466	106	106	6:SP3_SP2_SP2	C[6]	Si[6]	Si[6]	3:3:1:1:	4:4:3:	4:4:3:	Si[6]-3:Si[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C[6a]-3:	C[6]-4:C[6]-4:C[6a]-3:	C[6](Si[6]C[6a]C[6])2(H)2	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)	C[6](Si[6]C[6a]C[6])2(H)2{1|Si<3>,4|C<3>,4|H<1>}	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	113.9515	1.538	6	113.9515	2.366	6	113.9515	2.366	6	113.9515	2.366	6	113.9515	2.366	6	113.9515	2.366	6
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	3:4:3:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6a]-3:C[6]-4:Si[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<3>,2|Si<4>,1|C<3>}	104.1820	0.000	1	104.1820	0.000	1	104.1820	0.000	1	104.6714	0.128	5	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	3:4:3:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>,3|C<3>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<3>,2|Si<4>,1|C<3>}	104.5855	0.194	2	104.5855	0.038	2	104.5855	0.038	2	104.6714	0.128	5	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	3:4:3:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|Si<4>,2|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{2|Si<3>,2|Si<4>}	105.0020	0.055	2	105.0020	0.003	2	105.0020	0.003	2	104.6714	0.128	5	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	3:4:4:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<3>,1|C<4>,2|H<1>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<3>,3|Si<4>}	108.8800	0.000	1	108.8800	0.000	1	106.8310	3.159	3	106.8310	3.159	3	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	3:4:4:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<3>,3|Si<4>}	105.8065	0.142	2	105.8065	0.020	2	106.8310	3.159	3	106.8310	3.159	3	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	4:2:4:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6]-4:Si[6]-2:Si-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<2>,3|Si<4>}	104.2000	0.000	1	104.2000	0.000	1	104.2000	0.000	1	104.2000	0.000	1	105.5852	1.580	13	105.5852	1.580	13
466	106	466	6:SP3_SP2_SP3	C[6]	Si[6]	C[6]	3:4:4:4:	4:3:4:	4:4:1:1:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6]-4:Si[6]-3:Si-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](C[6]Si[6]Si2)(C[6]C[6]HH)(H)2{1|Si<3>,3|Si<4>}	106.1393	0.222	4	106.1393	0.049	4	106.1393	0.049	4	106.1393	0.049	4	105.5852	1.580	13	105.5852	1.580	13
466	106	490	0:SP3_SP2_SP3	C[6]	Si[6]	C	3:3:4:4:	4:3:4:	4:1:1:1:	C[6,6a]-3:Si[6]-3:C-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC)	C(C[6]C[6,6a]Si[6]C)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC){3|C<3>,8|C<4>}	C(C[6]C[6,6a]Si[6]C)(H)3	110.5220	6.723	2	110.5220	45.201	2	110.5220	45.201	2	110.5220	45.201	2	111.0352	20.226	4	111.0352	20.226	4
466	106	490	0:SP3_SP2_SP3	C[6]	Si[6]	C	3:3:4:4:	4:4:3:	4:1:1:1:	C[6,6a]-3:Si[6]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5])	C(C[6]C[6,6a]Si[6]C)(H)3	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5]){3|C<3>,8|C<4>}	C(C[6]C[6,6a]Si[6]C)(H)3	111.5485	3.798	2	111.5485	14.424	2	111.5485	14.424	2	111.5485	14.424	2	111.0352	20.226	4	111.0352	20.226	4
466	106	643	6:SP3_SP2_SP2	C[6]	Si[6]	C[6,6a]	3:3:4:4:	4:3:4:	3:4:3:	C[6,6a]-3:Si[6]-3:C-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]Si[6]CC)(C[6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC){3|C<3>,8|C<4>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]Si[6]CC)(C[6a]C[6a]H){1|H<1>,2|C<3>,3|C<4>}	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	106.1600	0.585	2	106.1600	0.585	2
466	106	643	6:SP3_SP2_SP2	C[6]	Si[6]	C[6,6a]	3:3:4:4:	4:4:3:	3:4:3:	C[6,6a]-3:Si[6]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5])	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]Si[6]CC)(C[6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5]){3|C<3>,8|C<4>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]Si[6]CC)(C[6a]C[6a]H){1|H<1>,2|C<3>,3|C<4>}	105.6190	0.000	1	105.6190	0.000	1	105.6190	0.000	1	105.6190	0.000	1	106.1600	0.585	2	106.1600	0.585	2
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	3:4:3:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6a]-3:C[6]-4:Si[6]-3:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	Si(C[6]Si[6]C[6]Si)(CH3)3	112.7510	2.752	2	112.7510	7.574	2	112.7510	7.574	2	112.7174	7.792	10	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	3:4:3:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:C[6a]-3:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>,3|C<3>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	Si(C[6]Si[6]C[6]Si)(CH3)3	111.6658	4.228	4	111.6658	17.875	4	111.6658	17.875	4	112.7174	7.792	10	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	3:4:3:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si[6]-3:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|Si<4>,2|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	Si(C[6]Si[6]C[6]Si)(CH3)3	113.7523	0.269	4	113.7523	0.072	4	113.7523	0.072	4	112.7174	7.792	10	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	3:4:4:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si-4:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<3>,1|C<4>,2|H<1>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si(C[6]Si[6]C[6]Si)(CH3)3	110.0190	2.038	2	110.0190	4.153	2	111.4922	2.274	6	111.4922	2.274	6	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	3:4:4:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6]-4:Si-4:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	Si(C[6]Si[6]C[6]Si)(CH3)3	112.2287	0.485	4	112.2287	0.236	4	111.4922	2.274	6	111.4922	2.274	6	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	4:2:4:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6]-4:Si[6]-2:Si-4:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si(C[6]Si[6]C[6]Si)(CH3)3	111.9230	0.417	2	111.9230	0.174	2	111.9230	0.174	2	111.9230	0.174	2	111.8955	5.205	26	111.8955	5.205	26
