	0.000	1	109.5480	0.000	1	109.8490	7.738	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(NC[6a]H)(O)	107.2300	0.000	1	107.2300	0.000	1	109.9995	15.340	2	109.8490	7.738	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(NCC)(O)	112.7690	0.000	1	112.7690	0.000	1	109.9995	15.340	2	109.8490	7.738	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)2(H)	C(C[6]C[6]2F)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(F){1|F<1>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)2(H){2|H<1>,2|O<1>,3|C<3>}	C(C[6]C[6]2F)(CH3)(O)	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:4:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CH3)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.6540	0.000	1	112.6540	0.000	1	112.6540	0.000	1	112.6540	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	3:4:4:4:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]CH)(CH3)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]CH)(CH3){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:2:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]O[6]HH)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]O[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.3460	0.000	1	111.3460	0.000	1	111.3460	0.000	1	111.3460	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:2:1:1:	4:4:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]N[6]H)(CH3)(CHH)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H){1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	116.4530	0.000	1	110.1040	30.237	3	110.1040	30.237	3	110.1040	30.237	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:2:1:1:	4:4:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]N[6]H)(CH3)(CHH)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H){1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	106.9295	0.095	2	110.1040	30.237	3	110.1040	30.237	3	110.1040	30.237	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:2:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	115.1760	0.000	1	115.1760	0.000	1	111.8053	8.559	3	111.6793	4.645	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	110.3160	0.000	1	110.3160	0.000	1	111.8053	8.559	3	111.6793	4.645	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2	C(C[6]C[6]N[6]H)(OW)(O)	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H){1|N<3>,2|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]O)(H)2{1|C<3>,1|H<1>,1|W<6>}	C(C[6]C[6]N[6]H)(OW)(O)	109.9240	0.000	1	109.9240	0.000	1	111.8053	8.559	3	111.6793	4.645	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]N[6]CH)(N[6]C[6]H)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	111.6793	4.645	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	111.8103	2.243	3	111.8103	5.030	3	111.8103	5.030	3	111.6793	4.645	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:Cl-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)(Cl)	C[6](C[6]C[6]ClC)(C[6]C[6]C)(H)2	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>}	C[6](C[6]C[6]ClC)(C[6]C[6]C)(H)2{1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2Cl)(CCH)(H)	110.9350	0.000	1	110.9350	0.000	1	110.9350	0.000	1	111.7660	1.157	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CBrC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CBrC)(O)	111.9985	1.593	2	111.9985	2.538	2	111.9985	2.538	2	111.7660	1.157	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]N[6]CH)(C[6]C[6]O)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	112.1320	0.000	1	112.1320	0.000	1	112.1320	0.000	1	111.7660	1.157	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCC)(H){1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<4>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	114.7455	0.555	2	114.7455	0.308	2	114.7455	0.308	2	115.3120	1.117	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:1:1:	4:4:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]N[6]H)(CH3)(CCH)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]N[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|S<4>}	C(C[6]C[6]N[6]H)(CH3)(CCH)	116.4450	0.000	1	116.4450	0.000	1	116.4450	0.000	1	115.3120	1.117	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:2:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CN)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH)(H){1|Cl<1>,1|C<4>,2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CN)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	113.8500	0.000	1	113.8500	0.000	1	113.8500	0.000	1	113.8500	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	108.7930	0.000	1	108.7930	0.000	1	108.7930	0.000	1	108.7930	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CCH)(H)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.1570	0.000	1	111.1570	0.000	1	111.1570	0.000	1	111.1570	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[5a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H)	C[6](C[5,6]C[5]2C[6])(C[5a]C[5a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	C[6](C[5,6]C[5]2C[6])(C[5a]C[5a]2)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|O<1>,2|N<3>,2|O<2>,7|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.9740	0.000	1	111.9740	0.000	1	111.9740	0.000	1	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,4|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CC[6a]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]O[6]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.1570	0.000	1	110.1570	0.000	1	109.9305	0.103	2	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	109.7040	0.000	1	109.7040	0.000	1	109.9305	0.103	2	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H){1|H<1>,5|C<3>}	C[6](C[6]C[5a,6]CH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.9795	0.347	2	112.9795	0.121	2	112.6427	2.308	4	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|Br<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.0880	0.000	1	112.3060	6.351	2	112.6427	2.308	4	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.5240	0.000	1	112.3060	6.351	2	112.6427	2.308	4	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]N[6]H)(ORh)(O)	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(CH3)(H){1|Rh<8>,1|C<3>,1|C<4>}	C(C[6]C[6]N[6]H)(ORh)(O)	112.3350	0.000	1	112.3350	0.000	1	112.3350	0.000	1	112.0058	2.385	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	108.0940	0.000	1	108.0940	0.000	1	108.0940	0.000	1	108.0940	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:3:4:1:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(O)	113.9470	0.000	1	113.9470	0.000	1	113.9470	0.000	1	113.9470	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CMnC)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]C)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CMnC)	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(O)2	111.9660	1.314	2	111.9660	1.726	2	111.9660	1.726	2	112.5490	1.361	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:1:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(H)2	111.9850	0.000	1	111.9850	0.000	1	111.9850	0.000	1	112.5490	1.361	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:1:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(O)2	113.1257	1.242	3	113.1257	1.542	3	113.1257	1.542	3	112.5490	1.361	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2{1|Br<1>,1|C<3>,1|O<1>}	C(C[6]C[6]2Br)(OC)(O)	114.4200	0.000	1	114.4200	0.000	1	115.0560	0.809	2	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]BrC)(H)2	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|C<4>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]BrC)(H)2{1|Br<1>,1|O<1>,3|C<3>}	C(C[6]C[6]2Br)(OC)(O)	115.6920	0.000	1	115.6920	0.000	1	115.0560	0.809	2	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:F-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(H)2	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F){1|C<4>,3|H<1>}	C[6](C[6]C[6]CF)(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[6]2F)(OC)(O)	112.6588	1.285	5	112.6588	1.652	5	112.6588	1.652	5	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.8810	0.000	1	110.8810	0.000	1	110.8810	0.000	1	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H)	C[6](C[6,6]C[4x6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H){1|H<1>,3|C<4>}	C[6](C[6,6]C[4x6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H)	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H){1|Br<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]BrC)(C[6]C[6]CH)(H)2{1|Br<1>,1|C<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	108.3320	0.000	1	108.3320	0.000	1	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	105.6660	0.000	1	105.6660	0.000	1	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]CO)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|O<2>}	C[6](C[6]C[6]CH)(C[6]O[6]CO)(H)2{2|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.0210	2.601	2	110.0210	6.764	2	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(C[6]O[6]HO)(H)2{2|C<3>}	C(C[6]C[6]2H)(OC)(O)	115.3360	0.000	1	115.3360	0.000	1	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.1480	0.889	4	112.1480	0.790	4	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	112.7610	0.000	1	112.7610	0.000	1	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.5260	0.000	1	112.5260	0.000	1	111.2050	7.566	11	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[5,5,6]C[5,5,6]C[5,6a]O[5])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5,6a]O[5])(C[6]N[6]CH)(H)2{1|N<3>,2|C<4>,4|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	111.9940	0.000	1	111.9940	0.000	1	109.4995	12.445	2	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]CH)(H)2{1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	107.0050	0.000	1	107.0050	0.000	1	109.4995	12.445	2	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,1|S<1>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	108.3300	0.000	1	110.9330	13.551	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|P<4>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	113.5360	0.000	1	110.9330	13.551	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	108.2100	0.000	1	109.0005	1.250	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	109.7910	0.000	1	109.0005	1.250	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	109.5210	0.000	1	109.5210	0.000	1	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	109.8710	0.288	2	109.8710	0.083	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.6450	0.000	1	110.6450	0.000	1	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C[6](C[6]N[6]CH)2(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6]CH)2(H)2{1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.7785	0.029	2	110.7785	0.001	2	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|N<3>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	109.4022	0.596	4	109.4022	0.355	4	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H){1|N<3>,2|H<1>,2|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[6]C[6]N[6]H)(OC)(O)	112.1110	0.000	1	112.1110	0.000	1	110.0701	1.957	15	111.0556	5.100	38	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:2:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:S-2:C-3:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]CH)(H)2{1|C<3>,1|S<2>,1|S<4>}	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)(O)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	114.2950	0.000	1	114.2950	0.000	1	114.2950	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.5260	0.000	1	110.4570	2.286	2	112.9086	11.192	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	109.3880	0.000	1	110.4570	2.286	2	112.9086	11.192	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]O[6]CH)(H)2{2|C<3>}	C(C[6]C[6]2H)(CCH)(H)	116.4580	0.666	2	116.4580	0.444	2	112.9086	11.192	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCH)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CCH)(H)	110.7130	0.000	1	110.7130	0.000	1	112.9086	11.192	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]OO)(H)2	C(C[6]C[6]2H)(CCO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]OO)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCO)(O)	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CN)(H)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H){1|C<3>,2|N<3>}	C[6](C[6]C[6]CH)(C[6]N[6]CN)(H)2{1|C<3>,1|C<4>,1|N<2>}	C(C[6]C[6]2H)(NCC)(O)	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[6]CH)(H)2{1|S<4>,2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	115.4260	0.000	1	115.4260	0.000	1	115.4260	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[5,6]C[5]C[6]O[5])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5]C[6]O[5])(C[6]N[6]CH)(H)2{1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	112.1010	0.000	1	112.1010	0.000	1	112.1010	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH)(H)2{3|H<1>,4|C<4>}	C(C[6]C[6]N[6]H)(NCH)(O)	107.5015	2.292	2	107.5015	5.252	2	107.5015	5.252	2	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C(C[6]C[6]N[6]H)(CCC)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C(C[6]C[6]N[6]H)(CCC)(H)	111.0930	0.242	2	111.0930	0.058	2	110.4386	0.668	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C(C[6]C[6]N[6]H)(CCH)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C(C[6]C[6]N[6]H)(CCH)(H)	110.4245	0.339	2	110.4245	0.115	2	110.4386	0.668	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	109.1580	0.000	1	109.1580	0.000	1	110.4386	0.668	5	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:F-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(F)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(F)(H){1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	109.8950	0.000	1	109.8950	0.000	1	111.2375	0.976	6	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]C[3]C[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[3]C[6]H)(C[6]N[6]CH)(H)2{1|C<3>,1|S<4>,2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	110.4660	0.000	1	110.4660	0.000	1	111.2375	0.976	6	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|S<4>,2|C<4>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	112.6300	0.000	1	112.6300	0.000	1	111.2375	0.976	6	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]N[6]CH)(C[6]O[6]CH)(H)2{1|C<3>,1|S<4>}	C(C[6]C[6]N[6]H)(CHH)(H)	111.4510	0.605	2	111.4510	0.366	2	111.2375	0.976	6	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H)	C[6](C[6]C[6]O[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C[6](C[6]C[6]O[6]H)(C[6]N[6]CH)(H)2{1|S<4>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	111.5320	0.000	1	111.5320	0.000	1	111.2375	0.976	6	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	112.8756	1.056	9	112.8756	1.115	9	111.8332	5.325	14	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	112.6230	1.904	2	112.6230	3.623	2	111.8332	5.325	14	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[6]H)(O)	107.7425	2.112	2	107.7425	4.461	2	111.8332	5.325	14	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	109.0540	0.000	1	109.0540	0.000	1	111.8332	5.325	14	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:I-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)(I)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H){1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]N[6]HH)(H)(I){1|S<4>,2|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	111.4642	5.767	39	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(CHO)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]C[6]2H)(CCH)(CHO)	115.9580	0.000	1	115.9580	0.000	1	114.2010	6.174	2	112.7662	4.828	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)2	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>}	C(C[6]C[6]2H)(CCH)2	112.4440	0.000	1	112.4440	0.000	1	114.2010	6.174	2	112.7662	4.828	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CCO)(CHH)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]N[6]CH)(H)2{1|S<4>,3|C<3>}	C(C[6]C[6]N[6]H)(CCO)(CHH)	111.1380	0.000	1	111.1380	0.000	1	111.1380	0.000	1	112.7662	4.828	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:3:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:C-3:	C[6](C[6]C[6]HH)(N[6]N[6]C)(CC[6a]C)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHH)	C[6](C[6]C[6]HH)(N[6]N[6]C)(CC[6a]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|N<3>,3|C<3>}	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHH)	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	112.7662	4.828	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[5]HH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H){2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[5]HH)(O)	110.0130	0.000	1	110.0130	0.000	1	110.0130	0.000	1	111.1080	2.398	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(CH3)(O)	112.2030	0.000	1	112.2030	0.000	1	112.2030	0.000	1	111.1080	2.398	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-3:C-3:H-1:	B[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]B[6]HH)(C[6]C[6]C)(CCC)(H)	C[6](B[6]C[6a]2O[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]B[6]HH)(C[6]C[6]C)(CCC)(H){2|C<3>,2|O<2>}	C[6](B[6]C[6a]2O[6])(C[6]C[6]CH)(H)2{6|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	108.6490	0.000	1	108.6490	0.000	1	108.6490	0.000	1	108.9775	0.216	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:1:1:	4:4:3:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H){1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	C(C[6]C[6]N[6]H)(CH3)(CCH)	109.3060	0.000	1	109.3060	0.000	1	109.3060	0.000	1	108.9775	0.216	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(OH)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CCH)(H)	115.9650	0.000	1	115.9650	0.000	1	115.9650	0.000	1	112.4383	13.746	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(OSi)(H)	C(C[6]C[6]N[6]H)(CCH)(H)	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(OSi)(H){1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CCH)(H)	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	112.4383	13.746	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:1:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(OH)(H)	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(OH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NHH)(O)	108.5730	0.000	1	108.5730	0.000	1	108.5730	0.000	1	112.4383	13.746	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:2:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-2:C-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(CN)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(CN)2{1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	110.0170	1.760	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:2:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-2:C-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN)2{2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.9550	0.000	1	110.9550	0.000	1	110.9550	0.000	1	110.0170	1.760	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:2:2:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-2:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]OO)(C[6]C[6]H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)2	C(C[6]C[6]2H)(CCO)(H)	C[6](C[6]C[6]OO)(C[6]C[6]H)(CCH)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCO)(H)	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H){2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.5580	0.000	1	110.5580	0.000	1	110.5580	0.000	1	110.8202	1.949	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	112.9240	0.000	1	112.9240	0.000	1	111.5100	1.517	3	110.8202	1.949	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.9350	0.000	1	110.9350	0.000	1	111.5100	1.517	3	110.8202	1.949	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.6710	0.000	1	110.6710	0.000	1	111.5100	1.517	3	110.8202	1.949	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]CH)(NOO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]CH)(NOO)(H){2|C<4>,4|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	109.0130	0.000	1	109.0130	0.000	1	109.0130	0.000	1	110.8202	1.949	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	110.4360	0.000	1	110.4360	0.000	1	112.6810	3.788	3	112.1394	2.462	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){1|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.7120	0.000	1	113.8035	0.017	2	112.6810	3.788	3	112.1394	2.462	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.8950	0.000	1	113.8035	0.017	2	112.6810	3.788	3	112.1394	2.462	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(NCC)(O)	111.3270	0.267	2	111.3270	0.071	2	111.3270	0.071	2	112.1394	2.462	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(CH3)(CCC)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H){2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(CCC)	114.4220	0.000	1	114.4220	0.000	1	114.4220	0.000	1	113.7555	0.888	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	113.0890	0.000	1	113.0890	0.000	1	113.0890	0.000	1	113.7555	0.888	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:3:4:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	113.2395	0.753	2	113.2395	0.567	2	113.2395	0.567	2	113.2395	0.567	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.7760	0.000	1	110.7760	0.000	1	110.7760	0.000	1	112.0775	0.973	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(CH3)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.9030	0.000	1	112.9030	0.000	1	112.5113	0.330	3	112.0775	0.973	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	112.3155	0.655	2	112.3155	0.430	2	112.5113	0.330	3	112.0775	0.973	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CH3)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(NCC)(O)	111.3910	0.000	1	111.3910	0.000	1	111.3910	0.000	1	112.1220	2.531	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	112.4875	2.064	2	112.4875	4.260	2	112.4875	4.260	2	112.1220	2.531	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[3x6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H)	C[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H){1|H<1>,2|C<4>}	C[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6]CH)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2H)(CCHH)(O)	111.1250	0.000	1	111.1250	0.000	1	111.1250	0.000	1	112.5930	4.310	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H)	C[6](C[6]N[6]CH)(C[6]N[6]HH)(CH3)(H)	C(C[6]C[6]N[6]H)(CH3)(O)	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H){1|N<3>,2|H<1>,2|O<1>}	C[6](C[6]N[6]CH)(C[6]N[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[6]C[6]N[6]H)(CH3)(O)	114.0610	0.000	1	114.0610	0.000	1	114.0610	0.000	1	112.5930	4.310	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCl2H)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCl2H)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(C[6]C[6]2H)(OC)(O)	111.5940	0.000	1	111.5940	0.000	1	111.5940	0.000	1	112.8140	2.977	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H)	C[6](C[6]C[6]CH)2(CCHH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(CCHH)(OH){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.0340	0.000	1	114.0340	0.000	1	114.0340	0.000	1	112.8140	2.977	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:3:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	C(C[6]C[6]2Br)(OC)(O)	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.5750	0.000	1	112.5750	0.000	1	112.5750	0.000	1	114.5270	7.621	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:2:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CH3)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	116.4790	0.000	1	116.4790	0.000	1	116.4790	0.000	1	114.5270	7.621	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2H)(CCH)(H)	112.2362	0.588	4	112.2362	0.346	4	112.2362	0.346	4	112.2568	0.262	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CH3)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	112.3390	0.000	1	112.3390	0.000	1	112.3390	0.000	1	112.2568	0.262	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CH)(CH3)2	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H){1|H<1>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]CH)(CH3)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(O)	114.8870	0.000	2	114.8870	0.000	2	114.8870	0.000	2	113.9070	2.485	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H){1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)2(O)	114.2710	0.000	1	114.2710	0.000	1	112.9270	3.613	2	113.9070	2.485	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)2(O)	111.5830	0.000	1	111.5830	0.000	1	112.9270	3.613	2	113.9070	2.485	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:1:	6:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:H-1:	C[5x3,5x5,21x6]-6:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H)	C[6](C[5x3,5x5,21x6]B[5x3,5x5,20x6]4C[5x3,5x5,21x6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H){1|C<4>,1|C<6>,4|B<6>}	C[6](C[5x3,5x5,21x6]B[5x3,5x5,20x6]4C[5x3,5x5,21x6])(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,4|H<1>,5|B<6>}	C(C[6]C[6]2H)(OC)(O)	110.8565	0.210	2	110.8565	0.044	2	110.8565	0.044	2	110.8565	0.044	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:O-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6,6a]HH)(C[6]C[6]CO)(H)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC){2|H<1>,4|C<3>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6,6a]HH)(C[6]C[6]CO)(H){1|H<1>,1|O<1>,5|C<3>}	C(C[6]C[6]2O)(OC)(O)	111.6660	0.000	1	111.6660	0.000	1	111.6660	0.000	1	111.6660	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-3:C-3:O-2:	C[6,6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CCO)(OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(C[6]C[6]CO)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CCO)(OO){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(C[6]C[6]CO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2O)(CH3)(O)	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH){1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2O)(OC)(O)	107.2870	0.000	1	107.2870	0.000	1	107.2870	0.000	1	109.2370	2.964	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){2|C<4>,3|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2S)(OC)(O)	109.8770	0.000	1	109.8770	0.000	1	110.2120	0.224	2	109.2370	2.964	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2S)(OC)(O)	110.5470	0.000	1	110.5470	0.000	1	110.2120	0.224	2	109.2370	2.964	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	104.5545	1.167	2	106.1480	2.800	5	106.1480	2.800	5	106.1480	2.800	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-3:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	107.2103	0.829	3	106.1480	2.800	5	106.1480	2.800	5	106.1480	2.800	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:1:1:	4:3:2:	C[6]-4:N[6]-3:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:N-2:	C[6](C[6]C[6]HH)(N[6]N[6]C)(CCN)(OSi)	C[6](C[6]C[6]HH)(C[6]N[6]CO)(H)2	C(C[6]C[6]N[6]O)(COO)(NN)	C[6](C[6]C[6]HH)(N[6]N[6]C)(CCN)(OSi){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CO)(H)2{1|N<2>,2|C<3>}	C(C[6]C[6]N[6]O)(COO)(NN)	108.8420	0.464	2	108.8420	0.215	2	108.8420	0.215	2	108.8420	0.215	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:2:	4:4:4:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN)	C[6](C[6]C[6]CN)(C[6]N[6]CC)(CCHH)(H)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CN)(C[6]N[6]CC)(CCHH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]N[6]C)(OC)(O)	106.7200	0.000	1	106.7200	0.000	1	106.7200	0.000	1	106.7200	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	3:3:4:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]CC)(H)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2{1|N<3>,5|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]CC)(H){2|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	110.3085	0.588	2	110.3085	0.345	2	110.3085	0.345	2	110.3085	0.345	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2{1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.6650	1.510	2	109.6650	2.281	2	109.6650	2.281	2	109.6650	2.281	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:N-3:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6]2N)(OC)(O)	110.3845	0.349	2	110.3845	0.122	2	110.3845	0.122	2	110.3845	0.122	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2	C[6](C[6]N[6]CC)(C[6]C[6]N)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2{1|N<2>,2|C<3>}	C[6](C[6]N[6]CC)(C[6]C[6]N)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	109.7975	1.559	2	109.7975	2.431	2	109.7975	2.431	2	109.7975	2.431	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:3:3:1:	4:2:1:	C[6]-4:N[6]-3:C[6a]-3:C-3:	C[6]-4:N[6]-3:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO)	C[6](C[6]C[6a]N[6]C)(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]C)(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,6|C<3>}	C(C[6]C[6a]C[6]N[6])(OC)(O)	112.6940	0.000	1	112.6940	0.000	1	112.6940	0.000	1	112.6940	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(H)	110.9780	0.000	1	110.9780	0.000	1	110.9780	0.000	1	110.9780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:1:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]O)(CHH)2	C[6](C[6]C[6]HN)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]O)(CHH)2{1|H<1>,1|N<2>,3|C<4>}	C[6](C[6]C[6]HN)(C[6]N[6]CC)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]C)(H)2	110.4580	2.674	2	110.4580	7.152	2	110.4580	7.152	2	110.4580	7.152	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2{2|C<3>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	110.0715	2.436	2	110.0715	5.934	2	110.5640	1.794	5	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HS)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HS)(H)2{1|H<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	111.0810	0.471	2	111.0810	0.222	2	110.5640	1.794	5	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.5150	0.000	1	110.5150	0.000	1	110.5640	1.794	5	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-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]HH)(H)2	C(C[6]C[6]2N)(OC)(O)	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]HH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[6]C[6]2N)(OC)(O)	110.0340	0.000	1	110.0340	0.000	1	111.6000	4.905	2	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2: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)(H)2	C(C[6]C[6]2N)(OC)(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)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	113.1660	0.000	1	113.1660	0.000	1	111.6000	4.905	2	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH)	C[6](C[6]C[6]CH)(C[6]N[6]CN)(H)2	C(C[6]C[6]N[6]N)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH){1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(C[6]N[6]CN)(H)2{1|C<3>,1|C<4>,1|N<2>}	C(C[6]C[6]N[6]N)(OC)(O)	103.7570	0.000	1	103.7570	0.000	1	103.7570	0.000	1	109.9721	8.252	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CH3)(O)	109.8000	0.211	2	109.8000	0.044	2	109.8000	0.044	2	109.8000	0.044	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CHHO)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CHHO)(CHH)	112.3730	0.000	1	112.3730	0.000	1	112.6695	0.176	2	112.6695	0.176	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	112.9660	0.000	1	112.9660	0.000	1	112.6695	0.176	2	112.6695	0.176	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:2:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2	C[6](C[6]N[6]CC)(C[6]S[6]HH)(OH)(H)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C[6](C[6]N[6]CC)(C[6]S[6]HH)(OH)(H){1|C<4>,1|S<4>}	C(C[6]C[6]N[6]C)(OC)(O)	108.4230	7.825	2	108.4230	61.228	2	108.4230	61.228	2	108.4230	61.228	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:3:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2{1|H<1>,3|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.9395	1.510	2	109.9395	2.279	2	109.9395	2.279	2	109.9395	2.279	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:4:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:C-3:C-4:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CC)(H){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	110.1610	0.000	1	110.1610	0.000	1	110.1610	0.000	1	110.1610	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:4:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-3:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH){1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	108.8410	0.000	1	108.8410	0.000	1	108.8410	0.000	1	108.8410	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:4:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-3:C-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH){1|C<3>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CC)(H)2{1|H<1>,2|O<1>,3|C<4>}	C(C[6]C[6]2C)(C[5]C[5]2)(O)	109.2290	0.000	1	109.2290	0.000	1	109.2290	0.000	1	109.2290	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:3:4:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]O)(CCHH)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]O)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	105.8470	0.000	1	105.8470	0.000	1	105.8470	0.000	1	105.8470	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:2:4:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:O[6]-2:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO)	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO){4|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]C[6]CC)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC[6])(O)	113.1365	1.910	2	113.1365	3.648	2	113.1365	3.648	2	113.1365	3.648	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:3:4:3:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:C[6]-3:C[6]-4:C-3:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[5,6]O)(CH3)(CCH)	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[5,6]O)(CH3)(CCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHH)(H)	111.0010	0.000	1	111.0010	0.000	1	111.0010	0.000	1	111.0010	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO){1|C<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6]2C)(NCH)(O)	109.5050	0.000	1	109.5050	0.000	1	109.5050	0.000	1	109.5050	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH)(CCO){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(CCHH)(O)	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:2:1:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HO)(C[6]O[6]C)(CH3)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]O[6]C)(CH3)(CCO){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(OH)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2C)(CH3)(O)	107.9040	0.454	2	107.9040	0.206	2	107.9040	0.206	2	107.9040	0.206	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CH3)(CCH)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(CCC)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CH3)(CCH){2|C<4>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2C)(CCC)(H)	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:3:2:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:C[6]-4:C[6]-3:N-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]N)(C[6]C[6]Cl)(CH3)(CCH)	C[6](C[6a]C[5,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(NC)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6a]C[6]N)(C[6]C[6]Cl)(CH3)(CCH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6](C[6a]C[5,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(NC){1|Cl<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(CHH)(H)	108.5240	0.000	1	108.5240	0.000	1	108.5240	0.000	1	108.5240	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:3:3:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(CH3)(CCH)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]O)(CH3)(CCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(CHH)(H)	113.3250	0.000	1	113.3250	0.000	1	113.3250	0.000	1	113.3250	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:S-2:O-1:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CH3)(COS)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CHHN)(H)	C(C[6]C[6]2C)(SC[6a])(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CH3)(COS){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CHHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(SC[6a])(O)	110.4630	0.000	1	110.4630	0.000	1	110.4630	0.000	1	110.4630	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:2:1:1:	4:3:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO)	C[6](C[6]N[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]C)(NCH)(O)	106.0520	0.000	1	106.0520	0.000	1	106.0520	0.000	1	106.0520	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[5,6]C[6a]C)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[6](C[6]C[5,6]C[6a]C)(C[6]C[6]C)(H)2{1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	106.2990	0.000	1	106.2990	0.000	1	106.2990	0.000	1	108.5230	4.321	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]C)(H)2{1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	110.4170	0.000	1	110.4170	0.000	1	110.4170	0.000	1	108.5230	4.321	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO)	C[6](C[6]N[6]CC)(C[6]C[6]O)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]N[6]CC)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]N[6]C)(OC)(O)	108.8530	0.000	1	108.8530	0.000	1	108.8530	0.000	1	108.5230	4.321	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO)	C[6](C[6]C[6]CC)(N[6]C[6]C)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,2|H<1>}	C(C[6]C[6]2C)(NHH)(O)	114.1010	0.000	1	114.1010	0.000	1	114.1010	0.000	1	114.1010	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:3:2:1:	4:2:1:	C[6]-4:C[6a]-3:C[6]-4:C-3:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	C[6](C[6]C[6a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H){5|C<3>,6|H<1>}	C(C[6]C[6a]C[6]2)(OC)(O)	109.3840	0.000	1	109.3840	0.000	1	109.3840	0.000	1	109.3840	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:1:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]O)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2	C(C[6]C[6]N[6]C)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]O)(CH3)(CHH){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]C)(H)2	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	C[6](C[6]C[6,6]C[5a]C)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]C[5a]C)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	108.6228	2.096	5	108.1927	4.624	6	108.1927	4.624	6	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	C[6](C[6]C[6,6]C[5a]C)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6]C[5a]C)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	106.0420	0.000	1	108.1927	4.624	6	108.1927	4.624	6	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	114.2820	0.000	1	114.2820	0.000	1	111.4886	3.957	5	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO){2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.8645	0.131	2	110.8645	0.017	2	111.4886	3.957	5	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|O<1>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.7160	2.456	2	110.7160	6.034	2	111.4886	3.957	5	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>}	C(C[6]C[6]2C)(OC)(O)	110.3360	4.527	2	110.3360	20.493	2	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.0710	0.000	1	110.0710	0.000	1	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	109.7710	0.000	1	110.0925	0.207	2	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	110.4140	0.000	1	110.0925	0.207	2	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.3230	0.000	1	109.0180	2.629	3	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.5280	0.000	1	109.0180	2.629	3	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|I<1>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	107.2030	0.000	1	109.0180	2.629	3	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.6420	0.000	1	108.6420	0.000	1	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.8200	0.000	1	109.8200	0.000	1	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.3710	0.000	1	109.3710	0.000	1	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO){1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	111.3840	0.000	1	111.3840	0.000	1	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO){1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OH)(O)	108.4065	0.402	2	108.4065	0.162	2	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO){1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.8585	1.162	2	107.8585	1.350	2	109.3581	2.830	16	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO)	C[6](C[6]N[6]CC)(C[6]O[6]CH)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]N[6]CC)(C[6]O[6]CH)(H)2{1|C<3>,1|H<1>}	C(C[6]C[6]N[6]C)(OC)(O)	108.4690	0.000	1	108.4690	0.000	1	108.4690	0.000	1	109.4570	4.176	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[5,6]H)(CH3)(CCO)	C[6](C[6,6]C[5,6]C[6]2)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[5,6]H)(CH3)(CCO){2|C<3>,2|C<4>}	C[6](C[6,6]C[5,6]C[6]2)(C[6]C[6]CC)(H)2{1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(CCH)(O)	105.8927	1.108	3	105.8927	1.227	3	105.8927	1.227	3	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[4,6]O)(CH3)(CCH)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(Cl)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]ClH)(C[6]C[4,6]O)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(Cl)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(CHH)(H)	111.1305	0.141	2	111.1305	0.020	2	111.6404	0.682	5	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[5,6]N)(CH3)(CCH)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]ClH)(C[6]C[5,6]N)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	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>}	C(C[6]C[6]2C)(CHH)(H)	111.6530	0.000	1	111.6530	0.000	1	111.6404	0.682	5	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[6,6]O)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(Cl)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]ClH)(C[6]C[6,6]O)(CH3)(CCH){2|C<4>,3|H<1>}	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>}	C(C[6]C[6]2C)(CHH)(H)	111.2270	0.000	1	111.2270	0.000	1	111.6404	0.682	5	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[6]O)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]O)(CH3)(CCH){1|C<3>,1|C<4>,3|H<1>}	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>}	C(C[6]C[6]2C)(CHH)(H)	113.0610	0.000	1	113.0610	0.000	1	111.6404	0.682	5	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	110.5180	0.000	1	110.5180	0.000	1	109.0503	3.722	3	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(CCH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CCH)(H)	108.3165	2.053	2	108.3165	4.214	2	109.0503	3.722	3	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO)	C[6](C[6]C[6]CC)(C[6]N[6]HH)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO){1|N<3>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>}	C(C[6]C[6]2C)(NHH)(O)	109.4900	0.000	1	109.4900	0.000	1	109.4900	0.000	1	109.3768	6.818	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(CCO){2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CCHH)(O)	103.6980	0.000	1	103.6980	0.000	1	103.6980	0.000	1	106.1380	11.907	