466	106	880	0:SP3_SP2_SP3	C[6]	Si[6]	Si	3:4:4:4:	4:3:4:	4:4:4:4:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6]-4:Si[6]-3:Si-4:	C[6]-4:C-4:C-4:C-4:	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si(C[6]Si[6]C[6]Si)(CH3)3	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si(C[6]Si[6]C[6]Si)(CH3)3	111.1637	2.282	8	111.1637	5.206	8	111.1637	5.206	8	111.1637	5.206	8	111.8955	5.205	26	111.8955	5.205	26
466	106	951	0:SP3_SP-NON_SP2	C[6]	Si[6]	H	3:3:1:1:	4:4:3:	4:	Si[6]-3:Si[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C[6a]-3:	C[6]-4:	C[6](Si[6]C[6a]C[6])2(H)2	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)	H(C[6]Si[6]2H)	C[6](Si[6]C[6a]C[6])2(H)2{1|Si<3>,4|C<3>,4|H<1>}	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	H(C[6]Si[6]2H)	108.7635	0.339	21	108.7635	0.115	21	108.7635	0.115	21	108.7635	0.115	21	108.7635	0.115	21	108.7635	0.115	21
466	113	466	6:SP3_SP3_SP3	C[6,6]	B[4a,6,6]	C[6]	4:4:4:1:	3:3:4:4:	4:4:1:1:	B[4a,6,6]-4:C[6]-4:C[6]-4:H-1:	C[4a]-3:C[4a]-3:C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H)	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2	C[6](C[6,6]B[4a,6,6]C[6]H)(C[6]C[6]HH)(H)2	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H){1|B<4>,2|C<2>,2|C<4>,5|H<1>}	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2{4|C<4>,8|H<1>}	C[6](C[6,6]B[4a,6,6]C[6]H)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,4|H<1>}	108.5222	0.383	8	108.5222	0.146	8	108.5222	0.146	8	108.5222	0.146	8	108.5222	0.146	8	108.5222	0.146	8
466	113	951	0:SP3_SP-NON_SP3	C[6,6]	B[4a,6,6]	H	4:4:4:1:	3:3:4:4:	4:	B[4a,6,6]-4:C[6]-4:C[6]-4:H-1:	C[4a]-3:C[4a]-3:C[6,6]-4:C[6,6]-4:	C[6,6]-4:	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H)	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2	H(C[6,6]B[4a,6,6]C[6]2)	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H){1|B<4>,2|C<2>,2|C<4>,5|H<1>}	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2{4|C<4>,8|H<1>}	H(C[6,6]B[4a,6,6]C[6]2)	108.5768	0.185	4	108.5768	0.034	4	108.5768	0.034	4	108.5768	0.034	4	108.5768	0.034	4	108.5768	0.034	4
466	138	466	0:SP3_SP2_SP3	C[6]	N[3]	C[6]	3:4:4:1:	4:3:4:	4:4:1:1:	N[3]-3:C[6]-4:C[6]-4:H-1:	B[3,4]-4:C[3]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H)	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H)	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H){1|Fe<8>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H){1|C<3>,1|N<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2{1|B<4>,1|C<3>,1|C<4>,4|H<1>}	110.2073	0.349	4	110.2073	0.122	4	110.2073	0.122	4	110.2073	0.122	4	110.1807	0.431	6	110.1807	0.431	6
466	138	466	0:SP3_SP2_SP3	C[6]	N[3]	C[6]	3:4:4:1:	4:4:3:	4:4:1:1:	N[3]-3:C[6]-4:C[6]-4:H-1:	B[3]-4:C[6]-4:C[3]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2{1|B<4>,1|C<3>,1|C<4>,4|H<1>}	110.1275	1.334	2	110.1275	1.780	2	110.1275	1.780	2	110.1275	1.780	2	110.1807	0.431	6	110.1807	0.431	6
466	138	466	0:SP3_SP3_SP3	C[3x6]	N[3]	C[6,6]	4:4:4:3:	5:5:4:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N[3]-3:	Ge[3x3]-5:Ge[3x3]-5:C[3x6]-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)3(N[3]Ge[3x3]2)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3)	C[6,6](C[3x6]C[6,6]2N[3])(C[3x6]C[6,6]2H)(H)2	C[3x6](C[6,6]C[3x6]HH)3(N[3]Ge[3x3]2){2|B<4>,3|C<4>,3|H<1>,4|N<3>}	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3){2|N<3>,3|C<4>,4|C<3>,6|H<1>}	C[6,6](C[3x6]C[6,6]2N[3])(C[3x6]C[6,6]2H)(H)2{2|Ge<5>,2|C<4>,8|H<1>}	110.0687	0.479	3	110.0687	0.230	3	110.0687	0.230	3	110.0687	0.230	3	110.0687	0.230	3	109.7158	2.233	11
466	138	466	0:SP3_SP3_SP3	C[6]	N[3]	C[6]	3:4:4:1:	4:4:3:	4:4:1:1:	N[3]-3:C[6]-4:C[6]-4:H-1:	C[3]-4:C[6]-4:N[3]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H){1|C<3>,2|C<4>,5|H<1>}	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,3|H<1>}	108.4835	0.614	2	108.4835	0.378	2	108.4835	0.378	2	108.4835	0.378	2	109.5835	3.051	8	109.7158	2.233	11
466	138	466	0:SP3_SP3_SP3	C[6]	N[3]	C[6]	3:4:4:1:	4:5:4:	4:4:1:1:	N[3]-3:C[6]-4:C[6]-4:H-1:	C[3,6]-4:Nb[3]-5:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H)	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H)	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H){2|N<3>,3|C<4>,5|H<1>}	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H){4|C<4>,8|H<1>}	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2{1|Nb<5>,2|C<4>,4|H<1>}	111.0560	0.126	2	111.0560	0.016	2	111.0560	0.016	2	111.0560	0.016	2	109.5835	3.051	8	109.7158	2.233	11
466	138	466	0:SP3_SP3_SP3	C[6]	N[3]	C[6]	4:4:3:1:	4:4:4:	4:4:1:1:	C[6]-4:C[6]-4:N[3]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]N[3]H)(C[6]C[6]HH)(H)2{3|C<4>,4|H<1>}	109.3972	2.165	4	109.3972	4.689	4	109.3972	4.689	4	109.3972	4.689	4	109.5835	3.051	8	109.7158	2.233	11
466	138	466	6:SP3_SP3_SP3	C[6,6]	N[3,6,6]	C[3x6]	3:4:1:1:	7:4:4:	4:3:4:4:	N[3,6,6]-3:C[3x6]-4:H-1:H-1:	Nb[3,3,3x6]-7:C[3,3]-4:C[6,6]-4:	C[6,6]-4:C[3x6]-3:C[6,6]-4:C-4:	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH)	C[3x6](C[6,6]N[3,6,6]HH)(C[3x6]N[3x6]C[6])(C[6,6]N[6,6]HH)(CH3)	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2{1|Cl<1>,1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|N<3>}	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH){1|Si<4>,2|C<3>,3|C<4>}	C[3x6](C[6,6]N[3,6,6]HH)(C[3x6]N[3x6]C[6])(C[6,6]N[6,6]HH)(CH3){1|Nb<7>,1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	112.9305	0.398	4	112.9305	0.158	4	112.9305	0.158	4	112.9305	0.158	4	112.9305	0.158	4	113.4304	2.204	10
466	138	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	3:3:4:3:	4:4:4:	4:2:1:1:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	C[6](C[6]N[3,6]C[6a]C)(O[6]C[6])(H)2	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>}	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|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>}	113.4200	0.000	1	113.4200	0.000	1	113.4200	0.000	1	113.4200	0.000	1	113.7637	3.540	6	113.4304	2.204	10
466	138	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	3:4:1:1:	4:4:4:	4:2:1:1:	N[3,6]-3:C[6]-4:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)	C[6](C[6]N[3,6]HH)(O[6]C[6])(H)2	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]N[3,6]HH)(O[6]C[6])(H)2{1|O<2>,3|C<4>}	112.3400	0.745	2	112.3400	0.555	2	112.3400	0.555	2	112.3400	0.555	2	113.7637	3.540	6	113.4304	2.204	10
466	138	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	3:4:4:4:	4:4:4:	4:2:1:1:	N[3,6]-3:C[6]-4:C-4:C-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC)	C[6](C[6]N[3,6]CC)(O[6]C[6])(H)2	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|O<2>,6|H<1>}	C[6](C[6]N[3,6]CC)(O[6]C[6])(H)2{1|O<1>,2|C<4>}	112.3130	0.000	1	112.3130	0.000	1	112.3130	0.000	1	112.3130	0.000	1	113.7637	3.540	6	113.4304	2.204	10
466	138	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	4:3:4:1:	4:4:2:	3:4:3:1:	C[6]-4:N[3,6]-3:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6,6a]-3:C[6]-4:C[6a]-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[3,6]CH)(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[3,6]CH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	116.0845	0.308	2	116.0845	0.095	2	116.0845	0.095	2	116.0845	0.095	2	113.7637	3.540	6	113.4304	2.204	10
466	138	490	0:SP3_SP3_SP3	C[6]	N[3,6]	C	3:2:4:2:	4:4:4:	4:1:1:1:	N[3,6]-3:O[6]-2:C-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:	C[6]-4:Cl-1:Cl-1:Cl-1:	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	C(C[6]N[3,6]O[6]C)(Cl)3	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C(C[6]N[3,6]O[6]C)(Cl)3	107.6890	1.117	2	107.6890	1.248	2	107.6890	1.248	2	107.6890	1.248	2	107.2987	0.608	6	107.2987	0.608	6
466	138	490	0:SP3_SP3_SP3	C[6]	N[3,6]	C	3:4:4:4:	4:4:4:	4:1:1:1:	N[3,6]-3:C[6]-4:C-4:C-4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC)	C(C[6]N[3,6]C[6]C)(H)3	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|O<2>,6|H<1>}	C(C[6]N[3,6]C[6]C)(H)3	107.0290	1.144	2	107.0290	1.309	2	107.0290	1.309	2	107.0290	1.309	2	107.2987	0.608	6	107.2987	0.608	6
466	138	490	0:SP3_SP3_SP3	C[6]	N[3,6]	C	4:3:4:1:	4:4:2:	4:1:1:1:	C[6]-4:N[3,6]-3:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	C(C[6]N[3,6]C[6]H)(H)3	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	C(C[6]N[3,6]C[6]H)(H)3	107.1780	0.052	2	107.1780	0.003	2	107.1780	0.003	2	107.1780	0.003	2	107.2987	0.608	6	107.2987	0.608	6
466	138	622	6:SP3_SP3_SP3	C[6]	N[3,6]	O[6]	3:2:4:2:	4:4:4:	4:4:	N[3,6]-3:O[6]-2:C-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	O[6](C[6]N[3,6]CC)(C[6]C[6]HH)	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	O[6](C[6]N[3,6]CC)(C[6]C[6]HH){2|C<4>,2|H<1>}	117.9115	0.149	2	117.9115	0.022	2	117.9115	0.022	2	117.9115	0.022	2	117.9115	0.022	2	117.9115	0.022	2
466	138	643	0:SP3_SP2_SP3	C[6]	N[3,6]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[3,6]-3:C[6a]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H)	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	C[6a](C[6]N[3,6]C[6]H)(C[6a]C[6a]H)2	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	C[6a](C[6]N[3,6]C[6]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	106.5510	0.000	1	106.5510	0.000	1	106.5510	0.000	1	106.5510	0.000	1	107.3760	1.361	2	107.3760	1.361	2
466	138	643	0:SP3_SP2_SP3	C[6]	N[3,6]	C[6a]	3:3:4:3:	4:4:4:	4:3:3:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	C[6a](C[6]N[3,6]C[6]C)(C[6a]C[6a]H)2	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>}	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|H<1>}	C[6a](C[6]N[3,6]C[6]C)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	107.3760	1.361	2	107.3760	1.361	2
466	138	762	6:SP3_SP2_SP3	C[6]	N[3,6]	C[6]	3:3:3:1:	4:4:4:	4:3:1:	N[3,6]-3:C[6a]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:C[6]-3:H-1:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H)	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	C[6](C[6]N[3,6]C[6a]H)(C[6]C[6]H)(H)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	C[6](C[6]N[3,6]C[6a]H)(C[6]C[6]H)(H){1|H<1>,2|C<4>,3|C<3>}	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1
466	138	930	0:SP3_SP2_SP3	C[6]	N[3,6]	C	3:3:4:3:	4:4:4:	4:2:1:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[3,6]-4:C[6]-4:C[3]-4:	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)	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	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>}	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|H<1>}	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	107.1070	0.000	1	107.1070	0.000	1	107.1070	0.000	1	107.1070	0.000	1	107.1070	0.000	1	107.1070	0.000	1
466	138	951	0:SP3_SP-NON_SP2	C[6]	N[3]	H	3:4:4:1:	4:3:4:	4:	N[3]-3:C[6]-4:C[6]-4:H-1:	B[3,4]-4:C[3]-3:C[6]-4:	C[6]-4:	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H)	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H)	H(C[6]C[6]2N[3])	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H){1|Fe<8>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H){1|C<3>,1|N<2>,3|C<4>,4|H<1>}	H(C[6]C[6]2N[3])	108.3170	0.062	2	108.3170	0.004	2	108.3170	0.004	2	108.3170	0.004	2	108.3893	0.018	3	108.3893	0.018	3
466	138	951	0:SP3_SP-NON_SP2	C[6]	N[3]	H	3:4:4:1:	4:4:3:	4:	N[3]-3:C[6]-4:C[6]-4:H-1:	B[3]-4:C[6]-4:C[3]-3:	C[6]-4:	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	H(C[6]C[6]2N[3])	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	H(C[6]C[6]2N[3])	108.5340	0.000	1	108.5340	0.000	1	108.5340	0.000	1	108.5340	0.000	1	108.3893	0.018	3	108.3893	0.018	3