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-3:S-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4: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)(C[6]C[6]HO)(H)2	C(C[6]C[6]2S)(CH3)(O)	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)(C[6]C[6]HO)(H)2{1|C<3>,1|N<3>,1|O<1>}	C(C[6]C[6]2S)(CH3)(O)	108.5780	0.000	1	108.5780	0.000	1	108.5780	0.000	1	106.1380	11.907	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH){1|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.4590	0.000	1	108.4590	0.000	1	108.4590	0.000	1	109.9720	4.578	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:3:1:	4:3:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	111.4850	0.000	1	111.4850	0.000	1	111.4850	0.000	1	109.9720	4.578	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:3:1:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(CCCO)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CCCO)(O)	104.2560	0.000	1	104.2560	0.000	1	104.2560	0.000	1	104.2560	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:3:2:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6,6]-4:C[6]-4:C-3:C-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]O)(CH3)(CCH)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]CC)(C[6]C[6]O)(CH3)(CCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2C)(CHH)(H)	108.8290	0.000	1	108.8290	0.000	1	108.8290	0.000	1	109.8065	1.911	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:3:2:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH)	C(C[6]C[6]2C)(CCC)(H)	C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3)(CCH){2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CCC)(H)	110.7840	0.000	1	110.7840	0.000	1	110.7840	0.000	1	109.8065	1.911	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2C)(OC)(O)	109.7730	0.000	1	109.7730	0.000	1	109.7730	0.000	1	109.7730	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-3:C-4:C-3:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[6]C[6]2C)(CCH)(H)	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	107.2970	14.376	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:4:1:	4:3:1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CCHH)(H)	C(C[6]C[6]N[6]C)(CHS)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CCH){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]C)(CHS)(H)	104.6160	0.000	1	104.6160	0.000	1	104.6160	0.000	1	107.2970	14.376	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2C)(CCCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(CCO){1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CCCH)(O)	105.9060	0.000	1	105.9060	0.000	1	105.9060	0.000	1	105.9060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:3:4:3:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)(CCO){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CH3)(O)	114.8620	0.000	1	114.8620	0.000	1	114.8620	0.000	1	114.8620	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:2:3:	4:2:1:1:	4:1:1:	C[6]-4:C-4:O[6]-2:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO)	C[6](C[6]O[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO){1|O<2>,2|C<4>}	C[6](C[6]O[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	C(C[6]C[6]O[6]C)(H)(O)	111.5760	0.856	2	111.5760	0.732	2	111.5760	0.732	2	111.5760	0.732	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	2:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2{1|C<2>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	113.8437	0.707	3	113.8437	0.500	3	113.8437	0.500	3	113.8437	0.500	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	2:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	111.2615	1.993	2	111.2615	3.973	2	111.2615	3.973	2	111.2615	3.973	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	2:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	110.1750	0.000	1	110.1750	0.000	1	110.1750	0.000	1	110.1750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	2:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H){2|C<3>}	C[6](O[6]C[6,6a])(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	2:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	O[6]-2:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]CH)(CHHS)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H){1|S<2>,3|C<3>}	C[6](O[6]C[5a,6])(C[6]C[6]CH)(CHHS)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:2:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	N[5]-3:C[6]-4:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H)	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H){1|O<2>,3|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:2:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	108.3170	0.000	1	108.3170	0.000	1	108.3170	0.000	1	108.3170	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:2:4:4:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[6]-2:C[6]-4:C-4:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H)	C[6](C[5a]C[5a,6a]C[5a])(S[6]C[6,6a])(C[6]C[6]CH)(CF3)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H){4|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(S[6]C[6,6a])(C[6]C[6]CH)(CF3){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.5650	0.498	2	111.5650	0.248	2	111.5650	0.248	2	111.5650	0.248	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	109.0940	0.000	1	109.0940	0.000	1	110.4095	3.461	2	110.4095	3.461	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C(C[6]C[6]2H)(H)(O)	111.7250	0.000	1	111.7250	0.000	1	110.4095	3.461	2	110.4095	3.461	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:F-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F){1|S<4>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2F)(OC)(O)	115.5480	0.000	1	115.5480	0.000	1	115.5480	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	111.1557	1.786	3	111.1557	3.191	3	110.3494	3.265	5	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<2>,2|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	108.1910	0.000	1	108.1910	0.000	1	110.3494	3.265	5	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H)	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H){1|S<2>,3|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.0890	0.000	1	110.0890	0.000	1	110.3494	3.265	5	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,2|O<2>,4|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]C[6]CH)(H){1|B<3>,1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.5390	0.000	1	110.5390	0.000	1	110.6485	0.024	2	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){4|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	110.7580	0.000	1	110.7580	0.000	1	110.6485	0.024	2	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|P<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	107.1670	0.000	1	107.1670	0.000	1	107.1670	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H)	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H){1|H<1>,1|O<2>,6|C<3>}	C[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	107.9530	0.000	1	107.9530	0.000	1	107.9530	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H)	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,3|C<3>}	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,4|C<3>,5|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.4670	0.000	1	111.4670	0.000	1	111.4670	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H)	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.3810	0.000	1	109.3810	0.000	1	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.3230	0.000	1	110.3230	0.000	1	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H){2|H<1>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C(C[6]C[6]2H)(OH)(O)	107.8240	0.000	1	107.8240	0.000	1	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.9350	0.718	2	110.6637	0.479	3	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OH)(O)	110.1210	0.000	1	110.6637	0.479	3	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.7640	0.000	1	109.7830	2.077	2	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.8020	0.000	1	109.7830	2.077	2	109.8856	1.367	8	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(H)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]N[6]CH)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	111.2460	0.000	1	111.2460	0.000	1	111.2460	0.000	1	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	C[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	C[6](C[5,6]C[5,6]S[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	C[6](C[5,6]C[5,6]S[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H){2|C<3>,2|H<1>,2|O<1>,3|C<4>}	C(C[6]C[6]S[6]H)(OC)(O)	112.7005	0.515	2	112.7005	0.266	2	112.7005	0.266	2	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	N[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H){2|C<3>,2|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	109.6275	0.156	2	109.6275	0.024	2	109.6275	0.024	2	110.4913	3.521	25	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,2|N<3>,4|C<3>,4|H<1>}	C(C[6]C[6]2H)(CCH)(O)	107.9840	0.000	1	107.9840	0.000	1	107.9840	0.000	1	109.2560	2.294	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){2|H<1>,6|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C(C[6]C[6]2H)(COO)(O)	107.5320	0.000	1	107.5320	0.000	1	107.5320	0.000	1	109.2560	2.294	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:S-1:	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H)	C[6](C[6]C[5,6]C)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H){1|C<4>,6|C<3>}	C[6](C[6]C[5,6]C)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,2|H<1>,2|N<3>,3|C<3>}	C(C[6]C[6]2H)(NC[6a]H)(S)	110.6775	0.722	2	110.6775	0.521	2	110.6775	0.521	2	109.2560	2.294	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:3:1:	C[6]-4:S[6]-4:C-3:H-1:	N[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H)	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H){3|C<3>,3|C<4>}	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]S[6]CH)(H){2|C<3>,2|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	109.4090	0.000	1	109.4090	0.000	1	109.4090	0.000	1	109.2560	2.294	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,2|C<3>,2|H<1>,2|N<3>,3|C<4>}	C(C[6]C[6]2H)(CH3)(O)	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	110.7577	2.749	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(O)	112.3070	0.001	2	112.3793	0.016	3	112.3793	0.016	3	110.7577	2.749	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<2>,2|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(O)	112.5240	0.000	1	112.3793	0.016	3	112.3793	0.016	3	110.7577	2.749	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<2>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6]2H)(CH3)(O)	109.0863	0.512	4	109.0863	0.262	4	109.0863	0.262	4	110.7577	2.749	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){4|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	112.1450	0.000	1	112.1450	0.000	1	112.1450	0.000	1	110.7577	2.749	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H){1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.5060	0.457	2	111.5060	0.209	2	111.5060	0.209	2	111.5060	0.209	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H){1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH){4|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5,6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:N-3:S-1:	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H)	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(OH)	C(C[6]C[6]2H)(NC[6a]H)(S)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H){1|C<4>,6|C<3>}	C[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]CH)(OH){1|C<4>,1|N<3>,4|C<3>,5|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(S)	112.5115	0.156	2	112.5115	0.024	2	112.5115	0.024	2	112.5115	0.024	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:3:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H){1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CH)(OH){4|C<3>,4|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.6360	1.021	2	110.6360	1.043	2	110.6360	1.043	2	109.9822	1.632	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.5530	0.000	1	109.5530	0.000	1	110.2605	1.001	2	109.9822	1.632	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H){3|C<3>}	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(H)2{1|N<3>,1|S<2>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.9680	0.000	1	110.9680	0.000	1	110.2605	1.001	2	109.9822	1.632	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5,6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H){3|C<3>}	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]CH)(H)2{1|S<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.1180	0.000	1	108.1180	0.000	1	108.1180	0.000	1	109.9822	1.632	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H)	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H){1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H){1|O<2>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	110.4890	2.777	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H){2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	108.5880	0.000	1	108.5880	0.000	1	108.5880	0.000	1	110.4890	2.777	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:1:1:	C[6]-4:N[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(O)2	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	110.4890	2.777	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H)	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2)(C[6]C[5,6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	108.7810	1.075	2	108.7810	1.155	2	108.7810	1.155	2	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(H)2{1|C<4>,1|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.2173	2.097	3	110.2173	4.399	3	110.2173	4.399	3	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]C[6a])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[6](C[6]C[5,6]C[6a])(C[6]C[5,6]CH)(H)2{1|C<4>,5|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.1150	0.000	1	112.1150	0.000	1	111.6520	0.429	2	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|N<3>,2|O<1>,4|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[5,6]CH)(H)2{1|H<1>,5|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.1890	0.000	1	111.1890	0.000	1	111.6520	0.429	2	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H)	C[6](N[6,6]C[6,6]S[6])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[5,6]CH)(H)2{1|O<2>,2|O<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.0565	1.023	2	109.0565	1.047	2	109.0565	1.047	2	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(NN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H){1|O<2>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(NN)(H)	110.4890	0.000	1	110.4890	0.000	1	110.4890	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	114.8390	0.000	1	114.8390	0.000	1	114.8390	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{2|Br<1>,1|C<3>,3|O<2>}	C(C[6]C[6]2H)(OC)(O)	109.7540	0.000	1	109.7540	0.000	1	109.7540	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.5580	0.000	1	109.5580	0.000	1	110.9657	2.500	4	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.4180	0.000	1	111.4180	0.000	1	110.9657	2.500	4	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	113.0020	0.000	1	113.0020	0.000	1	110.9657	2.500	4	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.8850	0.000	1	109.8850	0.000	1	110.9657	2.500	4	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:Br-1:Br-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2{1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]C[6a])(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.4140	0.000	1	109.4140	0.000	1	110.2184	3.589	5	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	111.3370	0.000	1	111.3370	0.000	1	110.2184	3.589	5	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	107.2430	0.000	1	107.2430	0.000	1	110.2184	3.589	5	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.3710	0.000	1	111.3710	0.000	1	110.2184	3.589	5	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]N)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,3|C<3>}	C[6](C[6]C[5,6]N)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,2|N<3>}	C(C[6]C[6]2H)(OC)(O)	111.7270	0.000	1	111.7270	0.000	1	110.2184	3.589	5	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H){1|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]CH)(H)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	114.9180	0.000	1	114.9180	0.000	1	114.9180	0.000	1	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	114.6070	0.000	1	114.6070	0.000	1	111.6757	6.445	3	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	110.2100	0.000	2	110.2100	0.000	2	111.6757	6.445	3	110.6882	4.263	27	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(H)2{1|C<4>,5|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	107.3430	0.656	4	107.3430	0.431	4	107.3430	0.431	4	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[5,6]CH)(H)2{1|C<4>,5|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H){1|C<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	110.6950	1.185	2	110.6950	1.404	2	110.6950	1.404	2	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{3|H<1>,4|C<4>}	C(C[6]C[6]2H)(CC[6a]H)(H)	112.4865	0.135	2	112.4865	0.018	2	112.4865	0.018	2	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.3950	0.000	1	111.3950	0.000	1	111.3950	0.000	1	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(O)	109.6030	0.000	1	109.6030	0.000	1	109.6030	0.000	1	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	108.5220	0.000	1	108.5220	0.000	1	108.5220	0.000	1	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	110.8650	0.000	1	110.8650	0.000	1	110.8650	0.000	1	109.7877	4.166	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	109.2485	1.293	2	110.9802	5.254	5	110.9802	5.254	5	110.9802	5.254	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	111.1425	1.855	2	110.9802	5.254	5	110.9802	5.254	5	110.9802	5.254	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(H)2{3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	114.1190	0.000	1	110.9802	5.254	5	110.9802	5.254	5	110.9802	5.254	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H)	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6,6]CH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	110.1047	4.649	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[5,6]C[5,5]C[5,6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,5]C[5,6])(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	111.2130	0.000	1	111.2130	0.000	1	108.7203	4.787	3	110.1047	4.649	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)2{1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	107.4740	0.503	2	107.4740	0.253	2	108.7203	4.787	3	110.1047	4.649	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(CCHH)(O)	110.3860	0.000	1	110.3860	0.000	1	111.4220	2.147	2	110.1047	4.649	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(O)	112.4580	0.000	1	112.4580	0.000	1	111.4220	2.147	2	110.1047	4.649	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	115.3730	0.000	1	115.3730	0.000	1	115.3730	0.000	1	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>}	C[6](C[6]C[5,6]O)(C[6]C[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	109.7070	0.000	2	109.7070	0.000	2	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.0400	2.112	4	113.0400	4.460	4	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]C[6]CH)(H)2{4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.7950	0.000	1	110.7950	0.000	1	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]N)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6](C[6]C[6,6]N)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	114.1905	0.110	2	114.1905	0.012	2	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.7620	0.000	1	112.2710	4.554	2	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	113.7800	0.000	1	112.2710	4.554	2	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[5]C[6])(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.1790	0.000	2	114.1790	0.000	2	112.5885	4.082	13	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H)	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	115.7415	0.308	2	115.7415	0.095	2	115.7415	0.095	2	113.1566	4.770	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.7910	0.216	2	108.7910	0.047	2	109.7113	2.564	3	109.2912	1.985	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.5520	0.000	1	111.5520	0.000	1	109.7113	2.564	3	109.2912	1.985	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	N[5]-3:C[6]-4:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|S<2>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	107.7990	0.000	1	107.7990	0.000	1	107.7990	0.000	1	109.2912	1.985	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.5230	0.000	1	109.5230	0.000	1	109.5230	0.000	1	109.2912	1.985	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C-2:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H){2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CC)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	111.3517	0.406	3	111.3517	0.165	3	111.3517	0.165	3	110.9907	0.631	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H){1|S<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	109.9080	0.000	1	109.9080	0.000	1	109.9080	0.000	1	110.9907	0.631	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(OC)(H)	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>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]ClC)(OC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2Cl)(OC[6])(O)	110.6830	0.000	1	110.6830	0.000	1	110.6830	0.000	1	109.8650	1.029	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:F-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(OH)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F){1|S<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CF)(OH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2F)(OC)(O)	109.3150	0.000	1	109.3150	0.000	1	109.3150	0.000	1	109.8650	1.029	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.9290	0.000	1	108.9290	0.000	1	108.9290	0.000	1	109.8650	1.029	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.2100	0.000	1	111.2100	0.000	1	110.1990	2.044	2	109.8650	1.029	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.1880	0.000	1	109.1880	0.000	1	110.1990	2.044	2	109.8650	1.029	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	110.5780	0.472	3	110.5780	0.223	3	110.5780	0.223	3	109.9182	5.275	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(OH)(H){1|S<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	105.9800	0.000	1	105.9800	0.000	1	105.9800	0.000	1	109.9182	5.275	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	109.9182	5.275	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(OC)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H){5|C<3>}	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(OC)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	110.5190	0.000	1	110.5190	0.000	1	110.5190	0.000	1	110.5190	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H){2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(OH)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	112.4008	1.180	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4940	0.000	1	111.9895	0.509	2	111.9895	0.509	2	112.4008	1.180	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.4850	0.000	1	111.9895	0.509	2	111.9895	0.509	2	112.4008	1.180	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	112.4008	1.180	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:2:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-2:C-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CN)2	C(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|H<1>,3|C<3>}	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(C[6]C[6]2H)(CC[6a]N)(H)	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.8670	0.000	1	108.8670	0.000	1	108.8670	0.000	1	109.2998	0.125	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	109.4300	0.000	1	109.4447	0.109	6	109.4447	0.109	6	109.2998	0.125	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	109.4476	0.370	5	109.4447	0.109	6	109.4447	0.109	6	109.2998	0.125	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.0815	0.211	2	109.0815	0.045	2	109.0815	0.045	2	109.2998	0.125	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H){3|C<3>,3|H<1>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]H)(H){1|H<1>,1|N<3>,2|C<3>,4|C<4>}	C(C[6]C[6]2H)(H)(O)	108.8780	0.000	1	108.8780	0.000	1	108.8780	0.000	1	110.2297	2.892	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	112.1770	0.000	1	112.1770	0.000	1	111.6545	0.546	2	110.2297	2.892	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	111.1320	0.000	1	111.1320	0.000	1	111.6545	0.546	2	110.2297	2.892	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]O[6]C)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]O[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	108.7320	0.000	1	108.7320	0.000	1	108.7320	0.000	1	110.2297	2.892	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]CH)(C[6a]C[6a]2)(H)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]CH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C(C[6]C[3,6]C[6]H)(OC)(O)	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	107.7090	0.000	1	107.7090	0.000	1	107.7090	0.000	1	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:C[6a]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]CH)(C[6a]C[6a]2)(H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:B[5]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(B[5]O[5]2)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,2|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(B[5]O[5]2)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.0100	0.000	1	110.0100	0.000	1	110.0100	0.000	1	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NC[6a]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NC[6a]H)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	108.7910	0.000	1	108.7910	0.000	1	108.7910	0.000	1	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.2550	0.000	1	111.2550	0.000	1	110.7038	0.499	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.5510	0.000	1	109.5510	0.000	1	110.7038	0.499	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]C)(H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.7955	0.053	2	110.6297	0.084	3	110.7038	0.499	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.2980	0.000	1	110.6297	0.084	3	110.7038	0.499	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.5280	0.000	1	111.5280	0.000	1	110.7038	0.499	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]C)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	109.6530	1.411	4	109.6530	1.991	4	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.4510	0.000	1	108.8017	1.661	7	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	106.2740	0.000	1	108.8017	1.661	7	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>,2|C<3>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	108.0830	0.000	1	108.8017	1.661	7	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.3820	0.670	3	108.8017	1.661	7	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<2>,1|S<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.6580	0.000	1	108.8017	1.661	7	109.1113	1.779	11	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,3|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	111.5440	0.000	1	113.5365	7.940	2	111.6748	6.771	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	115.5290	0.000	1	113.5365	7.940	2	111.6748	6.771	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6a]C[6a]N[6a])(C[6]S[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]N[6a])(C[6]S[6]CH)(N[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C(C[6]C[6]S[6]H)(OC)(O)	110.7440	2.274	4	110.7440	5.173	4	111.6748	6.771	6	110.1610	3.680	28	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	109.3140	0.000	1	109.3140	0.000	1	109.3140	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHS)(H){1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.2960	0.000	1	112.2960	0.000	1	114.2360	7.527	2	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(NN[5]C)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H){2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(NN[5]C)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CHH)(H)	116.1760	0.000	1	116.1760	0.000	1	114.2360	7.527	2	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	110.9810	0.000	1	110.9810	0.000	1	110.9810	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[5,6]C[6])(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]C[6])(C[6]C[6]CH)(C[6]C[6]C)(H){2|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2H)(CCC)(H)	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(COO)(O)	109.2210	0.000	1	109.2210	0.000	1	109.2210	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]C)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]C)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(CCH)(H)	109.0970	0.000	1	109.0970	0.000	1	111.1190	2.348	4	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(CCH)(H)	112.6310	0.000	1	111.7425	1.579	2	111.1190	2.348	4	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2H)(CCH)(H)	110.8540	0.000	1	111.7425	1.579	2	111.1190	2.348	4	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[6]H)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.8940	0.000	1	111.8940	0.000	1	111.1190	2.348	4	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:3:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]S[6]CH)(N[6]C[6]H)(H){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	112.5340	0.000	1	112.5340	0.000	1	112.5340	0.000	1	111.4952	4.715	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(NHP)(H){1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	114.2040	0.000	1	114.2040	0.000	1	114.2040	0.000	1	112.2162	3.194	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	110.2530	0.000	1	110.2530	0.000	1	110.4605	0.086	2	112.2162	3.194	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H){5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]C)(H){1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	110.6680	0.000	1	110.6680	0.000	1	110.4605	0.086	2	112.2162	3.194	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H){2|C<3>,2|H<1>}	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	112.9780	1.189	2	112.9780	1.415	2	112.9780	1.415	2	112.2162	3.194	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]O)(H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.6350	0.000	1	111.6350	0.000	1	110.4470	2.823	2	111.2118	1.629	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5a]C[6]H)2(CCC)(H)	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5a]C[6]H)2(CCC)(H){2|N<3>,3|C<3>,3|H<1>}	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]H)(H){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	109.2590	0.000	1	109.2590	0.000	1	110.4470	2.823	2	111.2118	1.629	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]2)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]2)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.6930	0.000	1	110.6930	0.000	1	110.6930	0.000	1	111.2118	1.629	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	112.2360	0.395	2	112.2360	0.156	2	112.2360	0.156	2	111.2118	1.629	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:1:	4:4:4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,3|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)2	113.0110	0.000	2	113.0110	0.000	2	113.0110	0.000	2	113.0110	0.000	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(OH){2|C<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.6060	0.478	2	112.6060	0.228	2	112.1767	0.667	3	112.1767	0.667	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(OH){2|C<3>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.3180	0.000	1	111.3180	0.000	1	112.1767	0.667	3	112.1767	0.667	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]O)(CN)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	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(C[6]C[6]2H)(CHH)(H)	112.8730	1.505	2	112.8730	2.264	2	112.8730	2.264	2	112.8730	2.264	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:3:4:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6]-4:H-1:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CH3)	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]H)(CH3){3|C<3>,5|H<1>}	C(C[6]C[6]2H)(H)2	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CH3)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.7700	0.000	1	111.7700	0.000	1	111.7700	0.000	1	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	116.5345	0.777	2	116.5345	0.604	2	116.5345	0.604	2	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.4560	0.000	1	112.4560	0.000	1	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	107.8733	0.853	3	107.8733	0.728	3	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.8637	1.070	3	108.5170	1.244	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	107.4770	0.000	1	108.5170	1.244	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	110.5570	1.385	4	110.5570	1.918	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.8373	1.554	3	110.2724	6.310	5	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.8500	0.000	1	110.2724	6.310	5	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	114.0000	0.000	1	110.2724	6.310	5	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	111.9355	2.291	4	111.9355	5.251	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.1993	3.949	3	109.2772	13.799	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	106.5110	0.000	1	109.2772	13.799	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	111.7880	2.715	4	111.7880	7.373	4	110.1978	6.221	29	110.6430	8.104	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	110.5170	0.095	2	110.5170	0.009	2	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]S[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|S<2>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]S[6]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	109.3870	0.000	1	109.3870	0.000	1	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|Cl<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	107.8410	0.000	1	107.8410	0.000	1	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	110.2090	0.000	1	110.1060	0.021	2	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(H)(O)	110.0030	0.000	1	110.1060	0.021	2	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|Cl<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	108.2640	0.000	1	109.4600	1.178	3	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|Cl<1>,1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(H)(O)	110.0580	0.458	2	109.4600	1.178	3	109.6504	0.969	9	109.6504	0.969	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]C[5a])(C[6]C[5,6]CH)(CH3)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,5|C<3>}	C[6](C[6]C[5,6]C[5a])(C[6]C[5,6]CH)(CH3)(H){1|C<4>,1|S<2>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H)	C[6](N[6]C[5,5,3x6]H)(C[6]C[6,6]CH)(CH3)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[5,5,3x6]H)(C[6]C[6,6]CH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[6]C[6,6]C[6]H)(OC)(O)	114.2460	0.000	1	114.2460	0.000	1	114.2460	0.000	1	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:F-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F)	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HH)(H)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F){3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CF)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2F)(OC)(O)	108.5480	0.000	1	108.5480	0.000	1	108.5480	0.000	1	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H){1|S<2>,2|C<3>,4|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	112.8120	0.000	1	112.8120	0.000	1	114.0650	2.110	3	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[5a]N[5a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|H<1>}	C[6](C[5a]N[5a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	114.6915	1.365	2	114.6915	1.864	2	114.0650	2.110	3	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	107.5890	0.518	2	108.3030	1.663	3	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.7310	0.000	1	108.3030	1.663	3	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.2563	1.670	3	109.2563	2.791	3	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.9690	0.000	1	108.9690	0.000	1	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.7510	0.000	2	114.7510	0.000	2	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,2|C<3>,6|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.5490	0.000	1	113.5490	0.000	1	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(H){2|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)2(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.2350	1.186	4	110.2350	1.406	4	110.4027	6.168	14	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[5]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H)	C[6](N[6]C[6,6a]H)(C[5]C[5]2Fe)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[6](N[6]C[6,6a]H)(C[5]C[5]2Fe)(C[6]C[6]CH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:2:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	110.7640	0.000	1	110.7640	0.000	1	110.7640	0.000	1	111.1180	6.520	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H){1|O<2>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(CC[5a]HH)(H)	C(C[6]C[6]2H)(CC[5a]H)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6](C[6]N[5,6]O)(C[6]C[6]CH)(CC[5a]HH)(H){1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CC[5a]H)(H)	118.3450	0.000	2	118.3450	0.000	2	118.3450	0.000	2	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(COO)(O)	113.5350	0.000	1	113.5350	0.000	1	113.5350	0.000	1	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]HH)(H)	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H){1|N<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]N[6]HH)(H){1|F<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(O)	109.3130	0.000	1	109.3130	0.000	1	109.3130	0.000	1	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	N[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H)	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](N[6]C[6,6]C)(C[6]C[6]CH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	109.8140	0.000	1	109.8140	0.000	1	109.8140	0.000	1	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[6]-4:S[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	111.5930	0.000	1	111.5930	0.000	1	111.5930	0.000	1	112.8500	16.492	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:3:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-3:O-2:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	112.2490	0.478	2	112.2490	0.228	2	112.2490	0.228	2	112.2490	0.228	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)2(CCO)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CH3)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[6]C[6]2H)(CH3)(O)	113.1740	0.000	1	113.1740	0.000	1	113.1740	0.000	1	111.9460	4.516	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HN)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	108.8010	0.000	1	108.8010	0.000	1	110.6550	6.875	2	111.9460	4.516	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,2|C<2>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(CH3)(O)	112.5090	0.000	1	112.5090	0.000	1	110.6550	6.875	2	111.9460	4.516	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H){3|C<3>,4|H<1>}	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>}	C(C[6]C[6]2H)(CH3)(O)	113.3000	0.000	1	113.3000	0.000	1	113.3000	0.000	1	111.9460	4.516	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5a]C[6]H)2(CCC)(H)	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5a]C[6]H)2(CCC)(H){2|N<3>,3|C<3>,3|H<1>}	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0750	0.000	1	115.0750	0.000	1	115.0750	0.000	1	112.9585	6.211	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCCH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCCH)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.8345	0.767	2	110.8345	0.589	2	110.8345	0.589	2	112.9585	6.211	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5]C[6])(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,2|H<1>}	C[6](C[6]C[5]C[6])(C[6]C[6]CH)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0900	0.000	1	115.0900	0.000	1	115.0900	0.000	1	112.9585	6.211	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.8390	1.718	3	109.4884	2.872	7	109.4456	2.425	13	109.4456	2.425	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.9755	1.743	4	109.4884	2.872	7	109.4456	2.425	13	109.4456	2.425	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	108.8162	0.685	4	108.8162	0.469	4	109.4456	2.425	13	109.4456	2.425	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.3430	0.000	1	112.3430	0.000	1	109.4456	2.425	13	109.4456	2.425	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.7660	0.000	1	108.7660	0.000	1	109.4456	2.425	13	109.4456	2.425	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HO)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H){1|H<1>,1|O<2>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HO)(OH){4|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.6430	0.000	1	111.6430	0.000	1	111.1520	0.482	2	111.3877	3.593	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H){3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6610	0.000	1	110.6610	0.000	1	111.1520	0.482	2	111.3877	3.593	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CClHH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	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>}	C(C[6]C[6]2H)(OC)(O)	113.8680	0.000	1	113.8680	0.000	1	111.6235	10.076	2	111.3877	3.593	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	N[5a,6]-3:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	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>}	C(C[6]C[6]2H)(OC)(O)	109.3790	0.000	1	109.3790	0.000	1	111.6235	10.076	2	111.3877	3.593	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[5]C[5,5]C[5])(C[6]C[6]CH)2(OH)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	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(C[6]C[6]2H)(CHH)(H)	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:4:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(CH3)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.9225	0.298	2	109.9225	0.089	2	109.9225	0.089	2	109.9225	0.089	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]ClC)(CH3)2	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>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]ClC)(CH3)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2Cl)(OC)(O)	114.6790	0.000	1	114.6790	0.000	1	114.6790	0.000	1	114.6790	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3){3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.6110	0.000	1	114.6110	0.000	1	114.6110	0.000	1	115.6902	0.997	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0740	0.000	1	115.0740	0.000	1	116.0500	0.719	3	115.6902	0.997	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	3:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(CCHH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	116.5380	0.098	2	116.5380	0.010	2	116.0500	0.719	3	115.6902	0.997	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:1:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6]N[6]CH)(S[6]C[6])(H)2	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]N[6]CH)(S[6]C[6])(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(O)2	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	110.8000	0.000	1	110.8000	0.000	1	113.2593	4.764	3	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	114.0120	0.000	1	114.0120	0.000	1	113.2593	4.764	3	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H){1|O<1>,5|C<3>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(H)2{4|C<3>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	114.9660	0.000	1	114.9660	0.000	1	113.2593	4.764	3	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(CHH)(H)	111.8670	0.000	1	111.8670	0.000	1	111.2635	0.728	2	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	110.6600	0.000	1	110.6600	0.000	1	111.2635	0.728	2	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H){2|C<3>}	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	111.6657	6.803	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H)	C[6](C[6]C[5,6]CH)(O[6]C[5,6])(H)2	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[5,6]CH)(O[6]C[5,6])(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	113.7843	1.514	4	113.7843	2.293	4	113.7843	2.293	4	112.4161	4.330	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H){3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2{1|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	112.4161	4.330	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	111.0930	0.352	2	111.0930	0.124	2	111.0930	0.124	2	112.4161	4.330	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.4780	0.000	1	111.4780	0.000	1	111.4780	0.000	1	111.4780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC[6])(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H){2|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC[6])(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.7957	1.304	3	112.7957	1.699	3	112.7957	1.699	3	112.7957	1.699	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H){1|C<3>,1|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(CHH)	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:N-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.7230	0.000	1	112.7230	0.000	1	112.1207	0.317	3	112.1207	0.317	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2H)(OH)(O)	111.6070	0.000	1	111.6070	0.000	1	112.1207	0.317	3	112.1207	0.317	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.0320	0.000	1	112.0320	0.000	1	112.1207	0.317	3	112.1207	0.317	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CC3)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CC3)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(NCH)(O)	114.6220	0.000	1	114.6220	0.000	1	114.0825	0.582	2	114.0825	0.582	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(NCC)(O)	113.5430	0.000	1	113.5430	0.000	1	114.0825	0.582	2	114.0825	0.582	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CF3)(OH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H){1|C<4>,2|C<3>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CF3)(OH){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	113.3520	0.000	1	113.3520	0.000	1	113.3520	0.000	1	112.1690	0.978	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){4|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.9480	0.000	1	110.9480	0.000	1	111.7747	0.533	3	112.1690	0.978	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(OH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.0440	0.000	1	112.0440	0.000	1	111.7747	0.533	3	112.1690	0.978	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H){1|C<4>,1|H<1>,1|I<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	112.3320	0.000	1	112.3320	0.000	1	111.7747	0.533	3	112.1690	0.978	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CH3)(OH)	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H){1|C<4>,2|C<3>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6a])(CH3)(OH){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6,6]C[6]H)(NCC)(O)	108.3230	0.000	1	108.3230	0.000	1	108.3230	0.000	1	108.3230	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H){1|C<4>,2|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(OH){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	109.8590	0.000	1	109.8590	0.000	1	109.8590	0.000	1	109.8590	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.3300	0.000	1	111.3300	0.000	1	111.4857	0.161	4	111.4857	0.161	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(OH)(O)	112.0530	0.000	1	111.5377	0.226	3	111.4857	0.161	4	111.4857	0.161	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.2800	0.231	2	111.5377	0.226	3	111.4857	0.161	4	111.4857	0.161	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:2:4:4:	4:3:1:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]O[6]CC)(CCH)(H)	C[6](C[6]C[5,6,6]CH)(O[6]O[6])(CH3)2	C(C[6]C[5,6,6]C[6]H)(CCH)(H)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]O[6]CC)(CCH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6,6]CH)(O[6]O[6])(CH3)2{1|C<3>,1|C<4>,1|O<2>}	C(C[6]C[5,6,6]C[6]H)(CCH)(H)	111.5440	0.000	1	111.5440	0.000	1	111.5440	0.000	1	111.5440	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)2(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]N)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	C[6](C[6]C[6]HH)2(CC[6a]C)(H){1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]N)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	111.4040	4.424	2	111.4040	19.569	2	111.4040	19.569	2	111.5992	12.851	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]N[6]HH)2(CC[6a]C)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]N[6]HH)2(CC[6a]C)(H){1|C<4>,2|S<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	111.7945	4.340	2	111.7945	18.831	2	111.7945	18.831	2	111.5992	12.851	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CHH)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)2	111.4800	0.000	1	111.4800	0.000	1	110.5860	1.598	2	111.8292	3.161	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(H)2	109.6920	0.000	1	109.6920	0.000	1	110.5860	1.598	2	111.8292	3.161	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(O)2	114.1650	0.000	1	114.1650	0.000	1	112.6580	2.948	3	111.8292	3.161	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|N<4>,2|H<1>}	C(C[6]C[6]2H)(O)2	111.9045	1.578	2	111.9045	2.489	2	112.6580	2.948	3	111.8292	3.161	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHN)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(NN)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHN)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{1|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(NN)(H)	110.8810	0.000	1	110.8810	0.000	1	110.8810	0.000	1	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]N[6]O)(H)2	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]N[6]O)(H)2{1|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OH)(O)	109.8040	0.000	1	109.8040	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.5650	0.000	1	110.5650	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(OC[5])(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC[5])(O)	111.0510	0.000	1	111.0510	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	111.4600	0.000	1	111.4600	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2{1|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	114.0020	0.000	1	114.0020	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]Cl)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|N<3>,2|O<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]Cl)(H)2{1|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.2160	0.000	1	109.4680	0.127	2	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]Cl)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|N<3>,2|O<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]Cl)(H)2{1|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.7200	0.000	1	109.4680	0.127	2	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.5350	0.000	1	111.3270	1.245	3	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.3350	0.000	1	111.3270	1.245	3	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.1110	0.000	1	111.3270	1.245	3	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.5370	0.000	1	109.5370	0.000	1	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.6390	0.000	1	112.7545	0.027	2	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.8700	0.000	1	112.7545	0.027	2	111.1419	2.212	13	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.9510	0.000	1	109.9510	0.000	1	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	108.2985	0.684	2	108.2985	0.468	2	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.9695	0.957	2	111.6390	5.709	11	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.6370	3.748	2	111.6390	5.709	11	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.5090	0.000	1	111.6390	5.709	11	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.9810	3.458	4	111.6390	5.709	11	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.1915	0.648	2	111.6390	5.709	11	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(OH)(O)	111.5430	0.000	1	111.5430	0.000	1	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	108.0940	0.000	1	108.0940	0.000	1	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]O[6]O)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]O[6]O)(H)2{1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(OH)(O)	110.5920	0.000	1	110.5920	0.000	1	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.6520	0.000	1	112.6520	0.000	1	110.9699	5.257	18	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.4350	0.000	1	109.4350	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OCo)(O)	111.8520	0.000	1	111.8520	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	112.1470	0.000	1	112.9630	2.577	5	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	113.1670	1.777	4	112.9630	2.577	5	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	111.3560	0.000	1	111.3560	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.8620	0.000	1	108.8620	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.0440	0.000	1	110.0440	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.9230	0.000	1	110.9230	0.000	1	111.5715	3.477	11	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.5300	0.000	1	110.5300	0.000	1	111.2626	1.083	7	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.0880	0.000	1	110.0880	0.000	1	111.2626	1.083	7	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.2280	0.226	3	111.6440	0.964	5	111.2626	1.083	7	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	113.3760	0.000	1	111.6440	0.964	5	111.2626	1.083	7	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.1600	0.000	1	111.6440	0.964	5	111.2626	1.083	7	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(C[6]C[6]H)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	113.4130	1.018	2	113.4130	1.037	2	113.4130	1.037	2	111.2718	3.341	52	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]C)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]C)(H)2{1|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	107.4560	0.901	2	107.4560	0.812	2	108.5905	2.269	4	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2{2|C<3>,2|C<4>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	109.0740	0.000	1	109.7250	0.848	2	108.5905	2.269	4	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	110.3760	0.000	1	109.7250	0.848	2	108.5905	2.269	4	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	110.3125	0.037	2	110.3125	0.001	2	110.3125	0.001	2	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)(N[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]HH)(CCH)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	112.6920	0.000	1	112.6920	0.000	1	112.6920	0.000	1	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]O)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){2|C<4>,2|H<1>,2|O<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]O)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.5790	4.576	2	111.5790	20.943	2	111.5790	20.943	2	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	114.2875	4.502	2	114.2875	20.269	2	114.2875	20.269	2	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H){1|O<1>,1|S<4>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	115.6640	0.000	1	115.6640	0.000	1	112.0983	11.872	3	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.3155	2.162	2	110.3155	4.673	2	112.0983	11.872	3	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:F-1:	C[6](C[6]C[6]HH)2(CCF)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CC[6a]H)(F)	C[6](C[6]C[6]HH)2(CCF)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(F)	108.9825	0.069	4	108.9825	0.005	4	108.9825	0.005	4	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	107.7260	0.000	1	107.7260	0.000	1	111.9694	4.043	7	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	113.2780	0.898	2	113.2780	0.806	2	111.9694	4.043	7	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	112.3760	0.672	4	112.3760	0.452	4	111.9694	4.043	7	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(NCC)(O)	112.3570	0.000	1	112.3570	0.000	1	111.9023	0.248	6	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(NCH)(O)	111.8114	0.498	5	111.8114	0.248	5	111.9023	0.248	6	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|H<1>,3|C<4>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	106.7500	0.000	1	106.7500	0.000	1	106.7500	0.000	1	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	109.0120	0.000	1	109.0120	0.000	1	110.0673	4.140	3	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	110.5950	2.571	2	110.5950	6.610	2	110.0673	4.140	3	110.9654	6.084	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-2:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	109.1080	0.047	2	109.1080	0.002	2	109.1080	0.002	2	109.1080	0.002	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CC[5a]H)(CCO)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[5a]H)(CCO)	110.1040	0.000	1	110.1040	0.000	1	110.1040	0.000	1	110.1040	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	104.8920	0.000	1	104.8920	0.000	1	108.3985	24.591	2	108.3985	24.591	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{4|C<4>}	C(C[6]C[6]2H)2(O)	111.9050	0.000	1	111.9050	0.000	1	108.3985	24.591	2	108.3985	24.591	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(NN)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(NN)	115.0560	0.000	1	115.0560	0.000	1	115.0560	0.000	1	115.0560	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	111.9690	0.000	1	111.9690	0.000	1	111.9690	0.000	1	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	111.1940	0.000	1	111.1940	0.000	1	111.1940	0.000	1	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	109.8760	0.000	1	109.8760	0.000	1	109.8760	0.000	1	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.8350	0.000	1	112.8350	0.000	1	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.3840	1.250	2	110.4213	3.562	3	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	108.4960	0.000	1	110.4213	3.562	3	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	109.2850	0.000	1	109.2850	0.000	1	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.3440	0.000	1	111.3440	0.000	1	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.6720	0.000	1	112.9626	8.387	7	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|N<2>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.2480	2.295	2	112.9626	8.387	7	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6830	5.407	2	112.9626	8.387	7	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6020	2.654	2	112.9626	8.387	7	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]N)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|N<2>}	C[6](C[6]C[6]CH)(C[6]C[6]N)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.5515	2.126	2	113.5515	4.521	2	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|B<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.9570	0.000	1	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.5430	0.000	1	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.9350	0.000	2	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.0870	4.262	2	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9160	0.000	1	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.7700	0.907	6	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.8100	0.000	1	113.5636	3.852	14	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2	C(C[6]C[6]2H)(CSiHH)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CSiHH)(CHH)	113.7240	0.000	1	113.7240	0.000	1	112.8728	5.299	30	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	109.7250	0.000	1	109.7250	0.000	1	112.6928	2.003	9	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	114.0280	0.000	1	114.0280	0.000	1	112.6928	2.003	9	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.6755	0.186	2	112.9260	0.842	7	112.6928	2.003	9	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.7530	0.007	2	112.9260	0.842	7	112.6928	2.003	9	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.2083	0.672	3	112.9260	0.842	7	112.6928	2.003	9	112.7014	4.423	42	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:1:1:	4:4:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2	C(C[6]C[6]2H)(CH3)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)2	112.5570	0.000	2	112.5570	0.000	2	112.5570	0.000	2	112.5570	0.000	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:2:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[3x6]CH)(C[6]C[6]H)(OC)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[3x6]CH)(C[6]C[6]H)(OC)(H){2|C<4>,2|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	106.5590	0.000	1	106.5590	0.000	1	106.5590	0.000	1	109.9221	2.222	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(OH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.3075	1.090	2	110.3075	1.187	2	110.4026	0.438	7	109.9221	2.222	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OC)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(OC)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6467	0.434	4	110.6467	0.188	4	110.4026	0.438	7	109.9221	2.222	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OC)(H)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC[6a])(O)	109.6160	0.000	1	109.6160	0.000	1	110.4026	0.438	7	109.9221	2.222	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(OO)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(OO)(H){1|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	110.1620	0.000	1	110.1620	0.000	1	110.9190	1.146	2	110.2097	2.083	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(OH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(OH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	111.6760	0.000	1	111.6760	0.000	1	110.9190	1.146	2	110.2097	2.083	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HO)2(CCH)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	108.7910	0.000	1	108.7910	0.000	1	108.7910	0.000	1	110.2097	2.083	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(NCH)(H){1|C<4>,3|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[6]C[5,6]CH)(C[6a]C[6a]2)(C[6]C[6]C)(H)	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H){2|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[5,6]CH)(C[6a]C[6a]2)(C[6]C[6]C)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(H)(O)	109.2580	0.000	1	109.2580	0.000	1	109.2580	0.000	1	107.0300	9.928	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<3>,1|H<1>,5|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	104.8020	0.000	1	104.8020	0.000	1	104.8020	0.000	1	107.0300	9.928	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[3,6]CH)(C[6a]C[6a]2)(C[6]N[6]O)(H)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]C[3,6]CH)(C[6a]C[6a]2)(C[6]N[6]O)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,3|H<1>}	C(C[6]C[3,6]C[6]H)(OC)(O)	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	109.5226	1.602	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.5790	0.000	1	110.5790	0.000	1	110.5790	0.000	1	109.5226	1.602	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	107.7370	0.000	1	107.7370	0.000	1	107.7370	0.000	1	109.5226	1.602	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	110.6325	0.414	2	110.6325	0.171	2	110.6325	0.171	2	109.5226	1.602	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.0810	1.383	2	109.0810	1.913	2	109.0810	1.913	2	109.5226	1.602	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]H)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	108.2640	0.000	1	108.2640	0.000	1	108.2640	0.000	1	111.1819	6.822	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[5]C[5]2)(C[6]C[6]C)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	113.3023	1.005	4	113.3023	1.009	4	113.3023	1.009	4	111.1819	6.822	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	107.5010	0.000	1	107.5010	0.000	1	107.5010	0.000	1	111.1819	6.822	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:N-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCC)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H){2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(NCC)(H){1|C<3>,1|S<2>,2|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	109.0350	0.000	1	109.0350	0.000	1	109.0350	0.000	1	111.1819	6.822	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.4460	0.000	1	111.4460	0.000	1	111.4460	0.000	1	111.1819	6.822	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:2:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	108.6020	0.000	1	108.6020	0.000	1	108.6020	0.000	1	109.6875	2.357	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	110.7730	0.000	1	110.7730	0.000	1	110.7730	0.000	1	109.6875	2.357	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	109.5360	0.000	1	109.5360	0.000	1	110.6235	2.365	2	110.6235	2.365	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	111.7110	0.000	1	111.7110	0.000	1	110.6235	2.365	2	110.6235	2.365	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	111.8780	0.000	1	111.8780	0.000	1	111.8780	0.000	1	110.1820	5.753	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]2)(C[6]C[6]C)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]2)(C[6]C[6]C)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(O)	108.4860	0.000	1	108.4860	0.000	1	108.4860	0.000	1	110.1820	5.753	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:3:3:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2{1|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	113.7380	0.000	1	113.7380	0.000	1	113.7380	0.000	1	113.7380	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(H){1|H<1>,3|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	113.1160	0.000	1	113.1160	0.000	1	113.1160	0.000	1	113.1160	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[6]C[5,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H)	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(H)(O)	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6a]C[6a]2)(C[6]C[6]HN)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	110.1490	0.000	1	110.1490	0.000	1	110.1490	0.000	1	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){3|C<3>,3|C<4>,5|H<1>}	C(C[6]C[6]2H)(H)(O)	109.0325	0.680	2	109.0325	0.462	2	109.7393	1.730	3	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){2|C<4>,3|C<3>,6|H<1>}	C(C[6]C[6]2H)(H)(O)	111.1530	0.000	1	111.1530	0.000	1	109.7393	1.730	3	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(H)(O)	108.3490	0.000	1	109.3340	1.940	2	110.4332	3.275	5	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(H)(O)	110.3190	0.000	1	109.3340	1.940	2	110.4332	3.275	5	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H)	C[6](C[6]C[5,6]HN)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6](C[6]C[5,6]HN)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	111.2655	2.659	2	111.2655	7.073	2	110.4332	3.275	5	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H)	C[6](C[6]C[6,6]HN)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6](C[6]C[6,6]HN)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	110.9670	0.000	1	110.9670	0.000	1	110.4332	3.275	5	109.9418	2.463	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(H)	C(C[6]C[6,6]C[6]H)(NN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H){1|C<3>,1|H<1>,5|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(NN)(H)	110.2280	0.000	1	110.2280	0.000	1	110.2280	0.000	1	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2Br)(OC)(O)	115.2495	5.841	2	115.2495	34.122	2	115.2495	34.122	2	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](C[3,6]C[3,6]O[3]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.0920	0.000	1	109.0920	0.000	1	109.0920	0.000	1	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){1|C<4>,4|C<3>}	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,2|N<3>,2|O<1>,2|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	107.2470	0.000	1	107.2470	0.000	1	107.2470	0.000	1	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	114.6940	0.000	1	114.6940	0.000	1	110.4845	3.381	10	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	109.4335	1.412	2	109.4335	1.994	2	110.4845	3.381	10	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	109.1640	0.000	1	109.8400	1.450	5	110.4845	3.381	10	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	110.0090	1.320	4	109.8400	1.450	5	110.4845	3.381	10	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.0420	0.062	2	111.0420	0.004	2	110.4845	3.381	10	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.5400	0.000	1	110.5400	0.000	1	110.5400	0.000	1	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CC[5a]HH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H){1|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(CC[5a]HH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	115.5118	0.595	4	115.5118	0.354	4	115.5118	0.354	4	111.7249	10.202	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]Br)(CHHO)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]CH)(C[6]C[6]Br)(CHHO)(H){2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	111.0450	0.000	1	110.6295	0.345	2	110.6295	0.345	2	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]Br)(CHHO)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]Br)(CHHO)(H){2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	110.2140	0.000	1	110.6295	0.345	2	110.6295	0.345	2	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCHH)(H){2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	118.1550	0.000	1	118.1550	0.000	1	118.1550	0.000	1	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	111.2180	0.000	2	111.2180	0.000	2	111.2180	0.000	2	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CCCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCCH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	109.1910	0.000	1	109.1910	0.000	1	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6]HH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H){2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6]HH)(H){2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CHH)(H)	113.0795	0.127	2	113.0795	0.016	2	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]HH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H){2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]HH)(H){2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CHH)(H)	113.3240	0.000	1	113.3240	0.000	1	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	107.6080	0.000	1	107.6080	0.000	1	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6]HH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CC[6]HH)(H){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(CHH)(H)	110.4810	0.000	1	110.4810	0.000	1	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6]HH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(C[6]C[6]O)(CC[6]HH)(H){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.9810	0.000	1	111.9810	0.000	1	111.2491	4.940	7	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(NC[6]C)(O)	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(CCH)(O)	110.6190	0.000	1	110.6190	0.000	1	112.3605	6.066	2	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){2|H<1>,6|C<3>}	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6]C[6]2H)(COO)(O)	114.1020	0.000	1	114.1020	0.000	1	112.3605	6.066	2	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]CH)(H){1|C<4>,4|C<3>,6|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	111.4437	5.831	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:3:2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[5]-3:O-2:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	110.5800	3.183	2	110.5800	10.134	2	110.5800	10.134	2	110.5800	10.134	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H)	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	109.8223	0.394	3	109.8223	0.155	3	110.5068	0.848	6	110.3576	0.862	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H)	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	111.1913	0.747	3	111.1913	0.558	3	110.5068	0.848	6	110.3576	0.862	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]H)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CH3)(O)	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	110.3576	0.862	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H){1|C<3>,1|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCHH)(H){2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CCHH)(CHH)	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	115.0430	2.949	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H)	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[6]C[6]CH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[6]C[6]CH)(H){4|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.3710	0.000	1	113.3710	0.000	1	113.3710	0.000	1	115.0430	2.949	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CHHO)(H)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	116.8020	0.000	1	116.8020	0.000	1	116.8020	0.000	1	115.0430	2.949	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:O-2:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	113.5278	1.072	6	113.5278	1.149	6	113.5278	1.149	6	113.5041	0.825	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	113.4330	0.130	2	113.4330	0.017	2	113.4330	0.017	2	113.5041	0.825	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	113.9318	2.293	4	113.3647	3.206	7	113.3647	3.206	7	113.3647	3.206	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]H)(CF3)(OH){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C(C[6]C[6]2H)(OC)(O)	112.6087	0.480	3	113.3647	3.206	7	113.3647	3.206	7	113.3647	3.206	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:2:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(OH)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)(OH){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	109.7690	0.186	5	109.7690	0.035	5	109.7690	0.035	5	109.7690	0.035	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:3:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO){2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.2610	0.000	1	109.2610	0.000	1	109.2610	0.000	1	109.2610	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:3:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:C-4:C-3:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(NCC)(O)	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:3:	4:3:2:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C[5]-3:O-2:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CH3)(CCH){1|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:4:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)2	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	107.4200	0.000	1	107.4200	0.000	1	107.4200	0.000	1	107.4200	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:3:4:4:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)2	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)2{2|C<4>,2|H<1>}	C(C[6]C[6]2H)2(O)	108.8370	0.000	1	108.8370	0.000	1	108.8370	0.000	1	108.8370	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.1580	0.000	1	112.1580	0.000	1	111.0257	3.915	3	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(H)2{4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.1780	0.000	1	112.1780	0.000	1	111.0257	3.915	3	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]2C[6])(C[6]C[6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	108.7410	0.000	1	108.7410	0.000	1	111.0257	3.915	3	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<4>,1|N<3>,6|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.2895	1.295	2	110.2895	1.676	2	110.2895	1.676	2	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5,6]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	113.0440	0.000	1	113.0440	0.000	1	109.4884	11.292	7	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	110.3545	1.414	2	110.3545	1.998	2	109.4884	11.292	7	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	111.5030	0.025	2	111.5030	0.001	2	109.4884	11.292	7	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	104.8300	0.305	2	104.8300	0.093	2	109.4884	11.292	7	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)2(CC[6,6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6,6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	110.9075	1.457	2	110.9075	2.124	2	110.9075	2.124	2	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	110.9930	0.318	2	110.9930	0.101	2	111.0692	0.944	4	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-3:C[6]-4:H-1:	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	111.1455	1.645	2	111.1455	2.707	2	111.0692	0.944	4	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	113.8230	0.000	1	113.8230	0.000	1	110.3106	3.556	25	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,4|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	106.8790	0.000	1	106.8790	0.000	1	110.3106	3.556	25	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.5565	1.712	8	110.2906	2.909	22	110.3106	3.556	25	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.1386	1.747	14	110.2906	2.909	22	110.3106	3.556	25	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.6690	0.000	1	110.6690	0.000	1	110.3106	3.556	25	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	N[5]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	N[5a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CN[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CN[5a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	111.0580	1.715	2	111.0580	2.943	2	111.0580	2.943	2	110.3771	3.947	47	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5a]-3:C[6]-4:O-2:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	111.3796	1.946	10	111.3796	3.789	10	111.3796	3.789	10	111.5362	3.713	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N-2:	C[6](C[6]C[6]HH)2(CC[6a]N)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(NN)	C[6](C[6]C[6]HH)2(CC[6a]N)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(NN)	112.3190	2.297	2	112.3190	5.275	2	112.3190	5.275	2	111.5362	3.713	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	115.8210	0.000	1	115.8210	0.000	1	112.1388	13.083	5	112.1388	13.083	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	107.1790	0.000	1	107.1790	0.000	1	112.1388	13.083	5	112.1388	13.083	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)2(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	C[6](C[6]C[6]HH)2(CC[6a]C)(H){1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	113.8225	2.034	2	113.8225	4.139	2	112.1388	13.083	5	112.1388	13.083	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]NiH)(C[6]C[6]HH)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNiC)	C[6](C[6]C[6]NiH)(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|Ni<5>,1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNiC)	110.0490	0.000	1	110.0490	0.000	1	112.1388	13.083	5	112.1388	13.083	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[4x6]CH)(H)2	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[4x6]CH)(H)2{3|C<3>,4|C<4>}	C(C[6]C[4x6]C[6]H)(H)(O)	111.9980	0.781	2	111.9980	0.609	2	111.9980	0.609	2	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[4x6]C[6]H)(H)(O)	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:O-1:	C[6]-4:O-1:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)(O)	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)(O){1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(O)2	111.5650	1.088	2	111.5650	1.183	2	111.5650	1.183	2	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H){1|O<1>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(H)2	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]N[5,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|N<3>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]N[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	107.5020	0.000	1	107.5020	0.000	1	108.5497	3.102	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	107.9505	0.610	4	107.9505	0.372	4	108.5497	3.102	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	111.9940	0.000	1	111.9940	0.000	1	108.5497	3.102	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(H)(O)	109.5035	1.515	2	109.5035	2.296	2	109.5035	2.296	2	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2{3|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)2	110.8460	0.000	1	110.8460	0.000	1	111.1623	2.919	3	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)2(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]HH)2(CHH)(H){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,6|H<1>}	C(C[6]C[6]2H)(H)2	111.3205	2.385	2	111.3205	5.689	2	111.1623	2.919	3	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(H)(O)	107.2370	0.000	1	107.2370	0.000	1	107.2370	0.000	1	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)2	111.1640	0.000	1	111.1640	0.000	1	109.9183	1.050	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CHH)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)2	110.7240	0.000	1	110.7240	0.000	1	109.9183	1.050	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(CHH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(H)2	C[6](C[6]C[6]HH)2(CHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)2	109.4055	0.816	4	109.4055	0.665	4	109.9183	1.050	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(H)(O)	108.5610	0.000	1	108.5610	0.000	1	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	109.2170	0.000	1	109.2170	0.000	1	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	114.8460	0.000	1	111.5285	22.012	2	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	108.2110	0.000	1	111.5285	22.012	2	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	110.1380	0.000	1	110.1380	0.000	1	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(H)(O)	111.7270	0.000	1	111.7270	0.000	1	110.4500	6.231	6	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	111.9830	2.355	7	111.9830	5.548	7	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	112.6555	2.734	2	112.6555	7.477	2	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	114.6110	0.000	1	112.2022	2.384	11	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	112.1330	1.494	4	112.2022	2.384	11	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	113.2910	2.038	2	112.2022	2.384	11	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	111.3010	0.148	2	112.2022	2.384	11	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	110.9485	0.081	2	112.2022	2.384	11	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	109.9350	0.000	1	109.9350	0.000	1	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	111.9095	2.915	4	111.4548	5.670	6	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	110.5455	0.607	2	111.4548	5.670	6	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	110.9178	2.223	31	110.9178	4.941	31	111.3885	4.617	58	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:1:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(O)2	113.5325	2.163	2	113.5325	4.679	2	113.5325	4.679	2	111.1590	6.382	90	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[3x6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[3x6]CH)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	110.5935	0.112	2	110.5935	0.013	2	110.5935	0.013	2	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|N<3>}	C(C[6]C[5,5,6]C[6]H)(OC)(O)	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2{1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.2850	0.000	1	109.1213	2.593	7	109.1213	2.593	7	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2{1|C<3>,1|N<3>,3|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.1510	0.000	1	109.1213	2.593	7	109.1213	2.593	7	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2{1|N<3>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	107.8080	0.134	2	109.1213	2.593	7	109.1213	2.593	7	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2{1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	108.1400	0.528	2	109.1213	2.593	7	109.1213	2.593	7	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]CH)(H)2{1|N<3>,4|H<1>,5|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.5170	0.000	1	109.1213	2.593	7	109.1213	2.593	7	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6,6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.5550	0.280	2	109.5550	0.078	2	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HO)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	113.0930	0.000	1	113.0930	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]BrH)(H)2	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]BrH)(H)2{1|Br<1>,1|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OH)(O)	110.0320	0.000	1	110.0320	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.3320	0.000	1	111.3320	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	111.1030	0.000	1	111.1030	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]HH)(C[6]C[5,6]CH)(H)2{1|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.5780	0.000	1	110.5780	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HS)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HS)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.2100	0.000	1	110.2100	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	114.1790	0.000	1	114.1790	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){2|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.0170	0.000	1	111.0170	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.1635	0.185	2	109.1635	0.034	2	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.2081	0.604	7	109.2081	0.365	7	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.9820	0.634	2	110.9820	0.401	2	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2{2|C<4>,3|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.0240	