466	138	951	0:SP3_SP-NON_SP3	C[6,6]	N[3,6,6]	H	3:4:1:1:	7:4:4:	4:	N[3,6,6]-3:C[3x6]-4:H-1:H-1:	Nb[3,3,3x6]-7:C[3,3]-4:C[6,6]-4:	C[6,6]-4:	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH)	H(C[6,6]N[3,6,6]C[3x6]H)	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2{1|Cl<1>,1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|N<3>}	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH){1|Si<4>,2|C<3>,3|C<4>}	H(C[6,6]N[3,6,6]C[3x6]H)	108.5774	0.063	8	108.5774	0.004	8	108.5774	0.004	8	108.5774	0.004	8	108.5774	0.004	8	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3,6]	H	3:3:3:1:	4:4:4:	4:	N[3,6]-3:C[6a]-3:C[6]-3:H-1:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H)	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	H(C[6]N[3,6]C[6a]C[6])	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	H(C[6]N[3,6]C[6a]C[6])	106.8940	0.000	1	106.8940	0.000	1	106.8940	0.000	1	106.8940	0.000	1	108.2677	1.144	7	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3,6]	H	3:4:1:1:	4:4:4:	4:	N[3,6]-3:C[6]-4:H-1:H-1:	C[3]-4:C[3,6]-4:C[6]-4:	C[6]-4:	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)	H(C[6]N[3,6]C[6]H)	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	H(C[6]N[3,6]C[6]H)	109.1110	0.152	4	109.1110	0.023	4	109.1110	0.023	4	109.1110	0.023	4	108.2677	1.144	7	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3,6]	H	4:3:4:1:	4:4:2:	4:	C[6]-4:N[3,6]-3:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	H(C[6]N[3,6]C[6]C)	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	H(C[6]N[3,6]C[6]C)	107.2680	0.252	2	107.2680	0.063	2	107.2680	0.063	2	107.2680	0.063	2	108.2677	1.144	7	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3]	H	3:4:4:1:	4:4:3:	4:	N[3]-3:C[6]-4:C[6]-4:H-1:	C[3]-4:C[6]-4:N[3]-3:	C[6]-4:	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	H(C[6]C[6]2N[3])	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H){1|C<3>,2|C<4>,5|H<1>}	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	H(C[6]C[6]2N[3])	109.5380	0.000	1	109.5380	0.000	1	109.5380	0.000	1	109.5380	0.000	1	108.8610	0.817	4	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3]	H	3:4:4:1:	4:5:4:	4:	N[3]-3:C[6]-4:C[6]-4:H-1:	C[3,6]-4:Nb[3]-5:C[6]-4:	C[6]-4:	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H)	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H)	H(C[6]C[6]2N[3])	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H){2|N<3>,3|C<4>,5|H<1>}	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H){4|C<4>,8|H<1>}	H(C[6]C[6]2N[3])	107.6820	0.000	1	107.6820	0.000	1	107.6820	0.000	1	107.6820	0.000	1	108.8610	0.817	4	108.5230	0.571	19
466	138	951	0:SP3_SP-NON_SP3	C[6]	N[3]	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:N[3]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	H(C[6]C[6]2N[3])	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	H(C[6]C[6]2N[3])	109.1120	0.690	2	109.1120	0.476	2	109.1120	0.476	2	109.1120	0.476	2	108.8610	0.817	4	108.5230	0.571	19
466	138	983	0:SP3_SP1_SP3	C[6]	N[3,6]	C	3:2:4:2:	4:4:4:	4:1:	N[3,6]-3:O[6]-2:C-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:	C[6]-4:N-1:	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	C(C[6]N[3,6]O[6]C)(N)	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C(C[6]N[3,6]O[6]C)(N)	108.6600	0.742	2	108.6600	0.551	2	108.6600	0.551	2	108.6600	0.551	2	108.6600	0.551	2	108.6600	0.551	2
466	194	466	6:SP3_SP3_SP3	C[6,6]	O[6,6]	C[6]	3:4:4:1:	4:3:4:	4:2:4:1:	O[6,6]-3:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H)	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH)	C[6](C[6,6]C[5,6]O[6,6]H)(O[6]C[6])(CH3)(H)	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>,4|H<1>}	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[6](C[6,6]C[5,6]O[6,6]H)(O[6]C[6])(CH3)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.7512	0.764	4
466	194	466	6:SP3_SP3_SP3	C[6]	O[6,6]	C[6]	3:4:1:1:	4:3:4:	4:2:4:1:	O[6,6]-3:C[6]-4:H-1:H-1:	C[6,6]-4:N[6,6]-3:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6](O[6,6]C[6,6]N[6,6])(C[6]O[6]CH)(H)2	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH)	C[6](C[6]O[6,6]HH)(O[6]C[6])(CH3)(H)	C[6](O[6,6]C[6,6]N[6,6])(C[6]O[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[6](C[6]O[6,6]HH)(O[6]C[6])(CH3)(H){1|H<1>,1|N<3>,2|C<4>}	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	109.7512	0.764	4
466	194	466	6:SP3_SP3_SP3	C[6]	O[6]	C[6]	3:4:1:1:	4:4:4:	4:4:1:1:	O[6]-3:C[6]-4:H-1:H-1:	P[6,6]-4:P[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](O[6]P[6,6]P[6])(C[6]C[6]HH)(H)2	O[6](P[6,6]N[6]2O[6])(P[6]N[6]2Cl)(C[6]C[6]HH)	C[6](C[6]O[6]HH)2(H)2	C[6](O[6]P[6,6]P[6])(C[6]C[6]HH)(H)2{1|Cl<1>,1|O<2>,2|H<1>,4|N<2>}	O[6](P[6,6]N[6]2O[6])(P[6]N[6]2Cl)(C[6]C[6]HH){1|C<4>,2|H<1>,4|P<4>}	C[6](C[6]O[6]HH)2(H)2{2|P<4>}	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	109.4595	0.330	2	109.7512	0.764	4
466	194	466	6:SP3_SP3_SP3	C[6]	O[6]	C[6]	4:3:1:1:	4:4:6:	4:4:1:1:	C[6]-4:O[6]-3:H-1:H-1:	C[6]-4:C[6]-4:In-6:	C[6]-4:N[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(O[6]C[6]In)(H)2	O[6](C[6]C[6]HH)2(InCl5)	C[6](C[6]O[6]HH)(N[6]C[6]HH)(H)2	C[6](C[6]N[6]HH)(O[6]C[6]In)(H)2{1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)2(InCl5){1|N<4>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]HH)(H)2{1|In<6>,1|C<4>,2|H<1>}	109.8660	0.000	1	109.8660	0.000	1	109.8660	0.000	1	109.8660	0.000	1	109.4595	0.330	2	109.7512	0.764	4
466	194	474	6:SP3_SP3_SP3	C[6,6]	O[6,6]	C[5,6]	3:4:4:1:	4:3:4:	4:4:3:3:	O[6,6]-3:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[5]-3:C[5]-3:	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H)	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH)	C[5,6](C[6,6]O[6,6]C[6]H)(C[6]C[6,6]HH)(C[5]C[5,5]O)(C[5]N[5,5]O)	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>,4|H<1>}	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[5,6](C[6,6]O[6,6]C[6]H)(C[6]C[6,6]HH)(C[5]C[5,5]O)(C[5]N[5,5]O){1|H<1>,1|N<3>,1|O<2>,2|C<3>,4|C<4>}	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1
466	194	951	0:SP3_SP-NON_SP3	C[6,6]	O[6,6]	H	3:4:4:1:	4:3:4:	4:	O[6,6]-3:C[5,6]-4:C[6]-4:H-1:	C[6,6]-4:N[6,6]-3:C[6]-4:	C[6,6]-4:	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H)	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH)	H(C[6,6]C[5,6]O[6,6]C[6])	C[6,6](O[6,6]N[6,6]C[6])(C[5,6]C[5]2C[6])(C[6]O[6]CH)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>,4|H<1>}	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	H(C[6,6]C[5,6]O[6,6]C[6])	110.0410	0.000	1	110.0410	0.000	1	110.0410	0.000	1	110.0410	0.000	1	110.0410	0.000	1	109.4588	0.510	6
466	194	951	0:SP3_SP-NON_SP3	C[6]	O[6,6]	H	3:4:1:1:	4:3:4:	4:	O[6,6]-3:C[6]-4:H-1:H-1:	C[6,6]-4:N[6,6]-3:C[6]-4:	C[6]-4:	C[6](O[6,6]C[6,6]N[6,6])(C[6]O[6]CH)(H)2	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH)	H(C[6]O[6,6]C[6]H)	C[6](O[6,6]C[6,6]N[6,6])(C[6]O[6]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	O[6,6](C[6,6]C[5,6]C[6]H)(N[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	H(C[6]O[6,6]C[6]H)	108.6640	0.775	2	108.6640	0.601	2	108.6640	0.601	2	108.6640	0.601	2	108.6640	0.601	2	109.4588	0.510	6
466	194	951	0:SP3_SP-NON_SP3	C[6]	O[6]	H	3:4:1:1:	4:4:4:	4:	O[6]-3:C[6]-4:H-1:H-1:	P[6,6]-4:P[6]-4:C[6]-4:	C[6]-4:	C[6](O[6]P[6,6]P[6])(C[6]C[6]HH)(H)2	O[6](P[6,6]N[6]2O[6])(P[6]N[6]2Cl)(C[6]C[6]HH)	H(C[6]C[6]O[6]H)	C[6](O[6]P[6,6]P[6])(C[6]C[6]HH)(H)2{1|Cl<1>,1|O<2>,2|H<1>,4|N<2>}	O[6](P[6,6]N[6]2O[6])(P[6]N[6]2Cl)(C[6]C[6]HH){1|C<4>,2|H<1>,4|P<4>}	H(C[6]C[6]O[6]H)	109.8340	0.021	2	109.8340	0.000	2	109.8340	0.000	2	109.8340	0.000	2	109.7947	0.005	3	109.4588	0.510	6
466	194	951	0:SP3_SP-NON_SP3	C[6]	O[6]	H	4:3:1:1:	4:4:6:	4:	C[6]-4:O[6]-3:H-1:H-1:	C[6]-4:C[6]-4:In-6:	C[6]-4:	C[6](C[6]N[6]HH)(O[6]C[6]In)(H)2	O[6](C[6]C[6]HH)2(InCl5)	H(C[6]C[6]O[6]H)	C[6](C[6]N[6]HH)(O[6]C[6]In)(H)2{1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)2(InCl5){1|N<4>,4|H<1>}	H(C[6]C[6]O[6]H)	109.7160	0.000	1	109.7160	0.000	1	109.7160	0.000	1	109.7160	0.000	1	109.7947	0.005	3	109.4588	0.510	6
466	206	206	6:SP3_SP1_SP1	C[3x6]	C[6,6]	C[6,6]	2:2:2:3:	4:4:	4:4:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[3x6]-4:	C[3x6](C[6,6]C[3x6])3(COO)	C[6,6](C[3x6]C[6,6]2C)2	C[6,6](C[3x6]C[6,6]2C)2	C[3x6](C[6,6]C[3x6])3(COO){3|C<2>,3|C<3>}	C[6,6](C[3x6]C[6,6]2C)2{2|C<4>}	C[6,6](C[3x6]C[6,6]2C)2{2|C<4>}	109.5540	0.200	3	109.5540	0.040	3	109.5540	0.040	3	109.5540	0.040	3	104.5292	54.715	18	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[3x6]	C[6,6]	C[6,6]	2:2:2:4:	4:2:	4:2:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C[3x6]-4:C[6,6]-2:	C[3x6]-4:C[6,6]-2:	C[3x6](C[6,6]C[6,6])3(CC3)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6])	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6])	C[3x6](C[6,6]C[6,6])3(CC3){1|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]){1|P<4>,2|C<2>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]){1|P<4>,2|C<2>}	92.5697	0.038	3	92.5697	0.001	3	92.5697	0.001	3	103.2064	62.920	14	104.5292	54.715	18	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[3x6]	C[6,6]	C[6,6]	2:2:2:4:	4:2:	4:2:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C[3x6]-4:O[6,6]-2:	C[3x6]-4:O[6,6]-2:	C[3x6](C[6,6]O[6,6])3(CCHH)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])	C[3x6](C[6,6]O[6,6])3(CCHH){1|P<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6]){1|Pd<4>,2|O<2>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6]){1|Pd<4>,2|O<2>}	108.8463	1.351	9	108.8463	1.824	9	108.8463	1.824	9	103.2064	62.920	14	104.5292	54.715	18	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[3x6]	C[6,6]	C[6,6]	2:2:2:4:	4:2:	4:2:	C[6,6]-2:C[6,6]-2:C[6,6]-2:P-4:	C[3x6]-4:C[6,6]-2:	C[3x6]-4:C[6,6]-2:	C[3x6](C[6,6]C[6,6])3(PO3)	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6])	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6])	C[3x6](C[6,6]C[6,6])3(PO3){1|C<4>}	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6]){1|C<4>,2|C<2>}	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6]){1|C<4>,2|C<2>}	93.7814	0.045	2	93.7814	0.002	2	93.7814	0.002	2	103.2064	62.920	14	104.5292	54.715	18	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[3x6]	C[6,6]	C[6,6]	4:2:2:4:	4:3:	4:3:	C[6,6]-4:C[6,6]-2:C[6,6]-2:P-4:	C[3x6]-4:C[3x6]-3:	C[3x6]-4:C[3x6]-3:	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6])2(PPdCC)	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2)	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6])2(PPdCC){3|C<2>}	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2){2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2){2|C<3>,2|H<1>}	107.9740	0.000	1	107.9740	0.000	1	107.9740	0.000	1	107.9740	0.000	1	104.5292	54.715	18	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[6]	C[6]	C[6]	2:2:1:1:	4:3:	4:2:	C[6]-2:C[6]-2:H-1:H-1:	C[6]-4:N[6]-3:	C[6]-4:N[6]-2:	C[6](C[6]N[6])2(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])	C[6](C[6]N[6])2(H)2{1|C<3>,1|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]H){1|C<1>,1|N<2>}	C[6](C[6]C[6]HH)(N[6]C[6]){1|C<1>,1|N<3>}	109.3660	0.000	1	109.3660	0.000	1	109.3660	0.000	1	109.3660	0.000	1	109.9345	0.646	2	105.0697	51.757	20
466	206	206	6:SP3_SP1_SP1	C[6]	C[6]	C[6]	2:2:2:2:	4:4:	2:4:	C[6]-2:C[6]-2:S-2:S-2:	C[5,3x6]-4:C[6]-4:	C[6]-2:C[6]-4:	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2	C[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6]SS)	C[6](C[6]C[5,3x6])(C[6]C[6]SS)	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2{1|C<4>,2|C<3>}	C[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6]SS){1|C<2>,6|C<3>}	C[6](C[6]C[5,3x6])(C[6]C[6]SS){1|C<4>,2|C<3>}	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	109.9345	0.646	2	105.0697	51.757	20