0.000	1	111.0240	0.000	1	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2{1|C<4>,1|H<1>,3|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.7363	0.196	3	111.7363	0.039	3	110.4654	1.959	25	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:S-2:O-1:	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(SC)(O)	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(SC)(O)	111.3115	0.053	2	111.3115	0.003	2	111.3115	0.003	2	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{5|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.2420	0.000	1	110.2420	0.000	1	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HO)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HO)(H)2{2|O<2>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	108.6180	0.000	1	108.6180	0.000	1	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.4790	0.000	1	112.4790	0.000	1	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	108.1740	0.873	2	108.1740	0.761	2	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.4544	1.226	5	110.4544	1.502	5	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.1410	0.387	2	112.1410	0.150	2	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.2407	1.013	3	112.2407	1.026	3	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	109.5890	0.000	1	111.0860	4.482	2	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	112.5830	0.000	1	111.0860	4.482	2	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	105.1515	1.124	2	105.1515	1.262	2	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	111.5960	0.000	1	111.5960	0.000	1	110.2517	5.548	20	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2{1|C<3>,1|S<4>,2|H<1>}	C(C[6]C[6]2Br)(OC)(O)	109.5555	3.036	2	109.5555	9.215	2	111.2108	7.202	4	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(Br)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br){1|C<4>,4|H<1>}	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(H)2{1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2Br)(OH)(O)	112.8660	1.196	2	112.8660	1.431	2	111.2108	7.202	4	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl)	C[6](C[6]C[6,6a]HH)(C[6]C[6]ClC)(H)2	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>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]ClC)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2Cl)(OC[6])(O)	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H)	C[6](C[5,6]C[3,6]C[5]2)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](C[5,6]C[3,6]C[5]2)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	109.7370	0.000	1	109.7370	0.000	1	112.4833	5.666	3	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.8565	0.134	2	113.8565	0.018	2	112.4833	5.666	3	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.4760	0.000	1	112.4760	0.000	1	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H){1|C<3>,1|N<4>,3|H<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	112.7965	3.187	2	112.7965	10.157	2	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.2340	0.000	1	111.2340	0.000	1	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.1730	0.000	1	110.4008	6.745	4	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{3|C<4>,5|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.4767	3.175	3	110.4008	6.745	4	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.8320	1.912	3	113.9435	8.558	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.1740	0.000	1	113.9435	8.558	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.9770	0.000	1	113.9435	8.558	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	117.0140	0.000	1	113.9435	8.558	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.0707	1.516	3	113.0933	1.535	4	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.1610	0.000	1	113.0933	1.535	4	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.2650	0.693	2	110.7270	3.978	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{2|C<4>,6|H<1>}	C(C[6]C[6]2H)(OH)(O)	109.9580	2.026	4	110.7270	3.978	6	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(COO)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.4728	2.406	12	111.4728	5.789	12	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	112.2800	0.000	1	112.2800	0.000	1	111.9258	5.946	37	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-2:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC)(H)	111.8307	1.750	4	111.8307	3.062	4	111.8307	3.062	4	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NN)(O)	106.4350	0.000	1	106.4350	0.000	1	108.8350	9.405	3	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NH)(O)	110.0350	3.189	2	110.0350	10.170	2	108.8350	9.405	3	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[3x6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[3x6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.6020	1.158	2	112.6020	1.342	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	113.1770	0.000	1	110.0200	19.933	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	106.8630	0.000	1	110.0200	19.933	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	109.5560	0.000	1	109.5560	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.7695	0.366	2	108.7695	0.134	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2{5|C<4>}	C(C[6]C[6]2H)(OC)(O)	108.8760	0.000	1	108.8760	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[6]C[6]2H)(OH)(O)	107.1090	0.509	2	107.1090	0.259	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.5570	0.000	1	108.5570	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.7920	0.000	1	110.5293	4.587	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.1083	2.206	3	110.5293	4.587	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6,6a]HN)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]HN)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.0910	0.000	1	112.0910	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	107.6400	0.000	1	107.6400	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.3812	2.998	4	110.1747	6.999	6	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.7615	0.694	2	110.1747	6.999	6	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	111.1700	0.325	2	110.9553	2.566	20	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	111.0120	0.000	1	110.9553	2.566	20	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.9268	1.742	17	110.9553	2.566	20	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC[6])(O)	109.5305	3.505	4	109.5305	12.286	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	108.7200	0.000	1	108.7200	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.3220	0.000	1	111.3220	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.5657	1.787	12	111.1347	3.951	14	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.5485	0.800	2	111.1347	3.951	14	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	110.4180	0.000	1	110.4180	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.9402	1.359	4	109.9402	1.848	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6400	0.000	1	110.6400	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.9060	0.206	2	110.1175	1.358	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.3290	1.963	2	110.1175	1.358	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.5190	0.000	1	112.5190	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	114.1275	0.512	4	114.1275	0.262	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|C<3>,1|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC[6a])(O)	111.6860	0.000	1	111.6860	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.6960	0.000	1	111.6960	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.4190	0.000	1	109.4190	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.7942	0.559	5	111.7942	0.312	5	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|N<2>,1|N<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.5700	0.000	1	108.5700	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<4>,1|P<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	109.0790	0.000	1	109.0790	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	108.6480	0.000	1	108.6480	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|O<2>,4|C<4>}	C(C[6]C[6]2H)(OH)(O)	109.5790	0.000	1	109.5790	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(OH)(O)	111.3880	1.438	2	111.3880	2.069	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.3340	0.000	1	113.3340	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HI)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H){1|C<4>,1|H<1>,1|I<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HI)(H)2{2|O<2>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	110.7970	0.000	1	110.7970	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.5515	0.230	2	111.5515	0.053	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.8275	3.087	2	112.7942	6.474	5	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.4387	2.574	3	112.7942	6.474	5	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC[3,6])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC[3,6])(O)	111.5365	0.019	2	111.5365	0.000	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC[5])(O)	111.7780	1.025	2	111.7780	1.051	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC[6a])(O)	110.7897	2.237	4	110.7897	5.003	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OCo)(O)	112.7735	1.064	2	112.7735	1.133	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OCu)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OCu)(O)	111.6550	4.531	2	111.6550	20.531	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.4655	0.900	2	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.5290	0.088	2	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.3670	0.000	1	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.5333	1.498	38	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.9008	2.689	12	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.1306	1.674	8	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.4534	1.372	24	111.5329	2.706	87	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OMn)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OMn)(O)	111.1710	2.905	2	111.1710	8.438	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(ON[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(ON[5])(O)	110.2725	0.849	2	110.2725	0.721	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OZn)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OZn)(O)	110.7835	3.115	2	110.8145	4.171	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OZn)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OZn)(O)	110.8455	1.675	2	110.8145	4.171	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.5740	0.816	2	110.5740	0.666	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CC)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]CC)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.4180	2.984	4	112.4180	8.905	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CC)(H)2	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	C[6](C[6]C[6]CH)(C[6]N[6]CC)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC[6a])(O)	111.9685	3.758	2	111.9685	14.125	2	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.7680	3.946	2	111.8593	8.009	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.9505	2.271	2	111.8593	8.009	4	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.6063	2.022	8	111.6046	3.334	26	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	113.0105	0.752	2	111.6046	3.334	26	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.6035	1.840	14	111.6046	3.334	26	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.2000	1.512	2	111.6046	3.334	26	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.7823	1.639	3	109.7823	2.688	3	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.7971	2.017	124	110.7971	4.067	124	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(H)2{3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.3350	0.000	1	112.3350	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.5020	0.000	1	110.5020	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H){3|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	110.0680	0.000	1	110.0680	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OH)(O)	113.0558	2.083	4	112.2331	4.439	7	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OH)(O)	111.1363	1.911	3	112.2331	4.439	7	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.8140	0.000	1	109.8140	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|Si<4>,1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.2680	0.000	1	109.2680	0.000	1	111.0906	3.880	385	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.2090	0.000	1	109.2090	0.000	1	110.6605	1.474	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.9508	1.100	5	110.9508	1.211	5	110.6605	1.474	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<4>,1|P<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	113.8820	0.000	1	113.8820	0.000	1	113.6460	0.111	2	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	113.4100	0.000	1	113.4100	0.000	1	113.6460	0.111	2	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OIr)(O)	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|Ir<6>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OIr)(O)	114.9490	0.000	1	114.9490	0.000	1	115.2270	1.525	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OOs)(O)	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|Os<9>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OOs)(O)	117.0840	0.000	1	117.0840	0.000	1	115.2270	1.525	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OPt)(O)	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|Pt<4>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OPt)(O)	113.9075	0.018	2	113.9075	0.000	2	115.2270	1.525	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:1:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(ORu)(O)	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|Ru<9>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(ORu)(O)	115.7570	0.235	2	115.7570	0.055	2	115.2270	1.525	6	111.1156	4.272	508	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OCu)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OCu)2	112.9871	1.492	8	112.0293	3.993	12	112.1316	3.744	14	112.1316	3.744	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(OCu)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OCu)2	110.1138	1.452	4	112.0293	3.993	12	112.1316	3.744	14	112.1316	3.744	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:2:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6]C[6]HH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(ORe)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(ORe)2	112.7450	1.966	2	112.7450	3.864	2	112.1316	3.744	14	112.1316	3.744	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[3x6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[3x6]C[6]H)(CHH)(H)	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H){1|B<4>,1|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[3x6]CH)(C[6]C[6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[3x6]C[6]H)(CHH)(H)	110.0100	0.000	1	110.0100	0.000	1	110.0100	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	114.0540	0.000	1	114.0540	0.000	1	112.0191	2.971	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	111.5810	0.789	2	111.5810	0.623	2	112.0191	2.971	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)2(H)2	C(C[6]C[5,6]C[6]H)(CCl2)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CCl2)(H)	110.5320	0.000	1	110.5320	0.000	1	112.0191	2.971	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	114.6130	0.000	1	114.6130	0.000	1	112.0191	2.971	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]CH)(H)2{1|C<4>,2|N<2>,4|C<3>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	110.8865	1.083	2	110.8865	1.172	2	112.0191	2.971	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	111.4900	0.960	3	111.4900	0.921	3	110.4740	4.743	4	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[5,6]CH)(H)2{6|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	107.4260	0.000	1	107.4260	0.000	1	110.4740	4.743	4	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{1|N<3>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	110.9880	0.000	1	110.9880	0.000	1	110.8417	0.196	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	110.7685	0.600	2	110.7685	0.360	2	110.8417	0.196	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[5,6]CH)(N[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(CCH)(H){1|N<4>,2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(N[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	114.0320	0.000	1	114.0320	0.000	1	114.0320	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	109.6790	0.000	1	109.6790	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]N[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|S<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	114.7260	0.000	1	114.7260	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	108.0680	0.000	1	108.0680	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	109.7900	0.000	1	109.7900	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	109.2060	0.000	1	109.2060	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|N<2>,1|O<1>,2|C<4>,6|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	111.7530	0.000	1	111.7530	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.4590	0.000	1	110.4590	0.000	1	110.5259	4.699	7	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	109.0610	0.000	1	109.0610	0.000	1	108.9480	0.026	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	108.8350	0.000	1	108.8350	0.000	1	108.9480	0.026	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	108.6920	0.000	1	108.6920	0.000	1	111.1537	5.310	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	112.3845	1.237	2	112.3845	1.530	2	111.1537	5.310	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HN)(H)2	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HN)(H)2{2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(NHH)(O)	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	109.3220	0.591	2	109.3220	0.349	2	109.3220	0.349	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)2(CCH)(H)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[5,6]HH)2(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	110.4130	0.000	1	110.4130	0.000	1	110.4265	0.000	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)2(CCH)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[5,6]HH)2(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	110.4400	0.000	1	110.4400	0.000	1	110.4265	0.000	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CCH)(O)	116.3830	0.000	1	116.3830	0.000	1	116.3830	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]CH)(H)2{3|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	109.0920	0.723	2	109.0920	0.522	2	109.0920	0.522	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2H)(CC[6a]H)(H)	114.4750	0.000	1	114.4750	0.000	1	113.1103	12.195	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{4|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]2)(H)	109.1420	0.000	1	109.1420	0.000	1	113.1103	12.195	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	115.7140	0.000	1	115.7140	0.000	1	113.1103	12.195	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CCH)(O)	110.8907	2.619	4	110.8907	6.858	4	110.8907	6.858	4	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:Cl-1:	C[6](C[6]C[6]HH)2(CClC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)(Cl)	C[6](C[6]C[6]HH)2(CClC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(Cl)	112.1420	2.229	2	112.1420	4.968	2	112.1420	4.968	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:F-1:	C[6](C[6]C[6]HH)2(CCF)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(F)	C[6](C[6]C[6]HH)2(CCF)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(F)	112.7690	0.095	4	112.7690	0.009	4	112.7690	0.009	4	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]2)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CC[6a]2)(H)	111.7990	0.000	1	111.7990	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	114.2635	4.600	2	114.2635	21.158	2	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(H)2{1|C<4>,2|C<2>,4|C<3>}	C(C[6]C[6]2H)(CCH)(H)	110.8070	0.000	1	110.8070	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	109.4270	0.000	1	109.4270	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	110.0620	0.000	1	110.0620	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	109.5160	0.000	1	109.5160	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)2(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	109.2430	0.000	1	109.2430	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	110.7800	0.000	1	110.7800	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]ClH)(C[6]C[6]CH)(H)2{1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	111.4360	0.000	1	111.4360	0.000	1	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCC)(H)	111.2207	1.010	10	111.2207	1.019	10	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.7314	1.355	10	111.8147	1.547	12	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	112.2310	0.284	2	111.8147	1.547	12	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	111.7248	0.293	4	111.7248	0.086	4	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CNN)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CNN)(H)	110.5650	2.165	2	110.5650	4.688	2	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(COsC)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(COsC)(H)	112.8970	3.369	2	112.8970	11.348	2	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CSeC)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CSeC)(H)	111.7265	0.747	2	111.7265	0.559	2	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]N)(H)	111.6700	3.429	2	111.6700	11.761	2	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	114.3580	0.000	1	114.4307	0.630	3	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	115.2580	0.000	1	114.4307	0.630	3	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	113.6760	0.000	1	114.4307	0.630	3	111.6912	3.066	47	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CCH)(O)	110.6557	2.005	4	110.6557	4.019	4	111.0055	3.749	10	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCC)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCC)(O)	113.4870	0.000	1	113.4870	0.000	1	111.0055	3.749	10	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]C[5])(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C[5])(O)	110.1135	1.210	2	110.1135	1.464	2	111.0055	3.749	10	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2	C(C[6]C[6]2H)(CCP)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|O<2>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCP)(O)	111.1075	3.423	2	111.1075	11.718	2	111.0055	3.749	10	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCC)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCC)(O)	111.5030	0.000	1	111.5030	0.000	1	111.0055	3.749	10	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[4]-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(C[4]C[4]2)(H)	107.8960	0.000	1	107.8960	0.000	1	107.8960	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-3:H-1:	C[6](C[6]C[6]HH)2(CC[5]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(C[5]C[5]2)(H)	C[6](C[6]C[6]HH)2(CC[5]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[5]C[5]2)(H)	110.6200	1.515	2	110.6200	2.294	2	110.6200	2.294	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(H)	109.9300	0.000	1	109.9300	0.000	1	109.9300	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.4740	1.235	2	110.4740	1.524	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	109.3340	2.919	4	109.5176	5.330	8	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	109.7013	1.956	4	109.5176	5.330	8	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	113.5350	3.095	3	113.5350	9.577	3	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NHN)(O)	109.7486	3.123	25	109.7486	9.750	25	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	108.5610	0.504	6	108.5610	0.254	6	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	109.7594	1.421	5	110.8969	3.719	8	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(NCH)(O)	112.7927	0.597	3	110.8969	3.719	8	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(NC[6]H)(O)	110.8211	1.395	18	111.1301	2.041	22	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(NC[6]H)(O)	112.5205	0.325	4	111.1301	2.041	22	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.5975	0.726	2	110.5975	0.527	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(NCC)(O)	109.1090	0.000	1	109.1090	0.000	1	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCC)(O)	109.7720	1.485	2	109.7720	2.205	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	110.5535	1.186	6	111.5311	7.708	14	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	112.2643	3.446	8	111.5311	7.708	14	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6]2)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6]2)(O)	109.9510	2.176	2	109.9510	4.737	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]C)(O)	109.8748	1.288	6	109.8748	1.659	6	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<2>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.7440	0.000	1	111.5999	0.140	7	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	110.9360	0.000	1	111.5999	0.140	7	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.7700	0.282	4	111.5999	0.140	7	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.4390	0.000	1	111.5999	0.140	7	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.8230	0.475	2	110.6880	0.100	4	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.5530	0.047	2	110.6880	0.100	4	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHN)(O)	110.1855	1.135	2	110.1855	1.288	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHO)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHO)(O)	110.7575	1.938	2	110.7575	3.757	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	109.8445	0.086	2	109.8445	0.007	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NHH)(O)	111.1670	0.230	3	110.7467	1.589	47	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.7181	1.298	44	110.7467	1.589	47	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|O<2>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NCH)(O)	112.4807	0.326	3	112.4807	0.107	3	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<2>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.4820	0.000	1	110.2375	3.098	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	108.9930	0.000	1	110.2375	3.098	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.4525	2.248	2	110.4525	5.053	2	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]N[5]H)(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	111.6760	0.000	1	111.6760	0.000	1	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	115.6940	0.000	1	115.6940	0.000	1	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	108.6220	0.000	1	108.6220	0.000	1	110.6325	4.150	175	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:S-1:	C[6](C[6]C[6]HH)2(CNS)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(NHH)(S)	C[6](C[6]C[6]HH)2(CNS)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(S)	111.3570	2.849	4	111.3570	8.119	4	111.3570	8.119	4	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|S<2>,3|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	107.6060	0.000	1	107.6060	0.000	1	107.6060	0.000	1	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6]C[6]HH)2(CN[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6]HH)2(CN[6]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(O)	111.1510	0.552	2	111.1510	0.304	2	110.1570	3.116	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H){1|N<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(O)	108.1690	0.000	1	108.1690	0.000	1	110.1570	3.116	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:S-1:	C[6](C[6]C[6]HH)2(CN[6]S)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(N[6]C[6]2)(S)	C[6](C[6]C[6]HH)2(CN[6]S)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(S)	112.0255	0.839	2	112.0255	0.704	2	112.0255	0.704	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH)(H)2{4|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	108.5580	0.694	2	108.5580	0.482	2	108.5580	0.482	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	112.1395	2.241	2	112.1395	5.021	2	112.3320	2.622	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6]H)(H)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(CC[6]H)(H)	112.7170	0.000	1	112.7170	0.000	1	112.3320	2.622	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	110.1510	1.254	2	109.8873	0.995	3	109.8873	0.995	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	109.3600	0.000	1	109.8873	0.995	3	109.8873	0.995	3	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:1:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-3:O-1:	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(OMn2)(O)	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|Mn<7>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OMn2)(O)	114.1055	0.416	2	114.1055	0.173	2	114.1055	0.173	2	110.9150	4.185	305	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-2:	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	108.2695	0.026	2	108.2695	0.001	2	109.0240	0.788	4	109.0240	0.788	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:2:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-2:	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	109.7785	0.295	2	109.7785	0.087	2	109.0240	0.788	4	109.0240	0.788	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:C-3:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CC[6a]C)(H)	C[6](C[6]C[5,6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CHH)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,2|N<3>,2|O<1>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CHH)	113.2390	0.000	1	113.2390	0.000	1	113.2390	0.000	1	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHO)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[6]C[6]2H)(CHO)(COO)	117.1950	0.000	1	117.1950	0.000	1	112.8187	4.823	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	113.1675	0.196	2	113.5273	0.408	3	112.8187	4.823	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	114.2470	0.000	1	113.5273	0.408	3	112.8187	4.823	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	110.9530	0.717	3	111.1933	0.574	4	112.8187	4.823	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	111.9140	0.000	1	111.1933	0.574	4	112.8187	4.823	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:C-3:	C[6](C[6]C[6,6]HH)2(CCN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC[6]C)(CHN)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{2|C<4>,6|H<1>}	C(C[6]C[6]2H)(NC[6]C)(CHN)	113.0987	0.906	4	113.0987	0.821	4	113.0270	0.445	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:C-3:	C[6](C[6]C[6,6]HH)2(CCN)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(NC[6]H)(CCH)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{2|C<4>,6|H<1>}	C(C[6]C[6]2H)(NC[6]H)(CCH)	112.9553	0.453	4	112.9553	0.205	4	113.0270	0.445	8	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2H)(CHH)(COO)	113.9720	0.000	1	113.9720	0.000	1	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	112.3780	0.000	1	111.4838	0.870	5	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	112.4530	0.000	1	111.4838	0.870	5	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	111.1525	0.281	2	111.4838	0.870	5	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	110.2830	0.000	1	111.4838	0.870	5	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	114.4215	1.463	4	113.4113	3.071	7	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	112.0643	1.114	3	113.4113	3.071	7	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	111.8400	0.000	1	111.8400	0.000	1	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CC[6a]O)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	114.6750	0.000	1	114.8775	0.082	2	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CC[6a]O)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	115.0800	0.000	1	114.8775	0.082	2	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCH)2	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)2	113.4020	3.533	2	113.4020	12.480	2	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]C)(CC[6a]I)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C)(CC[6a]I)	113.1385	0.682	2	113.1385	0.466	2	112.9973	3.017	20	112.9716	2.625	37	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|O<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H)	C[6](C[5,6,6]C[3x5,6,6]C[5,6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H){2|C<4>,3|C<3>}	C[6](C[5,6,6]C[3x5,6,6]C[5,6]C)(C[6]C[6]CH)(H)2{1|O<1>,1|O<2>,5|C<4>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H){1|C<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|O<1>,4|C<4>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	113.3210	0.238	2	113.3210	0.056	2	113.3210	0.056	2	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]C)(CH3)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C)(CH3)	113.7355	1.856	2	113.7355	3.445	2	113.7067	2.768	4	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]H)(CH3)	C[6](C[6]C[6]HH)2(CCC)(H){1|N<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(CH3)	113.6780	2.203	2	113.6780	4.855	2	113.7067	2.768	4	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:Si-4:	C[6](C[6]C[6]HH)2(CSiC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	C[6](C[6]C[6]HH)2(CSiC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	113.9112	1.948	4	113.9112	3.794	4	113.9112	3.794	4	113.5296	2.109	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	112.3170	0.000	1	112.6790	0.262	2	112.6790	0.262	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	113.0410	0.000	1	112.6790	0.262	2	112.6790	0.262	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	110.1395	1.637	2	110.1395	2.680	2	110.1395	2.680	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H){1|C<3>,3|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]CH)(H)2{1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	106.3240	0.000	1	106.3240	0.000	1	106.3240	0.000	1	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	110.5013	0.584	3	110.5013	0.341	3	110.5013	0.341	3	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	106.0210	0.000	1	106.0210	0.000	1	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	111.7860	0.000	1	111.7860	0.000	1	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	106.9250	0.000	1	106.9250	0.000	1	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	113.3160	0.000	1	113.3160	0.000	1	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,4|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2{1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	102.8420	0.099	2	102.8420	0.010	2	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	110.2310	0.000	1	110.2310	0.000	1	107.7090	17.545	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	107.4440	0.000	1	107.4440	0.000	1	106.5464	5.721	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CCHH)(O)	105.4102	1.023	5	105.4102	1.046	5	106.5464	5.721	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(O)	111.3300	0.000	1	111.3300	0.000	1	106.5464	5.721	7	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(Cl)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	112.4030	1.375	2	112.4030	1.890	2	112.4030	1.890	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[3]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[3]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[3]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	123.4285	4.166	2	123.4285	17.352	2	123.4285	17.352	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5]-4:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	111.1640	2.988	2	111.1640	8.930	2	111.1640	8.930	2	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:H-1:	C[6](C[6]C[6]HH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCHN)(H)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHN)(H)	110.9730	1.289	4	110.9730	1.661	4	110.9730	1.661	4	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[3x6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[3x6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	112.3945	1.343	2	112.3945	1.803	2	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	111.7790	0.000	1	113.9787	3.636	3	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	115.0785	0.117	2	113.9787	3.636	3	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{5|C<4>}	C(C[6]C[6]2H)(CH3)(O)	109.1600	0.000	1	109.1600	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(O)	110.8820	0.000	1	110.8820	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	112.0140	0.226	2	112.0140	0.051	2	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HO)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6]HO)(O)	107.6410	0.000	1	107.6410	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	108.2380	0.000	1	108.2380	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CC3)(O)	115.1760	0.000	1	115.1760	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCHO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CCHO)(O)	108.8570	0.000	1	108.8570	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CH3)(O)	112.3460	0.513	2	112.3460	0.264	2	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CF3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CF3)(O)	110.0880	0.000	1	110.0880	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H){1|C<4>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(O)	112.6970	0.000	1	112.6970	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCCH)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCH)(O)	112.8400	0.000	1	112.8400	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(O)	111.3015	1.989	4	111.3015	3.955	4	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	111.5670	3.592	2	111.5670	12.903	2	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CCCH)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCH)(O)	113.4860	0.000	1	113.4860	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,2|C<2>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	106.9920	0.000	1	106.9920	0.000	1	111.5324	5.507	26	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>}	C(C[6]C[6]2H)2(O)	115.6810	0.000	1	115.6810	0.000	1	115.6810	0.000	1	110.7908	15.484	59	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CCN)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(NN)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CCN)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[5,6]C[6]H)(CH3)(NN)	114.4710	0.000	1	114.4710	0.000	1	114.4710	0.000	1	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-2:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCCO)(CC)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCO)(CC)	111.2855	0.766	2	111.2855	0.586	2	111.7100	0.439	4	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-2:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CC)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CC)	112.1345	0.094	2	112.1345	0.009	2	111.7100	0.439	4	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CCCH)(NN)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCH)(NN)	112.8545	1.241	4	112.8545	1.539	4	112.7617	3.948	9	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	114.3370	2.560	2	114.3370	6.552	2	112.7617	3.948	9	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(NN)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(NN)	109.9310	0.000	1	111.5877	5.642	3	112.7617	3.948	9	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(NN)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(NN)	112.4160	2.677	2	111.5877	5.642	3	112.7617	3.948	9	112.5833	3.062	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[3,6]C[3,6,6]C[3]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[3,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	C[6](C[3,6]C[3,6,6]C[3]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,4|H<1>}	C[6](C[6]C[3,6]CH)(C[6]C[6,6]HH)(H)2{1|H<1>,4|C<4>}	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	110.2690	0.000	1	110.2690	0.000	1	110.2690	0.000	1	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[5]-4:C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CHH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2{1|H<1>,4|C<4>}	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CHH)	111.1905	0.927	2	111.1905	0.859	2	111.1905	0.859	2	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6,6]HH)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCC)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6,6]HH)(C[6]C[5,6]CH)(H)2{5|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	116.2980	0.000	1	116.2980	0.000	1	113.8830	4.411	3	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5,6]C[5,6,6a]O[5]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	C[6](C[5,6]C[5,6,6a]O[5]H)(C[6]C[6]HH)(CCC)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	112.4830	0.000	1	112.4830	0.000	1	113.8830	4.411	3	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	112.8680	0.000	1	112.8680	0.000	1	113.8830	4.411	3	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-3:	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H){2|H<1>,5|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){2|C<4>,6|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2{1|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	113.7418	2.403	5	113.8548	4.695	6	113.9840	4.030	7	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){2|C<4>,6|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(H)2{1|O<2>,4|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	114.4200	0.000	1	113.8548	4.695	6	113.9840	4.030	7	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HO)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HO)(H)2{1|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	114.7590	0.000	1	114.7590	0.000	1	113.9840	4.030	7	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HO)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HO)(H)2{1|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	111.1930	0.000	1	111.1930	0.000	1	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2{1|C<2>,1|C<3>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	113.3230	0.000	1	113.3230	0.000	1	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(H)2{1|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	110.5630	0.000	1	110.5630	0.000	1	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	115.9130	0.000	1	112.5883	8.290	3	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	110.9090	0.000	1	112.5883	8.290	3	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	110.9430	0.000	1	112.5883	8.290	3	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	110.6960	0.358	2	110.6960	0.128	2	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	114.7045	0.961	2	115.0970	0.924	3	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	115.8820	0.000	1	115.0970	0.924	3	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(H)2{1|C<4>,2|C<3>,2|O<2>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	113.7070	0.000	1	113.7070	0.000	1	112.7695	4.731	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CCHH)(CHH)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CH)(H)2{1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CCHH)(CHH)	107.1220	0.000	1	107.1220	0.000	1	109.5347	6.151	3	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CH)(H)2{1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.7410	1.889	2	110.7410	3.570	2	109.5347	6.151	3	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[3x6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[3x6]C[4x6]O[6,6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[3x6]C[4x6]O[6,6]O)(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9286	1.769	9	112.9286	3.130	9	112.9286	3.130	9	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[4x6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]CH)(H)2{1|H<1>,2|O<1>,6|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	109.7980	1.451	2	109.7980	2.105	2	109.7980	2.105	2	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,5,6]C[5,5]C[5,6]O[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,5,6]C[5,5]C[5,6]O[5])(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,2|O<2>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.7255	0.392	2	112.7255	0.154	2	112.7255	0.154	2	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6,6]C[5,5]C[6,6]O[5,6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>}	C[6](C[5,6,6]C[5,5]C[6,6]O[5,6])(C[6]C[6]CH)(H)2{2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.6815	2.481	4	111.6815	6.155	4	112.2301	3.787	8	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6,6]C[5,6]2O[5,6])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>}	C[6](C[5,6,6]C[5,6]2O[5,6])(C[6]C[6]CH)(H)2{2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.9000	0.000	2	113.9000	0.000	2	112.2301	3.787	8	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6,6]C[6,6]O[5,6]O[5])(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6,6]C[6,6]O[5,6]O[5])(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.6575	0.779	2	111.6575	0.606	2	112.2301	3.787	8	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6]C[5,6,6]O[5]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6,6]O[5]O)(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0285	0.083	2	115.0285	0.007	2	113.2332	2.858	5	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<2>,3|H<1>}	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.7400	0.000	1	112.0363	0.341	3	113.2332	2.858	5	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<2>,3|H<1>}	C[6](C[5,6]C[5,6]S[5]H)(C[6]C[6]CH)(H)2{1|O<2>,1|P<4>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.1845	0.742	2	112.0363	0.341	3	113.2332	2.858	5	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6850	0.699	2	112.7477	0.256	3	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.8730	0.000	1	112.7477	0.256	3	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.0060	0.000	1	112.4875	4.390	2	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(H)2{1|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	113.9690	0.000	1	112.4875	4.390	2	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.1710	0.000	1	112.5580	3.099	3	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.5730	0.000	1	112.5580	3.099	3	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(H)2{1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	113.9300	0.000	1	112.5580	3.099	3	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(H)2{1|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.5180	0.000	1	110.5180	0.000	1	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)(H)2{3|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	114.2930	0.000	1	114.2930	0.000	1	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.3080	0.000	1	110.8925	0.345	2	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.4770	0.000	1	110.8925	0.345	2	112.2907	2.130	12	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	116.5570	0.000	1	116.5570	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[4x6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[4x6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.1086	1.642	9	112.1086	2.696	9	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CN[5]HH)(CCH)	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,5,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,2|N<3>}	C(C[6]C[6]2H)(CN[5]HH)(CCH)	110.6180	0.000	1	110.6180	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.0985	0.312	2	112.0985	0.097	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.6075	0.152	2	111.6075	0.023	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.3680	0.000	1	111.3680	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.4395	0.103	2	110.4395	0.011	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<2>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0723	0.096	3	115.0723	0.009	3	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6](C[6]C[6]ClH)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	112.2480	0.000	1	112.2480	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.1460	0.000	1	111.1460	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.6105	0.062	2	110.6105	0.004	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(H)2{1|C<3>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.1365	0.644	2	111.1365	0.415	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4780	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.7970	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	113.3800	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	114.8280	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.3010	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.0450	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4340	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9140	0.000	1	113.6471	1.177	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	114.6580	0.000	1	112.9155	6.073	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.1730	0.000	1	112.9155	6.073	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	115.1300	0.000	1	115.1300	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9070	0.000	1	112.9070	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CCH)	110.2050	0.000	1	110.2050	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.6955	0.607	2	111.1185	0.190	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	111.2130	0.000	1	111.1185	0.190	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	111.2688	0.346	5	111.1185	0.190	8	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.0415	1.566	2	111.8863	0.851	4	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.7310	0.065	2	111.8863	0.851	4	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	113.5710	0.000	1	113.5710	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]B[5]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|B<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]B[5]C[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4890	0.000	1	112.4890	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.3987	0.334	6	112.3987	0.112	6	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CH)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.1060	0.000	1	112.1060	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(CHH)	110.1745	1.710	2	110.1745	2.926	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]CH)(H)2{1|Cl<1>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4090	1.974	2	112.4090	3.898	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.3110	0.000	1	112.3110	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[5]HO)(CCH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[5]HO)(CCH)	112.5015	0.482	2	112.5015	0.232	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CC[6]HH)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(CHH)	115.6255	0.161	2	115.6255	0.026	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CCC)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CCC)	112.3010	1.231	4	112.3010	1.515	4	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|Cl<1>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.4155	0.894	2	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.8480	0.000	1	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.6490	2.288	2	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.4917	0.600	3	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|S<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4980	0.000	1	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.9738	2.312	6	113.2529	3.313	15	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CHHO)(CCH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CHHO)(CCH)	112.9130	2.478	4	112.9130	6.138	4	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CSiHH)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CSiHH)(CHH)	111.1140	0.000	1	111.1140	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.4660	0.000	1	111.5198	0.875	5	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.2890	1.179	3	111.5198	0.875	5	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(H)2{1|S<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.2660	0.000	1	111.5198	0.875	5	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HP)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HP)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6560	1.537	6	112.6560	2.364	6	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.2070	0.000	1	112.3780	0.058	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.5490	0.000	1	112.3780	0.058	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	113.5870	1.184	2	113.5870	1.401	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.4810	0.000	1	111.7130	1.180	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)2(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	110.9450	0.000	1	111.7130	1.180	2	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.1440	0.000	1	111.1440	0.000	1	112.4531	2.650	112	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:Si-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2	C(C[6]C[6]2H)(SiC3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(SiC3)(CHH)	109.5700	0.000	1	109.5700	0.000	1	109.5700	0.000	1	112.4633	3.166	180	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC[6])(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	118.3960	0.000	1	118.3960	0.000	1	118.3960	0.000	1	118.3960	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H)	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H){1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(O)2	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.2740	0.000	1	111.2740	0.000	1	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	108.9037	0.374	3	108.9037	0.140	3	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OC)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.2260	0.000	1	112.2260	0.000	1	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	106.6870	0.308	2	106.6870	0.095	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OC)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OC)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	114.1040	0.000	1	112.3870	5.896	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OC)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OC)(H){1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.6700	0.000	1	112.3870	5.896	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.8820	0.000	1	110.8820	0.000	1	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(OH)(H){1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	109.2020	1.352	2	109.2020	1.828	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HI)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HI)(OH)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.9590	0.000	1	112.1170	0.050	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HI)(OH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HI)(OH)(H){1|N<4>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.2750	0.000	1	112.1170	0.050	2	110.1342	4.803	14	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.4657	2.231	4	110.4657	4.977	4	110.8013	3.794	9	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.2170	0.713	3	110.2170	0.508	3	110.8013	3.794	9	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(OC)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HO)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	112.3490	2.852	2	112.3490	8.137	2	110.8013	3.794	9	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl)	C[6](C[6]C[5,6]HH)(C[6]C[6]ClC)(OH)(H)	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>}	C[6](C[6]C[5,6]HH)(C[6]C[6]ClC)(OH)(H){2|C<3>,3|C<4>}	C(C[6]C[6]2Cl)(OC)(O)	108.7120	0.000	1	108.7120	0.000	1	108.7120	0.000	1	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,3x6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H)	C[6](C[5,3x6]C[5,3x6]C[3x6]C[5])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,3x6]C[5,3x6]C[3x6]C[5])(C[6]C[6]CH)(OH)(H){1|O<1>,3|C<4>,3|H<1>,3|O<2>}	C(C[6]C[6]2H)(OH)(O)	116.2360	2.274	2	116.2360	5.171	2	116.2360	5.171	2	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6660	0.000	1	110.6660	0.000	1	110.3578	0.456	5	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(OH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HN)(OH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.8970	0.000	1	110.8970	0.000	1	110.3578	0.456	5	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)2(OH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(OH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.9205	1.027	2	109.9205	1.056	2	110.3578	0.456	5	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2H)(OH)(O)	110.3850	0.000	1	110.3850	0.000	1	110.3578	0.456	5	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	110.7527	5.544	32	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(OC)(H)	C(C[6]C[6,6]C[6]H)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6,6]CH)(C[6]O[6]CC)(OC)(H){3|C<3>}	C(C[6]C[6,6]C[6]H)(CCC)(H)	120.2010	0.000	1	120.2010	0.000	1	115.5510	43.245	2	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H){1|O<2>,3|C<4>,7|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(OH)(H){2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	110.9010	0.000	1	110.9010	0.000	1	115.5510	43.245	2	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CN)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H){2|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CN)(H){2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	C[6](C[6]C[6]CH)(CC[6a]CH)(O[6]C[6])(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(CC[6a]CH)(O[6]C[6])(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(NCH)(O)	112.9080	0.000	1	112.9080	0.000	1	112.9080	0.000	1	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(OC)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H){2|H<1>,3|C<4>}	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(OC)(H){1|C<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.1330	0.000	1	112.1330	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	110.2220	0.000	1	110.2220	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(OH)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.5320	0.000	1	112.5320	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	110.8510	0.000	1	110.8510	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)2(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(OH)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	115.2620	0.000	1	115.2620	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.6260	1.237	2	112.6260	1.531	2	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.1470	0.000	1	113.1470	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HO)2(CCH)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]HO)2(CCH)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6]C[6]CH)(OH)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	116.8280	0.000	1	116.8280	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	112.3990	0.222	2	112.3990	0.049	2	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)2(OH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(OH)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	115.3120	0.000	1	115.3120	0.000	1	113.0281	3.729	12	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H)	C[6](C[6]C[6]CH)2(OH)(H)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(OH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	110.6285	0.342	2	110.6285	0.117	2	110.6285	0.117	2	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	111.0070	0.000	1	111.0070	0.000	1	111.0070	0.000	1	112.8715	6.301	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(OSi)(H)	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(OSi)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	110.9880	0.000	1	110.9880	0.000	1	110.9880	0.000	1	112.6128	3.891	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OC)(H)	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OC)(H){1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	114.0260	0.000	1	114.0260	0.000	1	114.3085	0.160	2	112.6128	3.891	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OC)(H)	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OC)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[6]C[6]2H)(CHH)(COO)	114.5910	0.000	1	114.5910	0.000	1	114.3085	0.160	2	112.6128	3.891	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(OC)(H)	C(C[6]C[6]2H)(CHH)(COO)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(OC)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CHH)(COO)	110.8460	0.000	1	110.8460	0.000	1	110.8460	0.000	1	112.6128	3.891	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,3x6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H)	C[6](C[5,3x6]C[5,3x6]C[3x6]C[5])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,3x6]C[5,3x6]C[3x6]C[5])(C[6]C[6]CH)(OH)(H){1|O<1>,3|C<4>,3|H<1>,3|O<2>}	C(C[6]C[6]2H)(CH3)(O)	113.6640	3.888	2	113.6640	15.114	2	113.6640	15.114	2	113.0627	5.814	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6])(H)	C(C[6]C[6]2H)(CF3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6])(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CF3)(O)	113.1260	0.000	1	113.1260	0.000	1	113.1260	0.000	1	113.0627	5.814	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H)	C[6](C[6]C[6]CH)2(OSi)(H)	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(OSi)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC3)(O)	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	113.0627	5.814	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[3,6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CH)(OH)(H){2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	110.6960	0.000	1	110.6960	0.000	1	110.6960	0.000	1	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.7530	0.000	1	112.7530	0.000	1	113.4880	1.080	2	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OS)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(OS)(H){3|H<1>,5|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	114.2230	0.000	1	114.2230	0.000	1	113.4880	1.080	2	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OSi)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OSi)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.1890	0.000	1	111.1890	0.000	1	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[5a]C[6]O)(C[6]C[6]CH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5a]C[6]O)(C[6]C[6]CH)(OH)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6180	3.701	2	112.6180	13.697	2	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OS)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OS)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.5020	0.287	2	114.5020	0.082	2	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	114.2300	0.000	1	114.2300	0.000	1	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.6150	0.105	2	112.5850	0.615	7	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.9017	0.696	3	112.5850	0.615	7	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.0800	0.192	2	112.5850	0.615	7	112.9042	2.346	13	112.8391	2.315	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:1:	4:4:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OSi)(H)	C(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OSi)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)2	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:2:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-2:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)2	C(C[6]C[6]2H)(CCHO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC)2{1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHO)(O)	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	N[5]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	111.7700	0.000	1	111.7700	0.000	1	111.7700	0.000	1	111.7700	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:O-1:O-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H)	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H){1|N<4>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(O)2	113.2430	0.000	1	113.2430	0.000	1	113.2430	0.000	1	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C[6a]-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6]CH)(C[6a]C[6a]2)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H){1|C<4>,1|H<1>,6|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6]CH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	110.4500	0.000	1	110.4500	0.000	1	110.3217	0.126	3	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){3|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(H)(O)	110.2575	0.477	2	110.2575	0.228	2	110.3217	0.126	3	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(O)2	110.6550	0.000	1	112.5686	1.736	8	113.4281	4.158	12	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	112.8420	1.152	7	112.5686	1.736	8	113.4281	4.158	12	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(O)2	115.1470	2.299	4	115.1470	5.285	4	113.4281	4.158	12	112.5699	5.519	17	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,5,6]C[6]H)(OC)(O)	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[3]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H)	C[6](C[6]C[5,6]CH)(C[3]C[3]2H)(C[6]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[3]C[3]2H)(C[6]C[6]H)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	113.2395	4.300	2	113.2395	18.489	2	113.2395	18.489	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	111.9120	0.000	1	111.9120	0.000	1	110.3325	4.990	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	108.7530	0.000	1	108.7530	0.000	1	110.3325	4.990	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H)	C[6](C[6]C[5,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]H)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]C[6]H)(C[6]C[5,6]CH)(C[6]C[6]H)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.4475	2.484	2	112.4475	6.171	2	112.4475	6.171	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CH)(NOO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CH)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.2170	0.000	1	112.2170	0.000	1	111.0690	2.636	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6,6]HO)(NOO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]CH)(C[6]C[6,6]HO)(NOO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.9210	0.000	1	109.9210	0.000	1	111.0690	2.636	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.4540	0.000	1	110.4540	0.000	1	110.1297	3.760	3	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.8860	0.000	1	111.8860	0.000	1	110.1297	3.760	3	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.0490	0.000	1	108.0490	0.000	1	110.1297	3.760	3	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(OH)(O)	111.1030	1.693	2	111.1030	2.866	2	111.1030	2.866	2	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NN)(O)	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CH)2(CCH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.5080	0.000	1	110.5080	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.3370	0.000	1	114.3370	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.9240	1.325	6	111.9240	1.755	6	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.6450	0.000	1	112.6450	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.7500	0.000	1	110.7095	0.003	2	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6690	0.000	1	110.7095	0.003	2	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC[6])(O)	111.8440	2.986	4	111.8440	8.917	4	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OCo)(O)	111.9520	0.000	1	111.9520	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	112.5915	1.250	12	112.1902	1.279	26	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.4765	0.335	4	112.1902	1.279	26	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.9941	1.059	10	112.1902	1.279	26	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	108.9130	0.000	1	108.9130	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.8660	0.000	1	111.8660	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.5845	1.491	2	111.5845	2.224	2	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.1380	0.000	1	110.1380	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	111.5610	0.781	2	111.5610	0.609	2	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	114.8716	2.661	8	114.8716	7.080	8	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	108.7850	0.000	1	108.7850	0.000	1	112.2706	3.828	58	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.5760	0.000	1	110.5760	0.000	1	111.0870	1.237	8	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.9857	1.544	4	110.9857	2.384	4	111.0870	1.237	8	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(NOO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(NOO)(H){1|C<4>,1|N<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.6070	0.000	1	110.6070	0.000	1	111.0870	1.237	8	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)2(NCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(NCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.7850	0.000	2	111.7850	0.000	2	111.0870	1.237	8	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	Si[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	110.4230	0.000	1	110.4230	0.000	1	110.4230	0.000	1	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:2:1:	Si[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]Si[6]C[6]H)(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]Si[6]C[6]H)(OC)(O)	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	112.0186	3.814	83	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	110.6160	0.000	1	110.6160	0.000	1	110.6160	0.000	1	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	108.6625	0.926	2	108.6625	0.857	2	108.6625	0.857	2	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	P[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H)	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H){1|O<2>,2|C<3>,2|W<6>,3|C<4>}	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H){1|C<4>,1|P<4>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.3570	0.000	1	112.3570	0.000	1	112.3570	0.000	1	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	110.1085	0.477	4	110.1085	0.228	4	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	107.9850	0.000	1	107.9850	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	109.8010	0.000	1	109.8010	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	110.7480	0.000	1	110.7480	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]N)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	C(C[6]C[6]2H)(CC[6a]N)(H)	112.9090	0.000	1	112.9090	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	116.4300	0.000	1	113.8785	13.020	2	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.3270	0.000	1	113.8785	13.020	2	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	112.6065	0.564	2	112.6065	0.318	2	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	112.4470	0.000	1	112.4470	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	107.6360	0.000	1	107.6360	0.000	1	111.0664	5.117	14	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(H)	113.0820	0.000	1	113.0820	0.000	1	113.0820	0.000	1	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	111.3810	2.049	2	111.3810	4.199	2	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	109.1195	1.882	2	109.1195	3.540	2	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHN)(O)	111.1495	1.072	22	111.1495	1.149	22	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(NCC)(O)	110.3930	0.000	1	110.3930	0.000	1	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	111.5410	0.980	2	111.5410	0.960	2	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	109.5600	0.000	1	109.5600	0.000	1	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHN)(O)	111.3513	0.425	3	111.3513	0.180	3	111.0115	1.389	33	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(NOO)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(NOO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	113.0350	0.440	4	113.0350	0.194	4	113.0350	0.194	4	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:C[4]-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCS)(H)	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCS)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[4]C[4]2)(H)	113.2930	0.000	1	113.2930	0.000	1	113.2930	0.000	1	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	110.5974	1.389	5	110.7480	1.498	12	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	110.6803	1.397	4	110.7480	1.498	12	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	111.0893	1.103	3	110.7480	1.498	12	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6]H)(O)	111.4409	1.325	18	111.6147	1.575	22	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6]H)(O)	112.3967	0.275	4	111.6147	1.575	22	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(NCC)(O)	109.2270	0.000	1	109.2270	0.000	1	111.2493	1.753	35	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:1:	P[5,5,6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H)	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H)	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H){1|C<4>,1|P<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H){1|O<2>,2|C<3>,2|W<6>,3|C<4>}	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	117.0560	0.000	1	117.0560	0.000	1	117.0560	0.000	1	111.2678	2.645	93	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CC[5a]H)(CCO)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CC[5a]H)(CCO)	115.9060	0.000	1	115.9060	0.000	1	115.9060	0.000	1	115.9060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(CC[6a]HH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(O)	109.8650	0.000	1	109.8650	0.000	1	112.5917	6.784	3	112.5917	6.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(CC[6]HO)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HO)(O)	115.0540	0.000	1	115.0540	0.000	1	112.5917	6.784	3	112.5917	6.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H){3|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CH3)(O)	112.8560	0.000	1	112.8560	0.000	1	112.5917	6.784	3	112.5917	6.784	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(CN[5]HH)(CCH)	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[6]2H)(CN[5]HH)(CCH)	114.5570	0.000	1	114.5570	0.000	1	114.5570	0.000	1	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H)	C[6](C[5]C[5]2H)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5]C[5]2H)(C[6]C[6]CH)(C[6]C[6]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	111.9973	0.656	4	111.9973	0.430	4	112.0502	0.430	6	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.5130	0.000	1	111.5130	0.000	1	112.0502	0.430	6	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	112.7990	0.000	1	112.7990	0.000	1	112.0502	0.430	6	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]O)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	111.7480	0.000	1	111.7480	0.000	1	112.4747	0.427	3	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.0150	0.000	1	112.8380	0.063	2	112.4747	0.427	3	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]O)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.6610	0.000	1	112.8380	0.063	2	112.4747	0.427	3	112.3961	0.851	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:1:	4:4:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CH3)2	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)2	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:2:	4:2:1:	C[6]-4:C[6]-4:C-3:F-1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F){3|C<3>,4|H<1>}	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2F)(OC)(O)	108.7350	0.000	1	108.7350	0.000	1	108.7350	0.000	1	111.2120	4.666	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.4505	0.360	2	112.4505	0.130	2	112.4505	0.130	2	111.2120	4.666	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[3]-4:C[6]-4:C[6]-3:O-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H)	C[6](C[3]C[3]O[3]C)(C[6]C[6,6]CH)(C[6]C[6]C)(OH)	C(C[6]C[6,6]C[6]H)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[6](C[3]C[3]O[3]C)(C[6]C[6,6]CH)(C[6]C[6]C)(OH){3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	112.5103	1.148	3	112.5103	1.318	3	112.5103	1.318	3	112.2555	1.138	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	111.4910	0.000	1	111.4910	0.000	1	111.4910	0.000	1	112.2555	1.138	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:3:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	116.4760	0.000	1	116.4760	0.000	1	116.4760	0.000	1	116.4760	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:3:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:H-1:O-1:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	112.2120	0.000	1	112.2120	0.000	1	112.2120	0.000	1	112.2120	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:3:3:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C(C[6]C[6]2H)(CC[6a]HH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(O)	115.9770	0.000	1	115.9770	0.000	1	115.9770	0.000	1	115.9770	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	114.5370	0.000	1	114.5370	0.000	1	112.3603	2.776	4	112.3603	2.776	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	110.6110	0.000	1	111.6130	2.008	2	112.3603	2.776	4	112.3603	2.776	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	112.6150	0.000	1	111.6130	2.008	2	112.3603	2.776	4	112.3603	2.776	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.6780	0.000	1	111.6780	0.000	1	112.3603	2.776	4	112.3603	2.776	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:3:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[5a]-3:C[6]-4:C-3:	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H)	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H){1|O<2>,5|C<4>,5|H<1>}	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(H){2|H<1>,3|C<4>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	114.1940	0.000	1	114.1940	0.000	1	114.1940	0.000	1	112.2740	7.373	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	3:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HO)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	110.3540	0.000	1	110.3540	0.000	1	110.3540	0.000	1	112.2740	7.373	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]CH)(CH3)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6,6]CH)(CH3)(H){1|H<1>,1|N<2>,1|S<4>,2|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	109.1080	0.000	1	109.1080	0.000	1	109.1080	0.000	1	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	110.1705	0.028	2	110.1705	0.001	2	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	111.4810	0.000	1	111.4810	0.000	1	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	112.2570	0.000	1	112.2570	0.000	1	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]S[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|S<2>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]S[6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(H)(O)	110.0540	0.000	1	110.0540	0.000	1	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[6]C[6]2H)(H)(O)	110.5910	0.000	1	110.5910	0.000	1	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCCH)(H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCCH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	110.6850	0.000	1	110.6850	0.000	1	110.7727	0.665	7	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-4:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NH3)(H)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NH3)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(O)2	112.3130	2.447	2	112.3787	2.607	4	112.3787	2.607	4	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:N-4:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NH3)(H)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(NH3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	112.4445	1.348	2	112.3787	2.607	4	112.3787	2.607	4	111.1693	2.092	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6]CH)(CH3)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[5,6]CH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	108.8720	0.000	1	108.8720	0.000	1	108.8720	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCCH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[5,6]HH)(CCCH)(H){1|H<1>,1|N<2>,2|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	109.1540	0.000	1	109.1540	0.000	1	111.6955	5.592	4	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	114.7240	0.000	1	114.7240	0.000	1	111.6955	5.592	4	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5,6]CH)(C[6]O[6]HH)(CH3)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]O[6]HH)(CH3)(H){1|C<4>,2|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	110.7360	0.000	1	110.7360	0.000	1	111.6955	5.592	4	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5a,6]CH)(C[6]C[5,6]CH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[6](C[6]C[5a,6]CH)(C[6]C[5,6]CH)(CCHH)(H){4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	112.1680	0.000	1	112.1680	0.000	1	111.6955	5.592	4	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H)	C[6](C[5]C[5]O[5]H)(C[6]C[6,6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[6](C[5]C[5]O[5]H)(C[6]C[6,6]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]CH)(CH3)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H){1|O<1>,2|H<1>,3|C<3>}	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]CH)(CH3)(H){2|C<3>,2|O<2>}	C(C[6]C[6,6]C[6]H)(OC)(O)	110.3250	0.000	1	110.3250	0.000	1	109.7715	0.613	2	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.2180	0.000	1	109.2180	0.000	1	109.7715	0.613	2	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHHN)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHHN)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.9480	0.000	1	111.9480	0.000	1	111.9480	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H)	C[6](C[5]C[5,6]O[5]H)(C[6]C[6]CH)(C[6]C[6]HH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[5]C[5,6]O[5]H)(C[6]C[6]CH)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	116.4030	0.000	1	116.4030	0.000	1	116.4030	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H){1|C<3>,1|N<4>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.4040	1.420	2	112.4040	2.016	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(CH3)(H){1|O<1>,3|C<4>}	C(C[6]C[6]2H)(OH)(O)	110.5690	0.000	1	110.5690	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	113.2655	0.551	2	113.2655	0.303	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.4665	1.606	2	111.4665	2.579	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.6920	0.000	1	111.6920	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.9920	2.100	2	111.9920	4.410	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CH3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|N<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CH3)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	113.4430	0.000	1	113.4430	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(CC[5]HO)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(CC[5]HO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.5525	0.385	2	111.5525	0.149	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	111.8140	0.072	2	111.8140	0.005	2	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.7440	0.000	1	111.7440	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	112.5820	0.000	1	112.5820	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H)	C[6](C[6]C[6]CH)2(CCHH)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H){1|H<1>,3|C<4>}	C[6](C[6]C[6]CH)2(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	114.3040	0.320	4	114.3040	0.102	4	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OH)(O)	110.9445	1.022	4	110.5398	1.315	6	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	109.7305	1.216	2	110.5398	1.315	6	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OH)(O)	110.1350	0.000	1	110.1350	0.000	1	111.9860	2.335	28	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:P-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(PO3)(H)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(PO3)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	116.2810	0.000	1	116.2810	0.000	1	116.2810	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-4:P-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H)	C[6](C[6]C[6]CH)(N[6]C[6]HH)(PO3)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]HH)(PO3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	115.4980	0.000	1	115.4980	0.000	1	115.4980	0.000	1	112.0715	4.152	41	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5,6]CH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CCC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[5,6]CH)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CCC)(O)	113.2150	0.000	1	113.2150	0.000	1	113.2150	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	111.9140	0.000	1	111.9140	0.000	1	111.9140	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:Si-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SiC[6a]CC)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SiC[6a]CC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	110.8970	0.000	1	110.8970	0.000	1	110.8970	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[5a]-3:O-1:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	109.8700	0.000	1	109.8700	0.000	1	109.8700	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(O)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(O){2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.5920	0.000	1	112.5920	0.000	1	112.5920	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	110.9970	0.000	1	110.9970	0.000	1	110.9970	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2H)(CCH)(H)	111.5410	0.000	1	111.5410	0.000	