466	206	466	0:SP3_SP1_SP3	C[3x6]	C[6]	C[3x6]	4:4:4:2:	4:3:	4:4:4:1:	C[3x6]-4:C[3x6]-4:C[6]-4:C[6]-2:	C[3x6]-4:N[6]-3:	C[3x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[3x6](C[3x6]C[6,6]2H)2(C[6]C[6]HH)(C[6]N[6])	C[6](C[3x6]C[3x6]2C[6])(N[6]C[6a]C[6])	C[3x6](C[3x6]C[3x6]C[6]2)(C[6,6]C[3x6]HH)2(H)	C[3x6](C[3x6]C[6,6]2H)2(C[6]C[6]HH)(C[6]N[6]){10|H<1>,1|C<3>,3|C<4>}	C[6](C[3x6]C[3x6]2C[6])(N[6]C[6a]C[6]){2|C<3>,4|H<1>,7|C<4>}	C[3x6](C[3x6]C[3x6]C[6]2)(C[6,6]C[3x6]HH)2(H){1|N<3>,4|C<4>,5|H<1>}	107.3585	0.093	2	107.3585	0.009	2	107.3585	0.009	2	107.3585	0.009	2	107.3585	0.009	2	109.5840	6.631	4
466	206	466	0:SP3_SP1_SP3	C[6,6]	C[6]	C[6,6]	4:4:2:1:	4:3:	4:4:3:4:	C[6,6]-4:C[6,6]-4:C[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6,6]-4:C[6]-3:C-4:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]H)(CH3)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	109.5840	6.631	4
466	206	466	0:SP3_SP1_SP3	C[6,6]	C[6]	C[6]	4:4:2:3:	4:3:	4:3:2:1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C[6,6]-4:N[6]-3:	C[6,6]-4:C[6a]-3:O[6]-2:H-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)(N[6]C[6,6a]S)	C[6](C[6,6]C[6,6]C[6]C)(C[6a]C[6a]2)(O[6]C[5a,6])(H)	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)(N[6]C[6,6a]S){1|O<2>,2|H<1>,4|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>}	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	109.5840	6.631	4
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6,6]	C[6,6]	4:2:2:4:	4:3:	4:3:1:1:	C[6,6]-4:C[6,6]-2:C[6,6]-2:P-4:	C[3x6]-4:C[3x6]-3:	C[3x6]-4:C[3x6]-3:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6])2(PPdCC)	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2)	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2)(H)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6])2(PPdCC){3|C<2>}	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2){2|C<3>,2|H<1>}	C[6,6](C[3x6]C[6,6]2P)(C[3x6]C[6,6]2)(H)2{2|C<3>}	107.1565	2.461	2	107.1565	6.059	2	107.1565	6.059	2	107.1565	6.059	2	107.6275	3.386	6	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6,6]	C[6,6]	4:4:2:2:	4:3:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-2:O-2:	C[3x6]-4:C[6,6]-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(H)2	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC){1|C<4>,2|C<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H){2|C<2>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,2|C<2>}	109.4640	0.000	1	109.4640	0.000	1	109.4640	0.000	1	109.4640	0.000	1	107.6275	3.386	6	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6,6]	C[6,6]	4:4:2:2:	4:3:	4:4:2:2:	C[6,6]-4:C[6,6]-4:C[6,6]-2:O-2:	C[3x6]-4:C[6,6]-3:	C[3x6]-4:C[6,6]-4:C-2:C-2:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]CC)(CN)2	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC){1|C<4>,2|C<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H){2|C<2>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]CC)(CN)2{1|C<3>,1|C<4>,3|H<1>}	105.7070	0.000	1	105.7070	0.000	1	105.7070	0.000	1	105.7070	0.000	1	107.6275	3.386	6	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6,6]	C[6,6]	4:4:2:4:	3:4:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-2:C-4:	N[6,6]-3:C[3x6]-4:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH)	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH){1|C<3>,1|C<4>,4|H<1>}	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(H)2{1|H<1>,1|N<3>,3|C<4>}	106.9490	0.000	1	106.9490	0.000	1	106.9490	0.000	1	106.9490	0.000	1	107.6275	3.386	6	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6,6]	C[6,6]	4:4:2:4:	3:4:	4:4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-2:C-4:	N[6,6]-3:C[3x6]-4:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH)	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH){1|C<3>,1|C<4>,4|H<1>}	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C){2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	109.3320	0.000	1	109.3320	0.000	1	109.3320	0.000	1	109.3320	0.000	1	107.6275	3.386	6	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[3x6]	C[6]	C[6]	4:4:4:2:	4:3:	4:4:1:1:	C[3x6]-4:C[3x6]-4:C[6]-4:C[6]-2:	C[3x6]-4:N[6]-3:	C[3x6]-4:C[6]-4:H-1:H-1:	C[3x6](C[3x6]C[6,6]2H)2(C[6]C[6]HH)(C[6]N[6])	C[6](C[3x6]C[3x6]2C[6])(N[6]C[6a]C[6])	C[6](C[3x6]C[3x6]2C[6])(C[6]C[6]HH)(H)2	C[3x6](C[3x6]C[6,6]2H)2(C[6]C[6]HH)(C[6]N[6]){10|H<1>,1|C<3>,3|C<4>}	C[6](C[3x6]C[3x6]2C[6])(N[6]C[6a]C[6]){2|C<3>,4|H<1>,7|C<4>}	C[6](C[3x6]C[3x6]2C[6])(C[6]C[6]HH)(H)2{1|N<3>,2|H<1>,6|C<4>}	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6,6]	C[6]	C[6,6]	4:4:2:1:	4:3:	4:4:3:1:	C[6,6]-4:C[6,6]-4:C[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	111.4905	0.064	2	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6,6]	C[6]	C[6,6]	4:4:2:3:	4:3:	3:3:4:1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C[6,6]-4:N[6]-3:	C[5a,6]-3:C[6,6a]-3:C[6,6]-4:H-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)(N[6]C[6,6a]S)	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[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)(N[6]C[6,6a]S){1|O<2>,2|H<1>,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]2C)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,2|N<3>,3|C<3>}	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.4905	0.064	2	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6,6]	4:2:1:1:	3:4:	4:4:2:1:	C[6,6]-4:C[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6])(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH)	C[6,6](C[6,6]C[6,6a]C[5,6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6])(H)2{1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH){1|N<4>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[5,6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|H<1>,1|N<4>,1|O<1>,3|C<3>}	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	3:4:2:1:	4:4:	4:3:4:2:	C[6a]-3:C[6]-4:C[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:C-4:C-2:	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN)	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]C[6]H)(N[6]C[6]C)(CCHH)(CN){1|C<4>,2|C<3>,2|H<1>}	