1	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	112.0500	0.000	1	112.0500	0.000	1	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)2(CCCH)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)2(CCCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.8990	0.000	1	111.8990	0.000	1	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CH3)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	111.5820	0.000	1	111.5820	0.000	1	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	114.7140	0.000	1	112.9515	6.213	2	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)2(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[6]CH)2(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	111.1890	0.000	1	112.9515	6.213	2	112.1625	1.653	6	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:H-1:	C[6](C[6]C[6]MoC)(C[6]C[6]CH)(CHN)(H)	C[6](C[6]C[6]MoP)(C[6]C[6]CH)(CC3)(H)	C(C[6]C[6]2H)(NMoC)(H)	C[6](C[6]C[6]MoC)(C[6]C[6]CH)(CHN)(H){1|C<4>,1|H<1>,1|P<4>}	C[6](C[6]C[6]MoP)(C[6]C[6]CH)(CC3)(H){3|C<4>}	C(C[6]C[6]2H)(NMoC)(H)	104.7150	0.000	1	104.7150	0.000	1	104.7150	0.000	1	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	111.3592	0.760	6	111.3592	0.578	6	111.7868	2.072	13	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	112.1750	0.000	1	112.1750	0.000	1	111.7868	2.072	13	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	112.7613	2.118	3	112.7613	4.485	3	111.7868	2.072	13	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CF3)(H)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CF3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(NCH)(O)	112.6605	1.080	2	112.6605	1.166	2	111.7868	2.072	13	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)2(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(NC[6]C)(O)	109.2930	0.000	1	109.2930	0.000	1	111.7868	2.072	13	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	111.0420	0.000	1	111.0420	0.000	1	111.0670	0.001	2	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	111.0920	0.000	1	111.0920	0.000	1	111.0670	0.001	2	111.4465	3.396	29	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:3:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2H)(CHO)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CCHH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHO)(COO)	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	107.9300	0.000	1	107.9300	0.000	1	107.9300	0.000	1	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	116.3488	1.943	5	115.3435	9.085	6	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	110.3170	0.000	1	115.3435	9.085	6	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	114.8560	0.000	1	114.8560	0.000	1	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	114.0770	0.000	1	114.0770	0.000	1	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]HH)(H){1|O<2>,4|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	112.1810	0.378	2	112.1810	0.143	2	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)2(CCO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CH3)(O)	109.5560	0.000	1	111.4755	7.369	2	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)2(CCO)(H)	C[6](C[6]C[6]CH)2(CH3)(H)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	113.3950	0.000	1	111.4755	7.369	2	114.0256	7.624	12	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HO)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]2C)(C[6]C[6]CH)(C[6]C[6]HO)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	123.1070	0.000	1	123.1070	0.000	1	123.1070	0.000	1	114.2389	15.604	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(CHH)	118.1850	0.000	1	118.1850	0.000	1	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[6]C[3,6]HO)(C[6]C[6]CH)(CH3)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[3,6]HO)(C[6]C[6]CH)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.2480	0.000	1	114.2480	0.000	1	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C[6](C[6]C[3,6]HO)(C[6]C[6]CH)(CHHO)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[3,6]HO)(C[6]C[6]CH)(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.5180	0.000	1	114.5180	0.000	1	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CCH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CCH)	112.4120	0.000	1	112.4120	0.000	1	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.0460	0.000	1	112.8375	0.958	4	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	114.0380	0.000	1	112.8375	0.958	4	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	112.1330	0.631	2	112.8375	0.958	4	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	113.8510	0.000	1	113.8510	0.000	1	113.8404	3.555	9	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:Si-4:C-3:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HO)(H)	C(C[6]C[6]2H)(SiC3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(SiC3)(CHH)	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	113.9677	3.322	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[5,6]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OC)	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OC){3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	113.2770	0.000	1	113.2770	0.000	1	113.2770	0.000	1	110.5215	6.206	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCHH)(OH){3|C<4>,5|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	110.5215	6.206	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	109.6750	0.000	1	109.6750	0.000	1	108.5910	2.350	2	110.5215	6.206	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	107.5070	0.000	1	107.5070	0.000	1	108.5910	2.350	2	110.5215	6.206	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:1:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(OH){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	109.1670	0.884	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	109.8320	0.000	1	109.8320	0.000	1	109.8320	0.000	1	109.1670	0.884	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH){1|H<1>,1|N<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.1250	0.000	1	111.4213	0.078	3	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	111.5695	0.155	2	111.4213	0.078	3	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CF3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H){1|S<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CF3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	112.4740	0.000	1	112.4740	0.000	1	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClHH)(OH)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CClHH)(OH){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	110.6430	0.000	1	110.6430	0.000	1	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H)	C[6](C[6]C[6]CH)2(CCHH)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H){2|H<1>,3|C<3>}	C[6](C[6]C[6]CH)2(CCHH)(OH){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	111.8190	0.000	1	111.8190	0.000	1	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.6240	0.000	1	110.6240	0.000	1	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	109.3470	0.083	2	109.3470	0.007	2	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	110.7820	0.000	1	110.3930	1.143	4	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	110.2633	1.270	3	110.3930	1.143	4	110.7762	1.127	13	110.7762	1.127	13	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH)	C(C[6]C[3,6]C[6]H)(CCC)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[3,6]C[6]H)(CCC)(H)	117.3875	1.182	2	115.8597	7.701	3	115.3872	5.267	5	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH)	C(C[6]C[3,6]C[6]H)(CCC)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,2|H<1>,6|C<4>}	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH){1|O<2>,5|C<4>,5|H<1>}	C(C[6]C[3,6]C[6]H)(CCC)(H)	112.8040	0.000	1	115.8597	7.701	3	115.3872	5.267	5	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH)	C(C[6]C[3,6]C[6]H)(CHH)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,2|H<1>,6|C<4>}	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH){1|O<2>,4|C<4>,6|H<1>}	C(C[6]C[3,6]C[6]H)(CHH)(H)	113.2660	0.000	1	113.2660	0.000	1	115.3872	5.267	5	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5]C[6]O)(CCH)(H)	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH)	C(C[6]C[3,6]C[6]H)(CHH)(H)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[3,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH){2|O<2>,4|H<1>,5|C<4>}	C(C[6]C[3,6]C[6]H)(CHH)(H)	116.0910	0.000	1	116.0910	0.000	1	115.3872	5.267	5	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5]C[6]O)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH)	C(C[6]C[5,6]C[6]H)(CHH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5]C[6]O)(CCH)(H){1|N<2>,1|N<3>,2|H<1>,6|C<4>}	C[6](C[6]C[5,6]CH)(C[5]C[5]2H)(C[6]C[6]CH)(OH){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	115.3252	0.237	4	115.3252	0.056	4	115.3252	0.056	4	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(OH){2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	111.7105	0.945	2	111.7105	0.894	2	111.8687	0.522	3	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CClHH)(OH)	C(C[6]C[6,6]C[6]H)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CClHH)(OH){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	112.1850	0.000	1	112.1850	0.000	1	111.8687	0.522	3	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH)	C(C[6]C[6]2H)(CCC)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH){2|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2H)(CCC)(H)	117.2460	0.000	1	117.2460	0.000	1	115.1623	3.151	4	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.4980	0.000	1	113.6945	0.077	2	115.1623	3.151	4	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.8910	0.000	1	113.6945	0.077	2	115.1623	3.151	4	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H)	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C[6](C[5]C[5]2H)(C[6]C[6]CH)2(OH){1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C(C[6]C[6]2H)(CHH)(H)	116.0140	0.000	1	116.0140	0.000	1	115.1623	3.151	4	114.6557	4.035	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(CH3)(OH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	111.8110	0.000	1	111.8110	0.000	1	111.8110	0.000	1	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CH3)(OH){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	111.6380	0.000	1	111.6380	0.000	1	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CH3)(OH){1|H<1>,1|N<2>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	112.2487	1.017	3	112.2487	1.035	3	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(OH){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(O)	111.3410	1.139	4	111.3410	1.296	4	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	110.8140	0.000	1	110.8140	0.000	1	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	114.6500	0.000	1	114.6500	0.000	1	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH){1|Cl<1>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	111.7475	0.668	2	111.7475	0.447	2	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(OH){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	110.7370	0.000	1	110.7370	0.000	1	111.8034	1.509	13	112.0905	2.526	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH)	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[4x6]C[6]H)(OC)(O)	112.2160	0.000	1	112.2160	0.000	1	112.2160	0.000	1	111.9180	2.247	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH)	C(C[6]C[5,6,6]C[6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[5,6,6]C[6]H)(OC)(O)	112.8690	0.051	2	112.8690	0.003	2	112.8690	0.003	2	111.9180	2.247	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:3:	4:2:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	109.7180	0.000	1	109.7180	0.000	1	109.7180	0.000	1	111.9180	2.247	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	3:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	114.9430	0.000	1	114.9430	0.000	1	114.9430	0.000	1	114.9430	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:1:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:H-1:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(H)(O)	112.1010	0.000	1	112.1010	0.000	1	112.1010	0.000	1	112.1010	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H)	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	117.6890	0.000	1	117.6890	0.000	1	117.6890	0.000	1	114.1903	9.405	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(OH)(O)	111.9670	0.000	1	111.9670	0.000	1	112.4410	0.449	2	114.1903	9.405	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OH)(O)	112.9150	0.000	1	112.9150	0.000	1	112.4410	0.449	2	114.1903	9.405	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCH)(H)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3)	C(C[6]C[5,6]C[6]H)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCH)(H){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CCHH)(CH3){2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	114.7790	0.000	1	114.7790	0.000	1	114.7790	0.000	1	113.4565	0.861	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CCHH)(CH3){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	113.6237	0.206	3	113.6237	0.042	3	113.1920	0.552	5	113.4565	0.861	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2H)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	111.9420	0.000	1	111.9420	0.000	1	113.1920	0.552	5	113.4565	0.861	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(CH3)	C(C[6]C[6]2H)(CHH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCHH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	113.1470	0.000	1	113.1470	0.000	1	113.1920	0.552	5	113.4565	0.861	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[5,5,6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H)	C[6](C[5,5,6,6]C[3x5,6,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H){2|C<4>,3|C<3>}	C[6](C[5,5,6,6]C[3x5,6,6]C[5,6]C[5])(C[6]C[6]CH)(CCHH)(CH3){2|H<1>,2|O<1>,2|O<2>,3|C<4>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	111.0210	0.000	1	111.0210	0.000	1	111.0210	0.000	1	112.2093	1.065	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:3:4:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H){1|C<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	112.8035	0.107	2	112.8035	0.011	2	112.8035	0.011	2	112.2093	1.065	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)2	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	115.8830	0.259	2	115.8830	0.067	2	115.8830	0.067	2	114.9853	1.246	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	114.5600	0.000	1	114.5600	0.000	1	114.5600	0.000	1	114.9853	1.246	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C[6]-4:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]CH)2(CH3)2	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)2(O)	113.6150	0.000	1	113.6150	0.000	1	113.6150	0.000	1	114.9853	1.246	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	117.8740	0.000	1	116.4943	1.430	3	116.4943	1.430	3	116.2993	1.743	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){4|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	115.8045	0.064	2	116.4943	1.430	3	116.4943	1.430	3	116.2993	1.743	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H)	C[6](C[6]C[3x6]HO)(C[6]C[6]CH)(CH3)2	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[3x6]HO)(C[6]C[6]CH)(CH3)2{2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	116.5310	2.130	2	116.5310	4.536	2	116.1043	2.814	3	116.2993	1.743	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:1:	4:4:4:4:	4:4:3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H)	C[6](C[6]C[6]CH)2(CCHH)(CH3)	C(C[6]C[6]2H)(CH3)(CHH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)2(CCHH)(CH3){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	115.2510	0.000	1	115.2510	0.000	1	116.1043	2.814	3	116.2993	1.743	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-2:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.0950	0.000	1	111.0950	0.000	1	111.0950	0.000	1	111.0950	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:C-2:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(CH3)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]C)(CH3)(O)	106.3365	0.120	2	106.3365	0.014	2	106.3365	0.014	2	108.4780	6.930	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CHHO)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2O)(CHHO)(O)	110.6195	1.559	2	110.6195	2.431	2	110.6195	2.431	2	108.4780	6.930	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCC)(OH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CH3)(CHH)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCC)(OH){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2O)(CH3)(CHH)	114.3060	0.000	1	114.3060	0.000	1	114.3060	0.000	1	114.3060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[5a,6]-3:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]CC)(OH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN){1|H<1>,5|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]CC)(OH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	108.9075	0.215	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN){1|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H){1|N<3>,1|S<1>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	109.2350	0.000	1	109.2350	0.000	1	109.2350	0.000	1	108.9075	0.215	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN){1|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6]H)(H){1|N<2>,1|S<1>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){1|Cl<1>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.8600	0.000	1	107.8600	0.000	1	107.8600	0.000	1	107.8600	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.2430	0.000	1	108.2430	0.000	1	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.5290	0.000	1	109.5290	0.000	1	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,1|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]CH)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.9190	0.000	1	110.9190	0.000	1	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	105.1860	0.000	1	109.2557	12.791	3	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<4>,4|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.2905	0.859	2	109.2557	12.791	3	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,1|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.8380	0.000	1	107.9080	0.010	2	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)2(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.9780	0.000	1	107.9080	0.010	2	109.0343	4.671	8	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-2:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(NC)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NC){4|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	111.2485	1.856	4	111.2485	3.446	4	111.2485	3.446	4	109.7723	5.101	12	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:3:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO){3|C<3>,6|H<1>}	C(C[6]C[6]2O)(OC)(O)	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	3:4:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6]-3:C[6]-4:C-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CH3)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CO)(CH3)2{3|C<4>,4|H<1>}	C(C[6]C[6]2O)(OC)(O)	111.4830	0.000	1	111.4830	0.000	1	111.4830	0.000	1	111.4830	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]O[6]HH)2(CNO)(NC)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NC){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(NC[6]H)(O)	109.0430	3.292	2	109.0430	10.839	2	109.0430	10.839	2	109.0430	10.839	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:2:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH)	C[6](C[6]C[6]CO)(O[6]C[6])(H)2	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CH3)(O)	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.0870	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHO)(OSi)	C[6](C[6]C[5,6]CO)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]O)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHO)(OSi){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]CO)(C[6]C[6]H)(H)2{1|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]O)(H)(O)	108.1554	0.702	8	108.1554	0.492	8	108.1554	0.492	8	108.1554	0.492	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1940	0.000	1	110.1940	0.000	1	110.8655	0.902	2	109.5573	6.614	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){5|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.5370	0.000	1	111.5370	0.000	1	110.8655	0.902	2	109.5573	6.614	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(NS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS){1|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	105.7900	0.000	1	105.7900	0.000	1	105.7900	0.000	1	109.5573	6.614	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2O)(OC)(O)	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	109.5573	6.614	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2	C(C[6]C[6]2O)(CC[6a]H)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,1|F<1>,2|H<1>}	C(C[6]C[6]2O)(CC[6a]H)(H)	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)2(CCC)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2	C(C[6]C[6]2O)(CC[6a]H)(CCO)	C[6](C[6]C[6]HH)2(CCC)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2O)(CC[6a]H)(CCO)	111.7000	1.710	2	111.7000	2.923	2	111.7000	2.923	2	111.7000	2.923	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH)	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2O)(CH3)(O)	107.3560	0.000	1	107.3560	0.000	1	107.3560	0.000	1	107.3560	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN)	C[6](C[6]C[5a,6]C[6a]H)(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN){1|H<1>,5|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(C[6a]C[6a]2)(C[6]C[6]CC)(H){2|O<2>,3|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	106.1300	0.000	1	106.1300	0.000	1	106.1300	0.000	1	106.1300	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:N-2:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC)	C[6](C[6]C[5,6]CN)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	C(C[6]C[5,6]C[6]N)(OC)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC){2|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[5,6]CN)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|O<2>,2|H<1>,2|S<2>,3|C<3>}	C(C[6]C[5,6]C[6]N)(OC)(O)	109.6510	0.000	1	109.6510	0.000	1	109.6510	0.000	1	108.7805	1.516	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(C[6]C[6]CC)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.9100	0.000	1	107.9100	0.000	1	107.9100	0.000	1	108.7805	1.516	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:4:3:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3)(CCH)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3)(CCH){2|C<4>,2|H<1>}	C(C[6]C[6]2O)(OC)(O)	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:3:4:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN)	C[6](C[6]C[6,6]CC)(C[6]C[6]O)(CH3)(CCH)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCH)(CN){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]O)(CH3)(CCH){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	108.5650	0.000	1	108.5650	0.000	1	108.5650	0.000	1	108.5650	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	106.6670	0.000	1	106.6670	0.000	1	106.6670	0.000	1	106.6670	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	3:4:2:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N-2:	C[6](C[6]C[6]HH)2(CC[6a]N)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(NO)	C[6](C[6]C[6]HH)2(CC[6a]N)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2O)(NO)	110.7173	1.901	4	110.7173	3.614	4	110.7173	3.614	4	110.7173	3.614	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH){1|N<3>,1|O<1>,6|C<3>}	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[5,6]CO)(H)2{1|O<1>,2|N<3>,5|C<3>}	C(C[6]C[5,6]C[6]O)(OC)(O)	108.1410	0.221	4	108.1410	0.049	4	108.1410	0.049	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){2|C<3>,5|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(H)2{2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[5,6]C[6]O)(OC)(O)	109.2910	0.000	1	109.2900	0.000	2	109.2900	0.000	2	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){3|C<3>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(H)2{2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[5,6]C[6]O)(OC)(O)	109.2890	0.000	1	109.2900	0.000	2	109.2900	0.000	2	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(H)2{1|H<1>,5|C<3>}	C(C[6]C[5,6]C[6]O)(OC)(O)	110.5480	0.000	1	110.5480	0.000	1	109.1710	1.570	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(H)2{1|C<4>,5|C<3>}	C(C[6]C[5,6]C[6]O)(OC)(O)	109.3150	0.000	2	109.3150	0.000	2	109.1710	1.570	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi)	C[6](C[6]C[5,6]CO)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[5,6]CO)(C[6]C[5,6]HH)(H)2{1|C<3>,2|C<4>,2|O<2>}	C(C[6]C[5,6]C[6]O)(OC)(O)	107.5060	0.000	1	107.5060	0.000	1	109.1710	1.570	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CO)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]O)(OC)(O)	106.5640	0.000	1	106.5640	0.000	1	108.7153	3.483	3	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]CO)(H)2	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]CO)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]O)(OC)(O)	109.7910	0.156	2	109.7910	0.024	2	108.7153	3.483	3	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.7110	0.000	1	107.7110	0.000	1	109.2613	5.453	3	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.9470	0.000	1	111.9470	0.000	1	109.2613	5.453	3	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.1260	0.000	1	108.1260	0.000	1	109.2613	5.453	3	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(NS)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS){1|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	110.7740	0.000	1	110.7740	0.000	1	110.7740	0.000	1	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[3,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi){1|H<1>,2|C<4>,2|O<2>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,5|H<1>}	C(C[6]C[6]2O)(OC)(O)	110.8330	0.000	1	110.8330	0.000	1	110.8330	0.000	1	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO)(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	109.5400	0.000	2	109.5400	0.000	2	109.8685	1.458	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO)(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	110.1970	1.986	2	110.1970	3.942	2	109.8685	1.458	4	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	107.0100	0.000	1	107.0100	0.000	1	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CO)(H)2{1|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6]2O)(OC)(O)	111.3900	0.000	1	111.3900	0.000	1	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC)	C[6](C[6]C[6,6]FF)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6,6]FF)(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	108.7600	0.000	2	108.7600	0.000	2	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6,6]HO)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	107.3235	1.457	2	107.3235	2.124	2	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2{2|C<3>,2|C<4>}	C(C[6]C[6]2O)(OC)(O)	112.8500	0.000	1	112.8500	0.000	1	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2O)(OH)(O)	109.5145	0.575	2	109.5145	0.330	2	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(OC)(O)	108.4560	2.171	2	108.4560	4.712	2	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(OPt)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2	C(C[6]C[6]2O)(OPt)(O)	C[6](C[6]C[6]HH)2(COO)(OPt){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(OPt)(O)	108.6695	2.418	2	108.6695	5.845	2	108.9767	3.715	13	109.1296	2.480	35	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]S[5,6]C[5]H)(C[6]C[6]HH)(CCH)(OH)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]H)(H)	C[6](C[5,6]S[5,6]C[5]H)(C[6]C[6]HH)(CCH)(OH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]CO)(H)2{1|S<4>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]O)(CC[6a]H)(H)	108.9385	1.798	2	108.9385	3.233	2	108.9385	3.233	2	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(OH)	C[6](C[6]C[6,6]CO)(C[6]C[6]CH)(H)2	C(C[6]C[6,6]C[6]O)(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(OH){1|C<3>,3|C<4>,6|H<1>}	C[6](C[6]C[6,6]CO)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]O)(CHH)(H)	109.5860	0.000	1	109.5860	0.000	1	109.5860	0.000	1	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:S-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CS)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	109.8110	0.000	1	109.8110	0.000	1	109.8110	0.000	1	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(H)2{2|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2O)(CCH)(O)	110.1360	0.974	2	110.1360	0.949	2	110.1360	0.949	2	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CO)(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]2O)(NCH)(O)	108.1598	1.831	4	108.1598	3.351	4	108.1598	3.351	4	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)2(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(CHP)(H)	C[6](C[6]C[6]HH)2(CCH)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2O)(CHP)(H)	109.7365	1.084	2	109.7365	1.175	2	109.7365	1.175	2	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH)	C[6](C[6]C[5,6]HO)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(NCH)(O)	108.5482	2.697	4	108.5482	7.273	4	109.5464	4.939	10	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(OC)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(NHH)(O)	109.6590	2.010	4	110.2118	3.197	6	109.5464	4.939	10	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(OC)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2O)(NHH)(O)	111.3175	0.445	2	110.2118	3.197	6	109.5464	4.939	10	109.3237	3.240	22	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]HH)2(CCC)(OH)	C[6](C[6]C[6]CO)2(H)2	C(C[6]C[6]2O)(CC[6a]H)(CCO)	C[6](C[6]C[6]HH)2(CCC)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[6](C[6]C[6]CO)2(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2O)(CC[6a]H)(CCO)	110.2590	0.325	2	110.2590	0.106	2	110.2590	0.106	2	110.2590	0.106	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CO)(H)2{1|C<3>,2|H<1>,5|C<4>}	C(C[6]C[6]2O)(CH3)(O)	106.2440	0.127	2	106.2440	0.016	2	106.2440	0.016	2	108.7067	5.443	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CHHO)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]CO)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2O)(CHHO)(O)	109.4845	1.056	2	109.4845	1.115	2	109.9380	3.001	4	108.7067	5.443	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)(OSi)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(CC[5a]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(OSi){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2O)(CC[5a]HH)(O)	110.3915	2.658	2	110.3915	7.065	2	109.9380	3.001	4	108.7067	5.443	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:3:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(CCC)(OH)	C[6](C[6]C[5,5,6,6]HH)(C[6]C[5,6]CO)(H)2	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(CCC)(OH){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[5,5,6,6]HH)(C[6]C[5,6]CO)(H)2{1|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]O)(CH3)(CHH)	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	113.4150	3.141	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCC)(OH)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CH3)(CHH)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCC)(OH){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]HO)(C[6]C[6]CO)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2O)(CH3)(CHH)	111.3290	0.000	1	111.3290	0.000	1	113.9500	5.196	3	113.4150	3.141	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(OH)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2	C(C[6]C[6]2O)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(OH){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2O)(CH3)(CHH)	115.2605	0.295	2	115.2605	0.087	2	113.9500	5.196	3	113.4150	3.141	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:P-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	112.5010	0.000	1	112.5010	0.000	1	112.5010	0.000	1	113.4150	3.141	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:1:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)2(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2O)(O)2	C[6](C[6]C[6]HO)2(COO)(OH){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(OH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(O)2	108.3890	0.000	1	108.3890	0.000	1	110.2660	7.046	2	110.2660	7.046	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:1:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)2(COO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HN)(OH)(H)	C(C[6]C[6]2O)(O)2	C[6](C[6]C[6]HO)2(COO)(OH){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HN)(OH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(O)2	112.1430	0.000	1	112.1430	0.000	1	110.2660	7.046	2	110.2660	7.046	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH)	C[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[5,6]CO)(OC)(H)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH){2|C<3>,5|C<4>}	C[6](C[5,6]C[5,5,6]C[5]C)(C[6]C[5,6]CO)(OC)(H){2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[5,6]C[6]O)(OC)(O)	114.0090	0.000	1	114.0090	0.000	1	114.0090	0.000	1	108.9623	5.832	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(OC)(H)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){2|C<3>,5|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(OC)(H){2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[5,6]C[6]O)(OC)(O)	107.0515	0.184	4	107.7442	1.137	8	107.7442	1.137	8	108.9623	5.832	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(OC)(H)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){3|C<3>,4|C<4>}	C[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]CO)(OC)(H){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	C(C[6]C[5,6]C[6]O)(OC)(O)	108.4370	1.158	4	107.7442	1.137	8	107.7442	1.137	8	108.9623	5.832	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH)	C[6](C[6]C[6]FeH)(C[6]C[6]CO)(OH)(H)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH){1|C<4>,2|H<1>}	C[6](C[6]C[6]FeH)(C[6]C[6]CO)(OH)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2O)(OC)(O)	112.3070	0.000	1	112.3070	0.000	1	111.3110	1.984	2	108.9623	5.832	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH)	C[6](C[6]C[6]FeH)(C[6]C[6]CO)(OSi)(H)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH){1|C<4>,2|H<1>}	C[6](C[6]C[6]FeH)(C[6]C[6]CO)(OSi)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2O)(OC)(O)	110.3150	0.000	1	110.3150	0.000	1	111.3110	1.984	2	108.9623	5.832	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(OC)(H)	C(C[6]C[6]2O)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(OC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CHH)(H)	108.1890	0.514	3	108.2000	0.177	4	108.2000	0.177	4	108.2000	0.177	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(OC)(H)	C(C[6]C[6]2O)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2O)(CHH)(H)	108.2330	0.000	1	108.2000	0.177	4	108.2000	0.177	4	108.2000	0.177	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(OH)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(OH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2O)(CH3)(O)	106.9920	0.000	1	106.9920	0.000	1	106.9920	0.000	1	106.9920	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:2:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(OH)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(OH)(H)	C(C[6]C[6]2O)(CH3)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(OH){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]CO)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CH3)(CHH)	111.5560	0.361	2	111.5560	0.130	2	111.5560	0.130	2	111.5560	0.130	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	104.5460	0.000	1	104.5460	0.000	1	104.5460	0.000	1	104.5460	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-3:F-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F)	C(C[6]C[6]2O)(CC[6a]H)(H)	C[6](C[6]C[6]CF)(C[6]C[6]HH)(CCH)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F){3|C<3>,4|H<1>}	C(C[6]C[6]2O)(CC[6a]H)(H)	107.9880	0.000	1	107.9880	0.000	1	107.9880	0.000	1	110.4463	4.675	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2O)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CCH)(O)	111.6755	0.534	2	111.6755	0.285	2	111.6755	0.285	2	110.4463	4.675	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:N-3:H-1:	C[6]-4:P-4:C-3:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NC[6a]H)(H)	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCP)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2O)(PC[6a]2O)(CC[6a]H)	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CH3)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CH3)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:1:1:	C[5,6]-4:C[6]-4:C-3:N-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN)	C[6](C[6]C[5,6]CN)(C[6]C[5,6]HO)(CHHO)(H)	C(C[6]C[5,6]C[6]N)(H)(O)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]CN)(C[6]C[5,6]HO)(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[5,6]C[6]N)(H)(O)	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(CH3)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	108.9435	2.529	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CH3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.8190	0.000	1	107.8190	0.000	1	107.8190	0.000	1	108.9435	2.529	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:Cl-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(Cl)	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(CCH)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(Cl){2|H<1>,3|C<4>}	C(C[6]C[6]2O)(CCH)(H)	110.3400	0.000	1	110.3400	0.000	1	110.3400	0.000	1	109.6373	0.835	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2O)(CCH)(H)	108.6700	0.000	1	108.6700	0.000	1	109.5495	0.874	8	109.6373	0.835	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CH3)(H)	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2O)(CCH)(H)	109.0463	0.942	3	109.0463	0.888	3	109.5495	0.874	8	109.6373	0.835	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2O)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(CHH)(H)	109.4330	0.000	1	110.1467	0.462	4	109.5495	0.874	8	109.6373	0.835	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CCHH)(H)	C(C[6]C[6]2O)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(OH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CO)(C[6]C[6]HO)(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2O)(CHH)(H)	110.3847	0.594	3	110.1467	0.462	4	109.5495	0.874	8	109.6373	0.835	9	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH)	C[6](C[6]C[6,6]CO)(C[6]O[6]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]O)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CO)(C[6]O[6]HH)(CCHH)(H){1|H<1>,2|C<4>}	C(C[6]C[6,6]C[6]O)(CH3)(O)	110.6110	0.000	1	110.6110	0.000	1	110.6110	0.000	1	111.6572	1.257	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(CCCH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2O)(CH3)(O)	112.7575	0.009	2	112.7575	0.000	2	111.8664	1.243	5	111.6572	1.257	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(CH3)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2O)(CH3)(O)	112.3800	0.000	1	112.3800	0.000	1	111.8664	1.243	5	111.6572	1.257	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2O)(CH3)(O)	110.2260	0.000	1	110.2260	0.000	1	111.8664	1.243	5	111.6572	1.257	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH){1|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2O)(CH3)(O)	111.2110	0.000	1	111.2110	0.000	1	111.8664	1.243	5	111.6572	1.257	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CCH)(H)	110.8483	0.872	3	110.7182	0.575	4	110.6672	0.444	5	110.6672	0.444	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CCH)(H)	110.3280	0.000	1	110.7182	0.575	4	110.6672	0.444	5	110.6672	0.444	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:2:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:O-2:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(CCH)(OH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2O)(CCH)(H)	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(CCH)(OH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2{1|Cl<1>,2|C<4>,2|H<1>}	C(C[6]C[6]2O)(CCH)(H)	110.4630	0.000	1	110.4630	0.000	1	110.6672	0.444	5	110.6672	0.444	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,5|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]C[6]CC)(H){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.2210	0.458	2	109.2210	0.210	2	109.2210	0.210	2	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2	C[6](C[6a]C[6a]2)(N[6]C[6,6]C)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(N[6]C[6,6]C)(C[6]C[6]CC)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.5495	0.076	2	109.5495	0.006	2	109.1647	0.223	4	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:N[6]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	C[6](C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C[6](C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C)(C[6]C[6]CC)(H){3|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.7800	0.266	2	108.7800	0.071	2	109.1647	0.223	4	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CC)(H){4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.3462	0.779	6	109.3462	0.607	6	109.0660	0.726	8	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]CC)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.2255	0.404	2	108.2255	0.163	2	109.0660	0.726	8	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CN)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO){1|C<4>,4|C<3>}	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CN)(H){4|C<3>,4|H<1>}	C(C[6]C[6]2N)(OC)(O)	109.5040	0.000	1	109.5040	0.000	1	109.0658	1.038	4	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO)	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]CN)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO){1|H<1>,1|O<2>,4|C<3>}	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(C[6]C[6]CN)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2N)(OC)(O)	108.9197	1.195	3	108.9197	1.429	3	109.0658	1.038	4	109.1051	0.537	18	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:3:4:4:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	N[6]-3:C[6a]-3:C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CC)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]CC)(CH3){4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.1850	2.509	2	111.1850	6.294	2	111.1850	6.294	2	111.1850	6.294	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.5297	1.787	4	111.5297	3.192	4	111.5297	3.192	4	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2C)(OC)(O)	109.0105	0.633	2	109.4853	2.390	4	109.4853	2.390	4	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(H)2{2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.9600	2.423	2	109.4853	2.390	4	109.4853	2.390	4	