110.7240	0.000	1	110.7240	0.000	1	110.7240	0.000	1	110.7240	0.000	1	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:2:	4:2:1:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:S[6]-2:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(C[6]S[6])(H)2	C[6](C[6]C[6]HH)(S[6]C[6])	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(C[6]S[6])(H)2{1|C<3>}	C[6](C[6]C[6]HH)(S[6]C[6]){1|C<3>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>}	112.7820	0.000	1	112.7820	0.000	1	112.7820	0.000	1	112.7820	0.000	1	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(C[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,2|C<4>}	110.2130	0.000	1	110.2130	0.000	1	110.2130	0.000	1	110.2130	0.000	1	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)2(H)2	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|H<1>,1|N<3>}	113.6830	0.000	1	112.4267	1.302	3	112.7538	0.975	5	112.7538	0.975	5	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)2(H)2	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|H<1>,1|P<4>}	111.7985	0.487	2	112.4267	1.302	3	112.7538	0.975	5	112.7538	0.975	5	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	113.2445	0.702	2	113.2445	0.493	2	112.7538	0.975	5	112.7538	0.975	5	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:3:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:N[5]-3:H-1:	C[6](C[6]C[6]N[5]H)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)2(N[5]C[5]2)(H)	C[6](C[6]C[6]N[5]H)(C[6]C[6])(H)2{1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)2(N[5]C[5]2)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:P-4:H-1:	C[6](C[6]C[6]HP)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)2(PC[6]2Pt)(H)	C[6](C[6]C[6]HP)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]HH)2(PC[6]2Pt)(H){1|C<4>,2|H<1>}	110.4140	0.000	1	110.4140	0.000	1	111.2255	1.317	2	111.2255	1.317	2	112.1541	1.751	11	110.8668	6.229	21
466	206	466	6:SP3_SP1_SP3	C[6]	C[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:P-4:H-1:	C[6](C[6]C[6]HP)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)2(PC[6]2Rh)(H)	C[6](C[6]C[6]HP)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]HH)2(PC[6]2Rh)(H){1|C<4>,2|H<1>}	112.0370	0.000	1	112.0370	0.000	1	111.2255	1.317	2	111.2255	1.317	2	112.1541	1.751	11	110.8668	6.229	21
466	206	490	0:SP3_SP1_SP3	C[3x6]	C[6,6]	C	2:2:2:4:	4:2:	4:4:1:1:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C[3x6]-4:O[6,6]-2:	C[3x6]-4:C-4:H-1:H-1:	C[3x6](C[6,6]O[6,6])3(CCHH)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])	C(C[3x6]C[6,6]3)(CH3)(H)2	C[3x6](C[6,6]O[6,6])3(CCHH){1|P<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6]){1|Pd<4>,2|O<2>}	C(C[3x6]C[6,6]3)(CH3)(H)2	110.0486	1.850	9	110.0486	3.423	9	110.0486	3.423	9	110.0486	3.423	9	113.0468	37.393	13	113.2713	35.222	14
466	206	490	0:SP3_SP1_SP3	C[3x6]	C[6,6]	C	2:2:2:4:	4:2:	4:4:4:4:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-4:	C[3x6]-4:C[6,6]-2:	C[3x6]-4:C-4:C-4:C-4:	C[3x6](C[6,6]C[6,6])3(CC3)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6])	C(C[3x6]C[6,6]3)(CH3)3	C[3x6](C[6,6]C[6,6])3(CC3){1|C<4>}	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]){1|P<4>,2|C<2>}	C(C[3x6]C[6,6]3)(CH3)3	123.4260	0.024	3	123.4260	0.001	3	123.4260	0.001	3	123.4260	0.001	3	113.0468	37.393	13	113.2713	35.222	14
466	206	490	0:SP3_SP1_SP3	C[3x6]	C[6,6]	C	4:4:2:4:	3:4:	4:4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-2:C-4:	N[6,6]-3:C[3x6]-4:	C[3x6]-4:C-4:C-4:H-1:	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH)	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)	C(C[3x6]C[6,6]3)(CH3)2(H)	C[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(C[6,6]N[6,6])(CCCH){1|C<3>,1|C<4>,4|H<1>}	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C){2|C<3>,3|H<1>,4|C<4>}	C(C[3x6]C[6,6]3)(CH3)2(H)	108.8940	0.000	1	108.8940	0.000	1	108.8940	0.000	1	108.8940	0.000	1	113.0468	37.393	13	113.2713	35.222	14
466	206	490	0:SP3_SP1_SP3	C[6]	C[6]	C	3:2:4:1:	4:2:	4:3:2:1:	C[6]-3:C[6]-2:C-4:H-1:	C[6]-4:C[6]-2:	C[6]-4:C[6]-3:S-2:H-1:	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H)	C[6](C[6]C[6]CH)(C[6]C[6,6])	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H){1|C<2>,1|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6,6]){1|C<2>,1|C<3>,1|O<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	116.1890	0.000	1	116.1890	0.000	1	116.1890	0.000	1	116.1890	0.000	1	116.1890	0.000	1	113.2713	35.222	14
466	206	643	0:SP3_SP1_SP2	C[6]	C[6]	C[6a]	3:3:2:1:	4:3:	4:3:3:	N[6]-3:C[6a]-3:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)	C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H){1|N<2>,3|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N){1|C<4>,4|C<3>}	C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	110.5180	0.000	1	110.5180	0.000	1	110.5180	0.000	1	110.5180	0.000	1	110.2060	7.455	3	110.2060	7.455	3
466	206	643	0:SP3_SP1_SP2	C[6]	C[6]	C[6a]	3:3:3:2:	4:3:	3:3:4:	C[6a]-3:C[6]-3:C[6]-3:C[6]-2:	C[6]-4:C[6]-3:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6])	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6])	C[6a](C[6a]C[6a]H)2(C[6]C[6]3)	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6]){1|Se<2>,4|H<1>,6|C<3>}	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6]){1|C<2>,1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[6]C[6]3){3|H<1>,5|C<3>}	107.3330	0.000	1	107.3330	0.000	1	107.3330	0.000	1	107.3330	0.000	1	110.2060	7.455	3	110.2060	7.455	3
466	206	643	0:SP3_SP1_SP2	C[6]	C[6]	C[6a]	3:4:2:1:	4:4:	3:3:4:	C[6a]-3:C[6]-4:C[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]C[6]2H)	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]C[6]2H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	112.7670	0.000	1	112.7670	0.000	1	112.7670	0.000	1	112.7670	0.000	1	110.2060	7.455	3	110.2060	7.455	3