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2	C[6](C[5a,6]C[5a,6,6]O[5a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2{1|O<2>,2|C<3>}	C[6](C[5a,6]C[5a,6,6]O[5a])(C[6]C[6]CC)(H)2{2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	107.9505	1.735	2	107.9505	3.009	2	109.6126	5.870	14	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]C[6]CC)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.7835	1.678	6	109.7835	2.815	6	109.6126	5.870	14	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.2760	6.517	2	111.2760	42.467	2	109.6126	5.870	14	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|O<2>,2|C<3>}	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]CC)(H)2{2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.3555	1.324	4	109.3555	1.752	4	109.6126	5.870	14	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2	C[6](C[6,6]C[5a,6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2{1|O<2>,2|C<3>}	C[6](C[6,6]C[5a,6,6]C[6])(C[6]C[6]CC)(H)2{2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.6320	4.261	2	110.6320	18.156	2	108.4010	8.154	6	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2{1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	107.7020	0.279	2	107.2855	2.561	4	108.4010	8.154	6	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2{1|O<2>,2|C<3>,4|C<4>}	C(C[6]C[6]2C)(OC)(O)	106.8690	2.629	2	107.2855	2.561	4	108.4010	8.154	6	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CC)(H)2{1|Cl<1>,1|N<2>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.2355	0.521	2	107.9735	0.961	6	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CC)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.8425	1.201	4	107.9735	0.961	6	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2{4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.3125	1.620	2	109.3125	2.624	2	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2{1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.5975	2.583	4	108.5975	6.673	4	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.2035	1.126	2	109.1677	3.230	6	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.4010	3.353	2	109.1677	3.230	6	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.8985	0.414	2	109.1677	3.230	6	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.3955	2.241	2	110.3955	5.021	2	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.6895	4.583	2	109.6895	21.002	2	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.8305	2.004	8	110.8305	4.015	8	109.4225	4.529	30	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]C)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.4690	1.274	2	109.4690	1.624	2	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	C[6](C[6]C[5,6]H)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.9625	0.274	2	108.9625	0.075	2	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]P)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[6](C[6]C[5,6]P)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1560	1.646	2	110.1560	2.710	2	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5a,6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|O<2>,2|C<3>}	C[6](C[6]C[5a,6]C)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.3893	0.498	4	111.3893	0.248	4	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.8545	0.093	2	109.0285	3.374	4	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,3|C<4>}	C[6](C[6]C[6,6]C)(C[6]C[6]CC)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.2025	2.717	2	109.0285	3.374	4	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<2>,2|C<3>}	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1500	2.208	2	110.1500	4.873	2	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	112.7395	0.831	2	112.7395	0.690	2	110.2569	2.880	18	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO){1|C<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(H)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2N)(OC)(O)	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	109.7529	4.868	77	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)2(CNO)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2{3|C<3>}	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CC)(H)2{3|C<3>,3|H<1>}	C(C[6]C[6]2C)(NHH)(O)	110.7290	2.397	4	110.7290	5.748	4	110.7290	5.748	4	110.7290	5.748	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C[6](C[5a]C[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.6240	0.129	2	110.6240	0.017	2	110.5443	1.854	4	110.5443	1.854	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(O[6]C[6])(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4645	2.350	2	110.4645	5.521	2	110.5443	1.854	4	110.5443	1.854	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.2300	1.956	2	108.2300	3.825	2	108.2300	3.825	2	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]H)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)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)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.9410	2.666	2	109.7883	2.565	6	109.5931	4.550	10	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]H)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]H)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.2120	0.760	4	109.7883	2.565	6	109.5931	4.550	10	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2{1|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.1675	1.938	2	109.1675	3.757	2	109.5931	4.550	10	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.4330	4.871	2	109.4330	23.722	2	109.5931	4.550	10	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]O[6]C)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]O[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.9477	1.505	4	108.9477	2.264	4	108.9477	2.264	4	109.2614	3.679	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	108.5105	3.317	2	108.5105	11.003	2	109.3312	15.937	4	109.3312	15.937	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)2{2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	110.1520	5.841	2	110.1520	34.114	2	109.3312	15.937	4	109.3312	15.937	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CCCH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.0370	1.392	2	109.0370	1.937	2	109.1010	2.290	4	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CHHN)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CHHN)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.1650	2.217	2	109.1650	4.917	2	109.1010	2.290	4	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2{3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.5360	2.192	2	108.5360	4.805	2	111.0793	13.393	11	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	115.4410	0.000	1	115.4410	0.000	1	111.0793	13.393	11	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.1277	1.332	4	109.1277	1.773	4	111.0793	13.393	11	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H){1|Br<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	113.2560	6.797	2	113.2560	46.195	2	111.0793	13.393	11	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	113.1680	3.495	2	113.1680	12.212	2	111.0793	13.393	11	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	N[6]-3:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2	C[6](N[6]C[6,6a]S)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.2805	0.211	2	109.2805	0.045	2	109.2805	0.045	2	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H){3|C<3>,5|H<1>}	C(C[6]C[6]2N)(OC)(O)	108.2110	0.000	1	108.2110	0.000	1	109.5450	1.898	4	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H){3|C<3>,5|H<1>}	C(C[6]C[6]2N)(OH)(O)	111.4510	0.000	1	111.4510	0.000	1	109.5450	1.898	4	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(COO)(NCH)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH){4|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	109.2590	0.342	2	109.2590	0.117	2	109.5450	1.898	4	110.2389	8.162	21	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HN)(H){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	107.3300	0.000	1	107.3300	0.000	1	108.9710	1.525	5	108.9710	1.525	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2C)(CH3)(O)	108.8780	1.308	2	108.8780	1.711	2	108.9710	1.525	5	108.9710	1.525	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)2{2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[6]C[6]2C)(CH3)(O)	109.8845	0.103	2	109.8845	0.011	2	108.9710	1.525	5	108.9710	1.525	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	3:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(OSi)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2{1|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(C[6]C[6]HH)(OSi){4|C<3>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1540	0.170	2	110.1540	0.029	2	110.1540	0.029	2	110.1540	0.029	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]O[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(NC[6])(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(NC[6])(O)	108.7135	1.933	2	108.7135	3.735	2	108.7135	3.735	2	110.6544	8.685	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[6]2N)(OC)(O)	114.0770	0.000	1	114.0770	0.000	1	111.4308	9.456	5	110.6544	8.685	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)2(COO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]HH)2(COO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	110.7692	3.113	4	110.7692	9.691	4	111.4308	9.456	5	110.6544	8.685	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]O[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2N)(NC[6]H)(O)	109.2700	2.290	2	109.3197	5.408	8	109.3197	5.408	8	109.3197	5.408	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]O[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(NC[6]H)(O)	109.3363	2.554	6	109.3197	5.408	8	109.3197	5.408	8	109.3197	5.408	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CH3)(O)	109.8130	0.307	2	109.8130	0.094	2	109.8130	0.094	2	109.8130	0.094	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2{1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.3175	1.460	2	110.3175	2.132	2	110.3175	2.132	2	110.0907	1.220	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:2:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH){1|C<4>}	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	109.6370	0.000	1	109.6370	0.000	1	109.6370	0.000	1	110.0907	1.220	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	C[6](C[6]C[6]N[5]C)(C[6]C[6]C)(H)2	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[6](C[6]C[6]N[5]C)(C[6]C[6]C)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2N[5])(H)(O)	110.9123	2.244	4	110.9123	5.034	4	111.3242	4.624	5	111.3242	4.624	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:1:1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	C[6](C[6]C[6]N[5]C)(C[6]C[6]H)(H)2	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){2|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6]N[5]C)(C[6]C[6]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2N[5])(H)(O)	112.9720	0.000	1	112.9720	0.000	1	111.3242	4.624	5	111.3242	4.624	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]CC)(C[6]C[6]H)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[5,6]C[6]C)(OC)(O)	109.9830	0.967	2	109.9830	0.936	2	109.9830	0.936	2	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.5075	0.052	2	109.6289	3.461	12	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.6985	2.029	2	109.6289	3.461	12	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.9025	1.643	2	109.6289	3.461	12	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|O<1>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.6675	1.220	2	109.6289	3.461	12	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.9988	3.062	4	109.6289	3.461	12	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.6980	0.884	2	110.6980	0.781	2	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4585	0.301	2	110.4585	0.090	2	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.9095	0.825	2	110.1665	1.533	4	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|O<1>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4235	1.911	2	110.1665	1.533	4	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]S)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,1|S<4>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.7025	2.947	2	109.7025	8.682	2	109.9060	2.636	22	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	110.6440	0.000	1	110.6440	0.000	1	110.4385	0.084	2	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2N)(OH)(O)	110.2330	0.000	1	110.2330	0.000	1	110.4385	0.084	2	109.9528	2.276	26	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH)	C[6](C[6]C[6]CN)(N[6]C[6]C)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CN)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NCH)(O)	114.8960	0.000	1	114.8960	0.000	1	114.8960	0.000	1	114.8960	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2	C(C[6]C[6]2N)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(NHS){1|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2N)(CH3)(CHH)	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(C[6]C[6]CC)(H){3|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	111.7590	3.947	2	111.7590	15.579	2	111.7590	15.579	2	111.7590	15.579	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	109.7080	0.000	1	109.7080	0.000	1	109.7080	0.000	1	109.7080	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)2(CC[6a]C)(NOO)	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHH)	C[6](C[6]C[6]HH)2(CC[6a]C)(NOO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]CN)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHH)	111.4380	0.816	2	111.4380	0.666	2	112.9913	3.977	4	110.8766	4.917	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:C-3:	C[6](C[6]C[6]HH)2(CC[6a]C)(NOO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHH)	C[6](C[6]C[6]HH)2(CC[6a]C)(NOO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHH)	114.5445	1.271	2	114.5445	1.615	2	112.9913	3.977	4	110.8766	4.917	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:O-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N-3:	C[6](C[6]C[6]HH)2(CC[6a]N)(OCuH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(NCuO)	C[6](C[6]C[6]HH)2(CC[6a]N)(OCuH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2O)(NCuO)	110.1343	1.826	4	110.1343	3.334	4	110.1717	3.452	12	110.8766	4.917	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:O-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N-3:	C[6](C[6]C[6]HH)2(CC[6a]N)(OMnH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(NMnO)	C[6](C[6]C[6]HH)2(CC[6a]N)(OMnH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2O)(NMnO)	110.1928	1.738	4	110.1928	3.020	4	110.1717	3.452	12	110.8766	4.917	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	3:4:3:	C[6]-4:C[6]-4:C-3:O-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N-3:	C[6](C[6]C[6]HH)2(CC[6a]N)(ONiH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2O)(NNiO)	C[6](C[6]C[6]HH)2(CC[6a]N)(ONiH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2O)(NNiO)	110.1882	2.510	4	110.1882	6.299	4	110.1717	3.452	12	110.8766	4.917	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CN)(H)2	C(C[6]C[6,6]C[6]N)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHH)(NCH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CN)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6]C[6]N)(H)2	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)2(CHH)(COO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,6|H<1>}	C(C[6]C[6]2C)(H)2	110.7190	0.000	1	107.4140	21.846	2	107.4140	21.846	2	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)2(CHH)(COO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{2|C<4>,5|H<1>}	C(C[6]C[6]2C)(H)2	104.1090	0.000	1	107.4140	21.846	2	107.4140	21.846	2	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)2(CHH)(CPW)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(H)2	C[6](C[6]C[6,6]HH)2(CHH)(CPW){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,6|H<1>}	C(C[6]C[6]2C)(H)2	106.4975	1.614	2	106.4975	2.606	2	106.4975	2.606	2	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	C[6](C[6]C[6]N[5]C)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[6](C[6]C[6]N[5]C)(C[6]C[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2N[5])(H)(O)	105.8430	1.489	4	105.4684	2.365	5	105.4684	2.365	5	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	C[6](C[6]C[6]N[5]C)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){2|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6]N[5]C)(C[6]C[6]HH)(H)2{2|H<1>,4|C<3>}	C(C[6]C[6]2N[5])(H)(O)	103.9700	0.000	1	105.4684	2.365	5	105.4684	2.365	5	106.4129	5.211	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[4x6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2	C[6](C[6]C[4x6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[4x6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[4x6]C[6]C)(OC)(O)	108.0985	0.312	2	108.0985	0.097	2	108.0985	0.097	2	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[5,6]CC)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2{1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[5,6]CC)(H)2{1|Cl<1>,1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	109.3285	1.636	2	109.3285	2.675	2	109.3285	2.675	2	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CC)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CC)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	108.7625	1.301	4	108.7625	1.693	4	108.7625	1.693	4	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]CC)(C[6]O[6]CH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[6]C[5,6]CC)(C[6]O[6]CH)(H)2{1|N<3>,2|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	107.7125	0.735	2	107.7125	0.540	2	110.1959	3.718	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]CC)(C[6]O[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]CC)(C[6]O[6]HH)(H)2{1|N<3>,2|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	108.6298	0.642	4	108.6298	0.412	4	110.1959	3.718	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]N[5,6]C[6a]H)(C[6]C[5,6]CC)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]N[5,6]C[6a]H)(C[6]C[5,6]CC)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	111.3190	1.462	10	111.3190	2.137	10	110.1959	3.718	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.9555	2.726	2	107.9555	7.431	2	108.5198	6.793	17	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	111.7260	0.000	1	111.7260	0.000	1	108.5198	6.793	17	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CC)(H)2{1|H<1>,1|N<3>,2|C<2>,3|C<3>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.9375	5.035	2	107.9375	25.354	2	108.5198	6.793	17	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CC)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6,6]C[6]C)(OC)(O)	108.4437	2.417	12	108.4437	5.840	12	108.5198	6.793	17	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.7465	1.303	2	110.3903	0.867	4	110.2127	1.912	8	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.0340	0.629	2	110.3903	0.867	4	110.2127	1.912	8	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)2(CHH)(COO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,6|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4110	0.000	1	109.0025	3.968	2	110.2127	1.912	8	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)2(CHH)(COO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{2|C<4>,5|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.5940	0.000	1	109.0025	3.968	2	110.2127	1.912	8	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2{4|C<3>}	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]C[6]CC)(H)2{3|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	111.0680	1.516	2	111.0680	2.298	2	110.2127	1.912	8	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.2510	2.391	2	109.2510	5.719	2	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	107.1515	0.995	2	107.1515	0.990	2	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6]C[6,6]2C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]2C)(C[6]C[6]CC)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.5770	3.985	2	110.5770	15.882	2	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.6392	2.200	6	109.6392	4.842	6	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.6030	3.876	2	110.6030	15.026	2	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.9425	1.235	2	110.9425	1.526	2	109.6803	5.534	16	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)2(CCN)(CHN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NC[6a])(H)	C[6](C[6]C[6]HH)2(CCN)(CHN){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NC[6a])(H)	108.3115	3.176	2	108.3115	10.085	2	109.0905	8.290	6	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)2(CHN)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NC[6a])(H)	C[6](C[6]C[6]HH)2(CHN)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NC[6a])(H)	109.4800	3.138	4	109.4800	9.849	4	109.0905	8.290	6	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5,6]CO)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C[6](C[6]C[5,6]CO)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4975	2.648	2	110.4975	7.013	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.7735	2.082	4	110.7735	4.334	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,5|C<3>}	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.0095	0.655	2	110.0095	0.430	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[5a,6]CH)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.2430	0.972	2	109.2430	0.944	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.7655	5.506	2	108.5965	12.337	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.4275	2.565	2	108.5965	12.337	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	109.6013	1.626	6	109.6013	2.644	6	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]C)(C[6]C[6]CC)(H)2{2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	113.4635	1.225	2	113.4635	1.502	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	107.1980	0.000	1	107.1980	0.000	1	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2{1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4435	3.723	2	110.4435	13.860	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(C[6]C[6]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4660	1.946	2	110.4660	3.787	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CC)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.6195	1.309	2	110.6195	1.713	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.3635	2.097	2	109.7987	1.951	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,1|S<4>,2|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.2340	0.837	2	109.7987	1.951	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.5875	0.172	2	110.0348	1.486	8	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.6900	0.328	2	110.0348	1.486	8	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.9308	1.728	4	110.0348	1.486	8	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	109.2460	2.066	2	109.2460	4.269	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	106.8270	0.000	1	106.8270	0.000	1	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.3395	0.371	2	109.3395	0.138	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	106.9110	0.392	2	106.9110	0.153	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2{1|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	110.2080	0.696	4	110.2080	0.485	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.0787	0.660	4	109.0787	0.435	4	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2	C[6](C[6]C[6]CC)(C[6]O[6]CH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6]CC)(C[6]O[6]CH)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[6]C[6]2C)(OC)(O)	110.7745	1.265	2	110.7745	1.600	2	109.7890	3.465	58	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2N)(OC)(O)	108.4300	0.000	1	108.4300	0.000	1	109.6596	6.373	18	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<3>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	110.0812	3.244	4	109.3219	6.618	10	109.6596	6.373	18	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	108.8157	2.198	6	109.3219	6.618	10	109.6596	6.373	18	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(OH)(O)	108.8435	2.268	4	108.8435	5.145	4	109.6596	6.373	18	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]CN)(H)2	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6]CN)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2N)(OC)(O)	112.2833	1.920	3	112.2833	3.686	3	109.6596	6.373	18	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-3:S-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CS)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6]2S)(OC)(O)	109.5470	0.000	1	109.5470	0.000	1	109.5470	0.000	1	109.5958	4.461	148	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2C)(NCC)(O)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH){1|N<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2N)(NC[6]H)(O)	103.7860	0.000	1	103.7860	0.000	1	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2N)(NHH)(O)	109.3370	0.000	1	109.3370	0.000	1	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CN)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CN)(H)2{1|N<3>,2|C<3>,4|H<1>}	C(C[6]C[6]2N)(NCH)(O)	108.1890	0.000	1	108.1890	0.000	1	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NCH)(O)	111.4030	0.000	1	109.0726	3.731	21	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NCH)(O)	108.9561	1.904	20	109.0726	3.731	21	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|N<3>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2N)(NCH)(O)	108.5195	1.325	4	108.5195	1.757	4	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CNO)(NCH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CN)(H)2	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CN)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2N)(NCH)(O)	110.3310	0.000	1	110.3310	0.000	1	108.8360	3.924	29	108.6131	4.738	31	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2{1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2C)(CH3)(O)	110.7170	2.326	2	110.7170	5.412	2	110.4084	1.801	19	110.4084	1.801	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	110.2530	0.995	10	110.2530	0.990	10	110.4084	1.801	19	110.4084	1.801	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CH3)(O)	110.0988	1.363	6	110.0988	1.857	6	110.4084	1.801	19	110.4084	1.801	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(CH3)(O)	113.2020	0.000	1	113.2020	0.000	1	110.4084	1.801	19	110.4084	1.801	19	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:2:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	112.2837	0.013	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:2:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:N-2:	C[6](C[6]C[6]HH)2(CCN)(CHN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C[6](C[6]C[6]HH)2(CCN)(CHN){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CC[6a]2H)(NC)	112.3505	0.013	2	112.3505	0.000	2	112.3505	0.000	2	112.2837	0.013	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:1:1:	4:4:3:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:C-3:	C[6](C[6]C[6]HH)2(CCC)(NHS)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(CH3)(CHH)	C[6](C[6]C[6]HH)2(CCC)(NHS){1|C<3>,3|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2N)(CH3)(CHH)	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	109.6490	0.000	1	109.3720	0.153	2	109.3720	0.153	2	109.3720	0.153	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	109.0950	0.000	1	109.3720	0.153	2	109.3720	0.153	2	109.3720	0.153	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2	C[6](C[6]C[6,6a]HH)(C[6]C[6,6]CC)(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2{1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6,6]CC)(OC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6]C[6]C)(OC)(O)	110.7205	1.213	2	110.7205	1.471	2	110.7205	1.471	2	110.6650	0.673	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	C[6](C[6]C[6]CC)(C[6]S[6]HH)(OH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]S[6]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.5440	1.080	2	110.5440	1.167	2	110.5440	1.167	2	110.6650	0.673	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:S-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OP)(H)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(OP)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2S)(OC)(O)	110.7960	0.000	1	110.7960	0.000	1	110.7960	0.000	1	110.6650	0.673	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.9970	0.000	1	108.3790	0.764	2	108.3790	0.764	2	108.3137	0.395	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	107.7610	0.000	1	108.3790	0.764	2	108.3790	0.764	2	108.3137	0.395	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6]2N)(CCC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OH)(H){1|H<1>,4|C<4>}	C(C[6]C[6]2N)(CCC)(H)	108.1830	0.000	1	108.1830	0.000	1	108.1830	0.000	1	108.3137	0.395	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[3]-4:C[6]-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2	C[6](C[6]C[5,6]CC)(C[3]C[3]2H)(C[6]C[6]H)(H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[3]C[3]2H)(C[6]C[6]H)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	109.0655	0.602	2	109.0655	0.362	2	109.0655	0.362	2	108.8160	5.748	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	107.7475	3.555	2	107.7475	12.635	2	107.7475	12.635	2	108.8160	5.748	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	107.6220	0.150	2	107.6220	0.022	2	107.6220	0.022	2	108.8160	5.748	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2N)(OC)(O)	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	108.8160	5.748	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.8560	0.000	1	110.8560	0.000	1	110.8560	0.000	1	110.8560	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]2H)2(CCO)2	C[6](C[6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]C)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]2H)2(CCO)2{2|C<3>,4|C<4>,4|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]C)(H){1|O<2>,4|C<4>,5|H<1>}	C(C[6]C[6]2C)(CH3)(O)	110.7030	4.238	2	110.7030	17.964	2	110.7030	17.964	2	110.7030	17.964	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.0190	1.411	2	111.2645	4.047	8	111.2645	4.047	8	111.2645	4.047	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	113.5795	0.640	2	111.2645	4.047	8	111.2645	4.047	8	111.2645	4.047	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.2805	0.455	2	111.2645	4.047	8	111.2645	4.047	8	111.2645	4.047	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:3:3:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.1790	2.215	2	111.2645	4.047	8	111.2645	4.047	8	111.2645	4.047	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	114.1830	0.000	1	114.1830	0.000	1	114.3335	0.045	2	114.3335	0.045	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	114.4840	0.000	1	114.4840	0.000	1	114.3335	0.045	2	114.3335	0.045	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2{1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CH)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.9278	1.600	4	111.9278	2.561	4	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]CC)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1680	0.000	1	110.1680	0.000	1	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2{1|C<4>,2|C<2>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.3410	2.809	2	110.3410	7.888	2	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)2	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2{1|C<4>,2|C<2>,2|H<1>}	C[6](C[6]C[6]CC)2(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.5995	4.037	2	111.5995	16.296	2	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2{3|C<3>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	109.3330	0.775	2	109.3330	0.601	2	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6]CC)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6]CC)(CH3)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	109.7858	2.235	4	109.7858	4.996	4	110.6379	4.476	15	110.6379	4.476	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.0180	0.000	1	110.0180	0.000	1	111.1130	2.398	2	110.6884	18.581	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	112.2080	0.000	1	112.2080	0.000	1	111.1130	2.398	2	110.6884	18.581	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(C[6]C[6]CC)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(NCC)(O)	116.3420	0.000	1	116.3420	0.000	1	116.3420	0.000	1	110.6884	18.581	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(CH3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NHH)(O)	104.3990	0.000	1	104.3990	0.000	1	104.3990	0.000	1	110.6884	18.581	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH)	C[6](C[6]C[6]2N)(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH){1|N<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]2N)(C[6]C[6]CN)(C[6]C[6]HH)(H){3|C<4>,8|H<1>}	C(C[6]C[6]2N)(NC[6]H)(O)	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	110.6884	18.581	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]2H)2(CCO)2	C[6](C[6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]2H)2(CCO)2{2|C<3>,4|C<4>,4|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[6]C[6]2C)(CH3)(O)	111.0770	1.182	2	111.0770	1.398	2	111.0770	1.398	2	111.0770	1.398	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:3:	4:4:4:4:	4:3:1:	C[6]-4:C[6]-4:C-3:N-3:	C[6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(CH3)2	C(C[6]C[6]2N)(CCC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(CH3)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2N)(CCC)(H)	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	3:3:4:2:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6,6a]-3:C[6a]-3:C[6]-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CC)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3){5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CC)(OH){5|C<3>,5|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3)	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3){5|C<3>}	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2{1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	111.1490	0.000	1	111.1490	0.000	1	111.1490	0.000	1	111.1490	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[3]-4:C[6]-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	3:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6]-3:C[6]-4:C-4:O-2:	C[3]-4:C[6]-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3)	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(OH)	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:3:3:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	104.7475	0.252	2	104.7475	0.064	2	104.7475	0.064	2	104.7475	0.064	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:3:4:1:	4:4:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[5]-4:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	105.2660	0.000	1	105.2660	0.000	1	105.2660	0.000	1	105.2660	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	111.3847	1.942	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	111.5530	0.000	1	111.5530	0.000	1	111.2170	3.168	3	111.3847	1.942	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6]HH)2(CC[6a]O)(CH3)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(CH3){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	111.0490	2.483	2	111.0490	6.167	2	111.2170	3.168	3	111.3847	1.942	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:S-1:	C[6](C[6]C[6]HH)2(CC[6a]S)(CH3)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(S)	C[6](C[6]C[6]HH)2(CC[6a]S)(CH3){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(S)	112.1925	0.865	2	112.1925	0.748	2	112.1925	0.748	2	111.3847	1.942	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[3,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5a]-3:O-1:	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	110.4710	0.000	1	110.4710	0.000	1	109.8500	0.771	2	110.5797	23.342	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[3,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5a]-3:O-1:	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	C[6](C[6]C[3,6]CC)(C[6]C[5,6]HH)(H)2	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[3,6]CC)(C[6]C[5,6]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	109.2290	0.000	1	109.2290	0.000	1	109.8500	0.771	2	110.5797	23.342	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	117.8740	0.000	1	117.8740	0.000	1	117.8740	0.000	1	110.5797	23.342	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	108.6347	5.016	3	108.6347	25.160	3	108.6347	25.160	3	110.5797	23.342	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:1:1:	4:4:1:	C[5,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C[5]-4:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[5]O)(CH3)	C[6](C[6]C[5,6]CC)(C[6]C[6]CH)(H)2	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[5]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:3:4:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N[5]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	110.4100	0.000	1	110.4100	0.000	1	110.4100	0.000	1	110.4100	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	2:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	S[6]-2:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO)	C[6](S[6]C[5a,6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO){1|S<2>,3|C<3>}	C[6](S[6]C[5a,6])(C[6]C[6]CC)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a,6]-3:C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO)	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(C[6]C[6]CC)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO){1|S<2>,3|C<3>}	C[6](C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)(C[6]C[6]CC)(H){1|N<3>,1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	106.6930	0.000	1	106.6930	0.000	1	106.6930	0.000	1	106.6930	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:3:4:2:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a]-3:C[6]-3:C[6]-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO)	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6a]O)(C[6]C[6]CC)(OH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO){1|O<1>,1|S<2>,3|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6,6a]O)(C[6]C[6]CC)(OH){3|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	108.2060	0.000	1	108.2060	0.000	1	108.2060	0.000	1	108.2060	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:3:4:2:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6a]-3:C[6]-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CC)(OH)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO){1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]CC)(OH){4|C<3>,4|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	3:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	106.8155	0.006	2	106.8155	0.000	2	106.8155	0.000	2	106.8155	0.000	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO)	C[6](C[6]C[6,6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2C)(H)(O)	105.9750	0.000	1	105.9750	0.000	1	105.9750	0.000	1	105.9750	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:S-4:C-3:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]CS)(H)2	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]CS)(H)2{1|H<1>,2|C<4>,3|C<3>}	C(C[6]C[6,6]C[6]S)(OC)(O)	109.6090	0.000	1	109.6090	0.000	1	109.6090	0.000	1	109.4075	6.366	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO){1|O<1>,1|S<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	107.8400	0.000	1	107.8400	0.000	1	110.5047	10.325	3	109.4075	6.366	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.8370	3.162	2	111.8370	9.999	2	110.5047	10.325	3	109.4075	6.366	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	N[6]-3:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO)	C[6](N[6]C[6,6a]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(C[6]C[6]CC)(H)2{2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.6610	1.195	2	107.6610	1.428	2	107.6610	1.428	2	109.4075	6.366	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2{3|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.5475	0.168	2	108.5475	0.028	2	109.9060	5.551	3	108.8263	3.918	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CH3)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	112.6230	0.000	1	112.6230	0.000	1	109.9060	5.551	3	108.8263	3.918	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(CCH){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(CCH)(H)	107.4310	0.000	1	107.4310	0.000	1	107.4310	0.000	1	108.8263	3.918	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]H)(C[6]C[6]CC)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	107.9045	1.159	2	107.9045	1.343	2	107.9045	1.343	2	108.8263	3.918	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(H)2{3|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHHO)(O)	108.4770	1.598	2	108.4770	2.554	2	108.4770	2.554	2	108.0483	1.086	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2C)(CH3)(O)	107.0720	0.000	1	107.0720	0.000	1	107.2970	0.101	2	108.0483	1.086	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2C)(CCHH)(O)	107.5220	0.000	1	107.5220	0.000	1	107.2970	0.101	2	108.0483	1.086	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6]O)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCHO)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]CC)(H)2{5|C<4>}	C(C[6]C[6]2C)(CCHO)(O)	109.1030	0.000	1	109.1030	0.000	1	108.3710	1.072	2	108.0483	1.086	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO){3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]C[6]CC)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(CH3)(O)	107.6390	0.000	1	107.6390	0.000	1	108.3710	1.072	2	108.0483	1.086	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:1:1:	C[6]-4:C[6,6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(OH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO){2|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC)(OH)(H){1|O<2>,2|C<3>,3|C<4>}	C(C[6]C[6,6]C[6]C)(H)(O)	107.0025	1.050	2	107.0025	1.103	2	107.0025	1.103	2	107.0025	1.103	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[3x6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[3x6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[3x6]C[3x6]2)(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[3x6]HO)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[3x6]C[3x6]2)(C[6]C[6]CC)(OH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	109.4274	0.716	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a,6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH){1|C<3>,1|H<1>,2|O<2>}	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]CC)(OH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(CCH)(H)	109.0230	0.000	1	109.0230	0.000	1	109.0230	0.000	1	109.4274	0.716	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OC)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH){2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OC)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHH)(H)	109.5530	0.000	1	109.5530	0.000	1	109.3880	0.054	2	109.4274	0.716	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-3:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(OH)(H){3|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.2230	0.000	1	109.2230	0.000	1	109.3880	0.054	2	109.4274	0.716	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]O[6]H)(C[6]O[6]HH)(CH3)(CCH)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(O[6]C[6])(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]O[6]HH)(CH3)(CCH){1|C<4>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.7930	0.000	1	110.7930	0.000	1	110.7930	0.000	1	109.4274	0.716	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(OH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6]2C)(CH3)(O)	105.4180	0.000	1	105.4180	0.000	1	105.4180	0.000	1	105.4180	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a,6]-3:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CC)(NCS)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CC)(NCS)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.8000	0.000	1	109.8000	0.000	1	109.8000	0.000	1	110.8525	2.216	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a]-3:C[6]-4:C[6]-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CC)(C[6]C[6]H)(H)	C(C[6]C[6]2C)(CC[5a]H)(H)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CH3)(CCH){1|N<3>,2|C<3>,3|H<1>}	C[6](C[5a]C[5a]N[5a])(C[6]C[6]CC)(C[6]C[6]H)(H){1|S<4>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CC[5a]H)(H)	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	110.8525	2.216	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-4:N-4:C-3:	C[5a]-3:C[6]-4:C[6]-4:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CN)(C[6]C[6]HH)(H)	C(C[6]C[6]2N)(O)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CN)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[6]C[6]2N)(O)2	110.2600	0.000	1	110.2600	0.000	1	110.2600	0.000	1	110.2600	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(CCH)	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CH3)(CCH){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2C)(CCH)(H)	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:2:	3:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:C-4:O-2:	C[6a]-3:C[6]-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O)	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CH3)(OH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CH3)(OH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	107.7540	0.919	2	107.7540	0.845	2	107.7540	0.845	2	107.7540	0.845	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:2:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5a]-3:C[6]-4:C[6]-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a]C[6]O)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CC)(C[6]C[6]HO)(OH)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5a]C[6]O)(C[6]C[6]HH)(CH3)(CCH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]CC)(C[6]C[6]HO)(OH){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.2430	0.078	2	110.2430	0.006	2	110.2430	0.006	2	110.2430	0.006	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CH3)(OH)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CH3)(OH){3|C<3>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	111.1540	0.000	1	111.1540	0.000	1	111.1540	0.000	1	111.5450	0.306	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:2:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-3:C[6]-4:C-4:O-2:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO)	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CH3)(OH)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]CC)(CH3)(OH){2|C<3>,2|H<1>}	C(C[6]C[6]2C)(CH3)(O)	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	111.5450	0.306	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[4,6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[4,6]C[4,6]C[4]H)(C[6]C[6,6a]CC)(CH3)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]CC)(CH3)2	C(C[6]C[4,6]C[6]C)(CCH)(H)	C[6](C[4,6]C[4,6]C[4]H)(C[6]C[6,6a]CC)(CH3)(CCH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]CC)(CH3)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[4,6]C[6]C)(CCH)(H)	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	108.3432	0.237	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]CC)(CH3)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CC)(CH3)2	C(C[6]C[5,6]C[6]C)(CCH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]CC)(CH3)(CCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CC)(CH3)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]C)(CCH)(H)	108.3035	0.553	4	108.3035	0.306	4	108.3035	0.306	4	108.3432	0.237	5	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]O[6]HH)2(CH3)(CHH)	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	C(C[6]C[6]2C)(H)2	C[6](C[6]O[6]HH)2(CH3)(CHH){1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(H)2	109.8970	0.175	2	109.8970	0.031	2	109.8970	0.031	2	109.3518	0.663	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]O[6]HH)2(CHHS)(COO)	C[6](C[6]C[6]CC)(O[6]P[6])(H)2	C(C[6]C[6]2C)(O)2	C[6](C[6]O[6]HH)2(CHHS)(COO){1|P<4>}	C[6](C[6]C[6]CC)(O[6]P[6])(H)2{1|O<2>,2|H<1>,2|O<1>}	C(C[6]C[6]2C)(O)2	108.8065	0.878	2	108.8065	0.770	2	108.8065	0.770	2	109.3518	0.663	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO){1|Br<1>,1|C<3>,1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.1570	0.000	1	110.1570	0.000	1	109.6491	3.996	15	109.6491	3.996	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.1631	2.458	8	109.1631	6.039	8	109.6491	3.996	15	109.6491	3.996	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC[6])(O)	110.6350	2.199	2	110.6350	4.836	2	109.6491	3.996	15	109.6491	3.996	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.3260	0.744	2	110.0010	1.416	4	109.6491	3.996	15	109.6491	3.996	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]O[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OH)(O)	109.6760	1.809	2	110.0010	1.416	4	109.6491	3.996	15	109.6491	3.996	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6a]O[6]H)(C[6]O[6]HH)(CH3)(CCH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]O[6]HH)(CH3)(CCH){1|C<4>,2|C<3>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(CHH)(H)	108.6890	0.000	1	108.6890	0.000	1	108.6890	0.000	1	108.6890	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:1:1:	4:4:1:	C[5,5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,5,6]C[5,5,6]C[5]O[5])(C[6]O[6]HH)(CH3)(CCO)	C[6](C[6]C[5,5,6]CC)(O[6]C[6])(H)2	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	C[6](C[5,5,6]C[5,5,6]C[5]O[5])(C[6]O[6]HH)(CH3)(CCO){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5,5,6]CC)(O[6]C[6])(H)2{1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	106.7120	0.000	1	106.7120	0.000	1	106.7120	0.000	1	106.7120	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:2:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]O[6]CH)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(O[6]C[3x6])(CCHH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]O[6]CH)(CH3)(CCH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CC)(O[6]C[3x6])(CCHH)(H){1|C<3>,1|O<2>,3|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	108.3170	0.000	1	108.3170	0.000	1	108.3170	0.000	1	108.3170	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:1:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[5,6]C[6]O[5]2)(C[6]N[6]HH)(CCHH)(COO)	C[6](C[6]C[5,6]CC)(N[6]C[6]S)(H)2	C(C[6]C[5,6]C[6]C)(O)2	C[6](C[5,6]C[6]O[5]2)(C[6]N[6]HH)(CCHH)(COO){1|S<4>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]CC)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]C)(O)2	107.8880	0.000	1	107.8880	0.000	1	107.8880	0.000	1	110.4715	13.349	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO)	C[6](C[6]C[6,6]CC)(N[6]C[6,6]C)(H)2	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(N[6]C[6,6]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	110.4715	13.349	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	109.9880	0.000	1	109.9880	0.000	1	109.9880	0.000	1	109.1567	4.090	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]Br)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	C[6](C[6]C[6]CC)(C[6]C[6]Br)(H)2{1|Br<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	106.8510	0.000	1	106.8510	0.000	1	108.7410	7.144	2	109.1567	4.090	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CC[6]HO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.6310	0.000	1	110.6310	0.000	1	108.7410	7.144	2	109.1567	4.090	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:S-4:C-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH)	C[6](C[6]C[6]CS)(C[6]C[6]H)(H)2	C(C[6]C[6]2S)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]H)(H)2{1|H<1>,1|S<4>,2|C<4>}	C(C[6]C[6]2S)(CHH)(H)	113.8780	0.000	1	113.8780	0.000	1	113.8780	0.000	1	113.8780	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:3:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]H)(CH3)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.8320	0.000	1	108.8320	0.000	1	110.4853	3.026	3	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[5a]HH)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[5a]HH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.3240	0.000	1	110.3240	0.000	1	110.4853	3.026	3	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO){1|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	112.3000	0.000	1	112.3000	0.000	1	110.4853	3.026	3	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-3:S-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.4684	2.377	5	110.4684	5.649	5	110.4684	5.649	5	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:N[6]-3:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CC[5a]HH)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO){1|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]C)(CC[5a]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	115.2010	0.000	1	115.2010	0.000	1	115.2010	0.000	1	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:P-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(PO3)(CHN)	C[6](C[6]C[6]CP)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2P)(NN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(PO3)(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]CP)(C[6]C[6]H)(CH3)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2P)(NN)(H)	111.0320	0.000	1	111.0320	0.000	1	111.5010	0.440	2	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:3:4:1:	4:2:1:	C[6]-4:C[6]-4:P-4:C-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]CH)2(PO3)(CHN)	C[6](C[6]C[6]CP)(C[6]C[6]H)(CH3)(H)	C(C[6]C[6]2P)(NN)(H)	C[6](C[6]C[6]CH)2(PO3)(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]CP)(C[6]C[6]H)(CH3)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2P)(NN)(H)	111.9700	0.000	1	111.9700	0.000	1	111.5010	0.440	2	111.0910	4.935	11	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(CH3)(CHO)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]CC)(H)2	C(C[6]C[5,6]C[6]C)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(CH3)(CHO){1|C<4>,3|C<3>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]CC)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]C)(H)(O)	109.8800	0.000	1	109.8800	0.000	1	109.8800	0.000	1	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	111.5490	0.000	1	111.5490	0.000	1	111.5490	0.000	1	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(O)2	106.7437	1.499	3	106.7437	2.247	3	106.7437	2.247	3	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(CHO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CHO){5|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,6|H<1>}	C(C[6]C[6]2C)(H)(O)	109.6245	1.105	2	109.6245	1.221	2	109.6245	1.221	2	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(H)2	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(H)2	111.6520	0.000	1	111.6520	0.000	1	111.6520	0.000	1	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(H)(O)	104.5540	0.000	1	104.5540	0.000	1	104.5540	0.000	1	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)2(H)2	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6]C[6]CC)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(O)2	113.5173	1.700	4	113.5173	2.890	4	113.5173	2.890	4	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(O)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2N)(O)2	110.2360	0.000	1	110.2360	0.000	1	109.9780	1.086	3	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:1:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HH)2(NH3)(COO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(O)2	C[6](C[6]C[6]HH)2(NH3)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(O)2	109.8490	1.440	2	109.8490	2.073	2	109.9780	1.086	3	110.0699	8.857	16	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO)	C[6](C[6]C[3]C[6]C)(C[6]C[6]CO)(H)2	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO){1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[3]C[6]C)(C[6]C[6]CO)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[3]C[6]2)(OC)(O)	111.1530	0.000	1	111.1530	0.000	1	110.8835	0.145	2	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO)	C[6](C[6]C[3]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO){1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[3]C[6]C)(C[6]C[6]HH)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[3]C[6]2)(OC)(O)	110.6140	0.000	1	110.6140	0.000	1	110.8835	0.145	2	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[4,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[3,6]HH)(C[6]C[4,6]CC)(H)2	C(C[6]C[4,6]C[6]C)(OC)(O)	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[3,6]HH)(C[6]C[4,6]CC)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[4,6]C[6]C)(OC)(O)	109.5760	1.298	2	109.5760	1.685	2	109.5760	1.685	2	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	114.3650	0.000	1	112.1560	4.649	3	111.0648	4.788	8	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	111.0515	1.406	2	112.1560	4.649	3	111.0648	4.788	8	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2{2|C<4>,3|O<2>}	C(C[6]C[5,6]C[6]C)(OC)(O)	111.2050	1.829	2	111.2050	3.344	2	111.0648	4.788	8	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2{2|C<4>,3|O<2>}	C(C[6]C[5,6]C[6]C)(OC)(O)	108.5390	0.000	1	108.5390	0.000	1	111.0648	4.788	8	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO){2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[5,6]HH)(H)2{1|C<4>,1|H<1>,3|O<2>}	C(C[6]C[5,6]C[6]C)(OC)(O)	110.5505	3.218	2	110.5505	10.356	2	111.0648	4.788	8	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.9970	0.000	1	109.9970	0.000	1	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.5998	1.983	12	108.9022	8.220	36	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	106.0320	0.000	1	108.9022	8.220	36	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	109.7066	3.022	23	108.9022	8.220	36	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC[6])(O)	108.6750	0.000	1	108.6750	0.000	1	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	107.5157	3.082	10	108.9252	6.766	37	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	109.4473	2.244	27	108.9252	6.766	37	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(ON)(O)	104.3720	0.000	1	104.3720	0.000	1	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	110.2230	0.000	1	110.2230	0.000	1	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	108.6860	0.000	1	109.5472	5.171	4	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	112.9280	0.000	1	109.5472	5.171	4	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	108.2875	0.408	2	109.5472	5.171	4	108.9157	7.150	81	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2C)(OC)(O)	111.1297	2.187	9	111.4117	5.047	10	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{2|H<1>,6|C<4>}	C(C[6]C[6]2C)(OC)(O)	113.9500	0.000	1	111.4117	5.047	10	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2C)(OH)(O)	109.5403	0.812	6	109.5403	0.659	6	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CCHH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO){2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	113.7460	0.000	1	112.4445	3.388	2	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CCHH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO){2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[6]C[6]2C)(OC)(O)	111.1430	0.000	1	112.4445	3.388	2	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	112.2263	1.815	4	112.2263	3.293	4	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){1|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OC[6a])(O)	114.3300	0.000	1	112.3143	4.175	4	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){1|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,6|H<1>}	C(C[6]C[6]2C)(OC[6a])(O)	110.2110	0.000	1	112.3143	4.175	4	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OC[6a])(O)	112.3580	2.008	2	112.3143	4.175	4	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	112.3100	3.083	8	112.3100	9.503	8	111.5556	5.329	34	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2C)(NC)(H)	108.9275	2.174	2	108.9275	4.728	2	108.9275	4.728	2	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[3,6]HH)(C[6]C[6]CC)(H)2{1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.3350	0.000	1	109.3350	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	110.1212	1.876	9	110.1204	3.129	10	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	110.1130	0.000	1	110.1204	3.129	10	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(OH)(O)	111.1598	2.471	6	111.1598	6.106	6	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	110.8000	0.000	1	110.8000	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.3510	0.018	2	110.3510	0.000	2	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OH)(O)	104.0780	0.000	1	104.0780	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.2960	0.000	1	110.2960	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|Cl<1>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	109.1025	3.826	2	109.1025	14.639	2	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|S<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	107.9562	2.481	6	107.9562	6.157	6	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO)	C[6](C[6]C[6]BrC)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO){1|Br<1>,1|C<3>,1|C<4>}	C[6](C[6]C[6]BrC)(C[6]C[6]CC)(H)2{1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.4370	0.000	1	111.4370	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.3545	2.835	2	110.5480	2.764	4	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.7415	0.327	2	110.5480	2.764	4	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CC[6]HO)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO){1|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	105.9850	0.000	1	105.9850	0.000	1	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CFFH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CFFH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.0950	1.032	2	111.0950	1.066	2	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)2(H)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6]C[6]CC)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	111.8805	1.109	10	111.8805	1.230	10	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(CH3)(COO)	C[6](C[6]C[6]CC)2(H)2	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6]C[6]CC)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	111.4832	2.563	28	111.4832	6.569	28	110.6771	6.096	76	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6]2C)(C[6]C[6]HH)(H)2	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO){3|C<4>,8|H<1>}	C[6](C[6]C[6]2C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]3)(OH)(O)	109.1375	1.872	2	109.1375	3.503	2	109.1375	3.503	2	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2N)(NH)(O)	107.9560	0.000	1	107.9560	0.000	1	107.9560	0.000	1	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(NCCH)(COO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NCCH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(OH)(O)	112.2455	3.245	2	112.2455	10.529	2	110.1141	4.758	7	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(NCoHH)(COO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OCo)(O)	C[6](C[6]C[6]HH)2(NCoHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(OCo)(O)	108.8405	0.764	4	108.8405	0.584	4	110.1141	4.758	7	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(NH3)(COO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NH3)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2N)(OH)(O)	110.9460	0.000	1	110.9460	0.000	1	110.1141	4.758	7	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:1:	C[6]-4:C[6]-4:P-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(PO3)(CHN)	C[6](C[6]C[6]CP)(C[6]C[6]HH)(H)2	C(C[6]C[6]2P)(NN)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(PO3)(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]CP)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2P)(NN)(H)	112.5350	0.000	1	112.5350	0.000	1	112.5350	0.000	1	110.1082	7.035	216	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OCu)2	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OCu)2	112.2362	0.666	4	112.2362	0.443	4	112.6436	0.444	10	112.6436	0.444	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:2:2:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:O-2:O-2:	C[6](C[6]C[6,6]HH)2(CH3)(COO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(OFe)2	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(OFe)2	112.9152	0.558	6	112.9152	0.311	6	112.6436	0.444	10	112.6436	0.444	10	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO)	C[6](C[6]C[3]C[6]C)(C[6]C[6]HH)(H)2	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,7|H<1>}	C[6](C[6]C[3]C[6]C)(C[6]C[6]HH)(H)2{3|C<4>,5|H<1>}	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	111.8695	3.543	2	111.8695	12.555	2	111.8695	12.555	2	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[5,6]CC)(C[6]C[6,6]HH)(H)2	C(C[6]C[5,6]C[6]C)(CHH)(H)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CH3)(CCH){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[5,6]C[6]C)(CHH)(H)	107.1230	0.000	1	107.1230	0.000	1	107.1230	0.000	1	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NCH)(O)	110.4882	3.103	4	110.4882	9.626	4	109.8739	12.775	7	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	105.9640	0.000	1	105.9640	0.000	1	109.8739	12.775	7	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	106.7320	0.000	1	106.7320	0.000	1	109.8739	12.775	7	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|O<1>,2|H<1>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NHH)(O)	114.4680	0.000	1	114.4680	0.000	1	109.8739	12.775	7	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[3,6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[3,6,6]C[3,6]C[6,6]O[3])(C[6]C[6]CC)(H)2{3|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(H)2{4|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.0620	3.304	2	110.0620	10.914	2	110.0620	10.914	2	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	113.5385	0.757	2	110.6993	6.354	8	110.6993	6.354	8	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.4810	2.210	3	110.6993	6.354	8	110.6993	6.354	8	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{4|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.0247	2.175	3	110.6993	6.354	8	110.6993	6.354	8	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[6]C[6]2C)(NCH)(O)	111.8530	3.220	2	111.8530	10.369	2	112.2482	7.126	4	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]HH)2(CH3)(CNO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6]2C)(NCH)(O)	112.6435	3.222	2	112.6435	10.383	2	112.2482	7.126	4	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HN)(C[6]C[6]ClH)(CH3)(CCH)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6]HN)(C[6]C[6]ClH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(Cl)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.9570	0.000	1	110.9570	0.000	1	109.5995	3.686	2	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:Cl-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H)	C(C[6]C[6]2C)(CClH)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CH3)(CCH){1|Cl<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Cl)(H){1|Cl<1>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CClH)(H)	108.2420	0.000	1	108.2420	0.000	1	109.5995	3.686	2	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:F-1:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(F)(H)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(F)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]H)(O)	100.9870	0.000	1	100.9870	0.000	1	100.9870	0.000	1	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[3,6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.2520	0.000	1	108.2520	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[3x6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[3x6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[3x6]HO)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[3x6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	110.8170	0.000	1	110.8170	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[3x6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[3x6]HH)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.0010	0.000	1	109.0010	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.7270	2.321	2	108.7270	5.386	2	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHH)(H)	107.2580	0.501	2	107.2580	0.251	2	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH)	C[6](C[6]C[5a,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5a,6]HN)(C[6]C[6]HH)(CCHH)(CCH){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|H<1>,2|N<3>}	C(C[6]C[6]2C)(CHH)(H)	113.0890	0.000	1	113.0890	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH)	C[6](C[6]C[5a,6]HO)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCH)(H)	C[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CCCH)(CCH){1|C<3>,1|H<1>,2|O<2>}	C[6](C[6]C[5a,6]HO)(C[6]C[6]CC)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(CCH)(H)	112.4930	0.000	1	112.4930	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CC[5a]H)(H)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CH3)(CCH){1|N<3>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2C)(CC[5a]H)(H)	106.9440	0.000	1	106.9440	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5a]C[6]O)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5a]C[6]O)(C[6]C[6]HH)(CH3)(CCH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(CHH)(H)	109.3730	0.479	2	109.3730	0.230	2	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	106.5565	3.177	2	108.0226	5.327	8	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CHH)(H)	108.1203	0.975	3	108.0226	5.327	8	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHH)(H)	108.9023	3.053	3	108.0226	5.327	8	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	106.8520	0.000	1	109.2590	11.587	2	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CH3)(CCH){2|C<3>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2C)(CHH)(H)	111.6660	0.000	1	109.2590	11.587	2	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CClH)(H)	C[6](C[6]C[6]ClH)(C[6]C[6]HH)(CH3)(CCH){1|Cl<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]ClC)(C[6]C[6]CC)(H)2{2|Cl<1>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(CClH)(H)	110.5890	0.000	1	110.5890	0.000	1	108.8957	4.923	23	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(NCH)(O)	110.5400	1.875	2	110.5400	3.517	2	108.7871	4.662	16	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6]2C)(NCH)(O)	107.5530	0.649	8	107.5530	0.422	8	108.7871	4.662	16	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CCHH)(CNO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CCHH)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NC[6a]H)(O)	110.6395	1.668	2	110.6395	2.782	2	108.7871	4.662	16	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CH3)(CNO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NCH)(O)	111.5320	4.049	2	111.5320	16.394	2	108.7871	4.662	16	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)2(CH3)(CNO)	C[6](C[6]C[6]CC)2(H)2	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	C[6](C[6]C[6]CC)2(H)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NCH)(O)	107.3730	0.147	2	107.3730	0.022	2	108.7871	4.662	16	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2N)(NHH)(O)	110.6450	1.169	3	110.6450	1.367	3	110.6450	1.367	3	109.4368	7.310	70	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:3:3:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-3:N-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NHH)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNN){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NHH)2	105.7880	0.000	1	105.7880	0.000	1	105.7880	0.000	1	105.7880	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:N-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(NH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(NH3)(H)	108.7300	0.000	1	108.7300	0.000	1	108.7300	0.000	1	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(H)2{4|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHHO)(O)	106.8290	3.062	2	106.8290	9.374	2	106.8290	9.374	2	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:F-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(F)(H)	C(C[6]C[6]2C)(CC[6]FF)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(F)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]FF)(O)	102.0040	0.000	1	102.0040	0.000	1	102.0040	0.000	1	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CH3)(O)	104.6295	0.443	2	109.1615	27.600	4	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CH3)(O)	113.6935	0.670	2	109.1615	27.600	4	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CCHH)(O)	107.7830	0.000	1	107.7830	0.000	1	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHHO)(O)	110.4525	0.333	2	110.3252	0.254	4	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHHO)(O)	110.1980	0.765	2	110.3252	0.254	4	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	103.0750	0.000	1	103.3067	0.132	3	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CCHH)(O)	103.4225	0.428	2	103.3067	0.132	3	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CH3)(O)	106.1640	0.315	2	106.1640	0.099	2	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:1:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CH3)(CCO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CH3)(CCO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	109.1685	1.764	2	109.1685	3.113	2	107.8947	12.632	16	107.5353	12.313	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:1:1:	C[5,6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[6]C[6]HO)(CH3)(CHO)	C[6](C[6]C[5,6,6]CC)(C[6]C[6]HO)(OC)(H)	C(C[6]C[5,6,6]C[6]C)(H)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[6]C[6]HO)(CH3)(CHO){1|N<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](C[6]C[5,6,6]CC)(C[6]C[6]HO)(OC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6,6]C[6]C)(H)(O)	109.7950	0.000	1	109.7950	0.000	1	109.7950	0.000	1	106.9715	7.311	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	104.3285	0.347	2	104.3285	0.121	2	106.4068	6.748	5	106.9715	7.311	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	107.7923	2.497	3	107.7923	6.236	3	106.4068	6.748	5	106.9715	7.311	6	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	107.1665	1.156	2	107.1665	1.337	2	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	105.9630	0.000	1	105.9630	0.000	1	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OC)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	105.0910	0.000	1	105.0910	0.000	1	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	108.5550	0.000	1	108.0269	1.801	7	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	107.9388	1.448	6	108.0269	1.801	7	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	113.6360	0.000	1	111.3460	10.488	2	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OH)(O)	109.0560	0.000	1	111.3460	10.488	2	108.0205	4.919	13	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:2:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6]2N)(NH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NH)(O)	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	108.4436	7.047	14	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(CHH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CCH){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(OH)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(CHH)(H)	105.8630	0.000	2	105.8630	0.000	2	105.8630	0.000	2	108.5407	16.210	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CH3)(CCH)	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(CH3)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6,6]HO)(C[6]C[6]CC)(OH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	109.6950	0.000	1	109.6950	0.000	1	109.6950	0.000	1	108.5407	16.210	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]H)(O)	102.2150	0.000	1	102.2150	0.000	1	102.2150	0.000	1	108.5407	16.210	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:3:1:	C[6]-4:C[6]-4:N-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OC)(H)	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CN)(C[6]C[6]HH)(OC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2N)(NHH)(O)	112.0497	1.522	3	112.0497	2.316	3	112.0497	2.316	3	108.5407	16.210	7	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:4:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(OSi)(H)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CH3)(CCO){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(OSi)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	107.6000	0.000	1	107.6000	0.000	1	107.6000	0.000	1	104.1399	3.537	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OC)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]HO)(O)	104.8820	0.531	3	104.8820	0.282	3	103.6456	1.846	7	104.1399	3.537	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:2:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OH)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[4,6]HH)(C[6]C[6]CC)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(CC[6]HO)(O)	102.7182	0.911	4	102.7182	0.830	4	103.6456	1.846	7	104.1399	3.537	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:3:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2C)(H)(O)	109.1620	0.000	1	109.1620	0.000	1	109.1620	0.000	1	109.1620	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[4x6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	111.7970	11.481	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6,6]CH)(C[6]C[6]HH)(CH3)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6]2C)(CHH)(H)	110.7100	5.275	2	110.7100	27.826	2	110.7100	27.826	2	111.7970	11.481	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5,6]-4:C[6]-4:N-3:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[5,6]HN)(C[6]C[6]ClH)(CH3)(CCH)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CC)(NCH)(H)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[5,6]HN)(C[6]C[6]ClH)(CH3)(CCH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CC)(NCH)(H){1|Cl<1>,1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2C)(CHH)(H)	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	111.7970	11.481	4	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(H)(O)	106.2230	0.000	1	106.2230	0.000	1	106.2230	0.000	1	108.4683	3.781	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[3,6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[6]2C)(H)2	C[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CCHO)(CHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|O<2>,4|H<1>}	C(C[6]C[6]2C)(H)2	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	108.4683	3.781	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:1:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:H-1:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO)	C[6](C[6]C[6]CC)2(CHHN)(H)	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)2(CHHN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(H)(O)	109.5770	0.000	1	109.5770	0.000	1	109.5770	0.000	1	108.4683	3.781	3	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO){1|C<2>,1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	111.8340	0.000	1	111.8340	0.000	1	111.8340	0.000	1	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[3,6]-4:C[6]-4:S-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[5]-4:C[6]-4:C[6]-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN)	C[6](C[5]C[5]O[5]H)(C[6]C[6]CC)(C[6]C[6]HH)(H)	C(C[6]C[6]2C)(NC)(H)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCHH)(CHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(NC)(H)	110.0750	2.208	2	110.0750	4.873	2	110.0750	4.873	2	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	105.5450	0.440	2	105.5450	0.193	2	107.2823	9.152	3	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO)	C[6](C[6]C[6]CC)2(CHHO)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)2(CHHO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OH)(O)	110.7570	0.000	1	110.7570	0.000	1	107.2823	9.152	3	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[6]-4:C[6]-4:P-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]CH)2(PO3)(CHN)	C[6](C[6]C[6]CP)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2P)(NN)(H)	C[6](C[6]C[6]CH)2(PO3)(CHN){1|C<3>,3|H<1>}	C[6](C[6]C[6]CP)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2P)(NN)(H)	109.9950	0.000	1	109.9950	0.000	1	109.9950	0.000	1	109.0312	6.241	8	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[3,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CH)(CH3)(CCO)	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CCHO)(H)	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CH)(CH3)(CCO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[3,6]CC)(C[6]C[6]HH)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	108.2820	0.000	1	108.2820	0.000	1	108.2820	0.000	1	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){1|H<1>,1|N<2>,2|C<4>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	108.4780	0.000	1	108.2927	17.809	3	108.2927	17.809	3	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	103.9830	0.000	1	108.2927	17.809	3	108.2927	17.809	3	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CCH){4|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCCO)(H){2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	112.4170	0.000	1	108.2927	17.809	3	108.2927	17.809	3	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|F<1>,1|O<2>,4|H<1>}	C(C[6]C[6]2C)(CC[6]H)(O)	112.2610	0.000	1	112.2610	0.000	1	112.2355	0.001	2	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,2|O<2>,4|H<1>}	C(C[6]C[6]2C)(CC[6]H)(O)	112.2100	0.000	1	112.2100	0.000	1	112.2355	0.001	2	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CH3)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NCH)(O)	111.2253	1.249	8	111.2253	1.561	8	111.2253	1.561	8	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C[6]-4:S-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(CBrHS)(H)	C(C[6]C[6]2S)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]CS)(C[6]C[6]HH)(CBrHS)(H){1|C<3>,1|S<4>,2|H<1>}	C(C[6]C[6]2S)(CHH)(H)	113.4680	0.000	1	113.4680	0.000	1	113.4680	0.000	1	110.7267	6.025	15	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[5,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CH3)(CCO)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CH3)(H)	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CH3)(CCO){2|H<1>,2|O<2>,4|C<4>}	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CH3)(H){2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(CCHH)(O)	112.0360	0.000	1	112.0360	0.000	1	112.0360	0.000	1	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[6]2C)(CC[6]FF)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,1|F<1>,1|O<2>,4|H<1>}	C(C[6]C[6]2C)(CC[6]FF)(O)	117.3540	0.000	1	117.3540	0.000	1	116.4540	1.202	8	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[4,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H)	C(C[6]C[6]2C)(CC[6]HO)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[6]CC)(CC[6]HO)(H){1|C<4>,2|O<2>,4|H<1>}	C(C[6]C[6]2C)(CC[6]HO)(O)	116.3254	1.117	7	116.3254	1.249	7	116.4540	1.202	8	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6]C[6]2C)(CH3)(O)	114.4100	0.523	2	114.4100	0.274	2	111.6038	6.716	5	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6]2C)(CH3)(O)	110.1760	0.000	1	109.7680	0.333	2	111.6038	6.716	5	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6]C[6]2C)(CH3)(O)	109.3600	0.000	1	109.7680	0.333	2	111.6038	6.716	5	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	109.6630	0.000	1	109.6630	0.000	1	111.6038	6.716	5	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(CH3)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]CC)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2C)(CH3)(O)	110.6720	0.000	1	110.6720	0.000	1	110.4930	3.894	6	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	112.0620	0.000	1	112.0283	0.419	3	110.4930	3.894	6	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)2(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	112.0115	0.914	2	112.0283	0.419	3	110.4930	3.894	6	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:H-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6]C[6]CC)2(CCHH)(H)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)2(CCHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	108.1005	0.279	2	108.1005	0.078	2	110.4930	3.894	6	113.2322	10.395	20	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CH3)(OH){1|Cl<1>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	109.0940	1.117	2	109.0940	1.248	2	109.0940	1.248	2	109.0940	1.248	2	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:2:	4:3:1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C[6]-4:C-4:O-2:	C[6]-4:C-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CH3)(CCH)	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(CH3)(OH)	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CH3)(CCH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(CH3)(OH){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:3:	4:2:1:	C[6]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:C[6]-4:C[6]-4:C-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO)	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO){3|C<4>,8|H<1>}	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO){3|C<4>,8|H<1>}	C(C[6]C[6]3)(OH)(O)	106.4610	0.000	1	106.4610	0.000	1	106.4610	0.000	1	106.4610	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639
466	466	930	0:SP3_SP2_SP3	C[6]	C[6]	C	4:4:4:3:	4:4:4:4:	4:4:1:	C[6]-4:C[6]-4:C-4:C-3:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(CH3)	C(C[6]C[6]2C)(CCHO)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO){1|H<1>,1|O<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(CH3){2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6]2C)(CCHO)(O)	109.4680	0.000	1	109.4680	0.000	1	109.4680	0.000	1	109.4680	0.000	1	110.8779	6.350	4674	110.8768	7.147	6639