466	206	762	0:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:3:3:2:	4:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:C[6]-2:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:C[6]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6])	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6])	C[6](C[6]C[6a]C[6]2)(C[6]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6]){1|Se<2>,4|H<1>,6|C<3>}	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6]){1|C<2>,1|H<1>,6|C<3>}	C[6](C[6]C[6a]C[6]2)(C[6]C[6]H)2{1|C<2>,3|H<1>,4|C<3>}	108.1200	0.000	1	108.1200	0.000	1	108.1200	0.000	1	108.1200	0.000	1	108.1200	0.000	1	108.1200	0.000	1
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:2:1:1:	4:3:	4:3:1:	C[6]-3:C[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]H)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(H)	C[6](C[6]C[6]H)(C[6]C[6])(H)2{1|O<2>,2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(H){1|C<3>,1|O<2>}	120.8730	0.000	1	120.8730	0.000	1	120.8730	0.000	1	120.8730	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:2:2:1:	4:3:	4:3:2:	C[6]-3:C[6]-2:S-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:S-2:	C[6](C[6]C[6]S)(C[6]C[6])(SPd)(H)	C[6](C[6]C[6]HS)(C[6]C[6]O)	C[6](C[6]C[6]HS)(C[6]C[6]H)(SPd)	C[6](C[6]C[6]S)(C[6]C[6])(SPd)(H){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HS)(C[6]C[6]O){1|C<3>,1|O<2>,1|S<2>}	C[6](C[6]C[6]HS)(C[6]C[6]H)(SPd){1|C<3>,1|O<2>}	120.3760	0.000	1	120.3760	0.000	1	120.3760	0.000	1	120.3760	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:2:4:1:	4:2:	3:4:1:	C[6]-3:C[6]-2:C-4:H-1:	C[6]-4:C[6]-2:	C[6,6]-3:C[6]-4:O-1:	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H)	C[6](C[6]C[6]CH)(C[6]C[6,6])	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H){1|C<2>,1|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6,6]){1|C<2>,1|C<3>,1|O<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CH)(O){3|C<2>}	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:2:4:1:	4:3:	4:3:1:	C[6]-3:C[6]-2:P-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,1|H<1>}	121.1450	0.000	1	121.1450	0.000	1	121.1450	0.000	1	121.1450	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:3:3:2:	4:3:	4:3:1:	C[6a]-3:C[6]-3:C[6]-3:C[6]-2:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6])	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6])	C[6](C[6]C[6a]C[6]2)(C[6]C[6a]Se[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]2)(C[6]C[6]H)(C[6]C[6]){1|Se<2>,4|H<1>,6|C<3>}	C[6](C[6]C[6a]C[6]2)(C[6]Se[6]C[6]){1|C<2>,1|H<1>,6|C<3>}	C[6](C[6]C[6a]C[6]2)(C[6]C[6a]Se[6])(H){7|C<3>}	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:4:2:1:	4:2:	4:3:1:	C[6]-3:P-4:C[6]-2:H-1:	C[6]-4:C[6]-2:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6])	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H){1|C<3>,1|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<2>,1|H<1>}	120.0790	0.000	1	120.0790	0.000	1	120.0790	0.000	1	120.0790	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	3:4:2:1:	4:3:	4:3:1:	C[6]-3:P-4:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,1|H<1>}	119.7862	0.233	4	119.7862	0.054	4	119.7862	0.054	4	119.7862	0.054	4	118.7518	13.621	11	118.7518	13.621	11
466	206	762	6:SP3_SP1_SP2	C[6]	C[6]	C[6]	4:3:2:1:	4:3:	4:3:1:	P-4:C[6]-3:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:	C[6](PC[6a]2Rh)(C[6]C[6]H)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	C[6](C[6]C[6]HP)(C[6]C[6]H)(H)	C[6](PC[6a]2Rh)(C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H)(H){1|C<3>,1|H<1>}	121.5960	0.000	1	121.5960	0.000	1	121.5960	0.000	1	121.5960	0.000	1	118.7518	13.621	11	118.7518	13.621	11
466	206	856	6:SP3_SP1_SP2	C[6]	C[6]	N[6]	3:2:1:1:	4:2:	4:4:2:	N[6]-3:C[6]-2:C-1:C-1:	C[6]-4:C[6]-2:	C[6]-4:C[6]-4:O-2:	C[6](N[6]C[6]O)(C[6]C[6])(C)2	C[6](C[6]N[6]CC)(C[6]C[6])	N[6](C[6]C[6]CC)2(OC)	C[6](N[6]C[6]O)(C[6]C[6])(C)2{1|C<2>,2|C<1>}	C[6](C[6]N[6]CC)(C[6]C[6]){1|C<4>,1|O<2>}	N[6](C[6]C[6]CC)2(OC){1|C<2>}	106.1590	1.219	2	106.1590	1.486	2	106.1590	1.486	2	106.1590	1.486	2	109.6396	11.252	5	109.6396	11.252	5
466	206	856	6:SP3_SP1_SP2	C[6]	C[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	P[6,6]-4:C[6]-4:H-1:	C[6](N[6]P[6,6]H)(C[6]C[6])(H)2	C[6](C[6]N[6]HH)2	N[6](P[6,6]N[6]3)(C[6]C[6]HH)(H)	C[6](N[6]P[6,6]H)(C[6]C[6])(H)2{1|N<2>,2|H<1>,2|N<3>}	C[6](C[6]N[6]HH)2{1|P<4>,2|H<1>}	N[6](P[6,6]N[6]3)(C[6]C[6]HH)(H){1|C<4>,2|H<1>,2|P<4>}	112.3020	1.561	2	112.3020	2.438	2	112.3020	2.438	2	112.3020	2.438	2	109.6396	11.252	5	109.6396	11.252	5
466	206	856	6:SP3_SP1_SP2	C[6]	C[6]	N[6]	3:3:2:1:	4:3:	4:4:3:	N[6]-3:C[6a]-3:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H){1|N<2>,3|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N){1|C<4>,4|C<3>}	N[6](C[6]C[6a]C[6]H)2(C[6a]C[6a]2){2|H<1>,8|C<3>}	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	109.6396	11.252	5	109.6396	11.252	5
466	206	856	6:SP3_SP1_SP3	C[6,6]	C[6,6]	N[3x6]	3:2:1:1:	4:3:	4:4:4:	N[3x6]-3:C[6,6]-2:H-1:H-1:	C[6,6]-4:N[3x6]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6,6](N[3x6]C[6,6]2)(C[6,6]N[3x6])(H)2	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2)	N[3x6](C[6,6]C[6,6]HH)3	C[6,6](N[3x6]C[6,6]2)(C[6,6]N[3x6])(H)2{2|C<2>,4|H<1>}	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2){2|C<4>}	N[3x6](C[6,6]C[6,6]HH)3{1|N<3>}	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1
466	206	893	0:SP3_SP1_SP3	C[3x6]	C[6,6]	O	4:4:2:2:	4:3:	4:4:	C[6,6]-4:C[6,6]-4:C[6,6]-2:O-2:	C[3x6]-4:C[6,6]-3:	C[3x6]-4:C-4:	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC)	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H)	O(C[3x6]C[6,6]3)(CH3)	C[3x6](C[6,6]C[6,6]CC)(C[6,6]C[6,6]HH)(C[6,6]C[6,6])(OC){1|C<4>,2|C<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]H){2|C<2>,2|C<4>,3|H<1>}	O(C[3x6]C[6,6]3)(CH3)	114.4630	0.000	1	114.4630	0.000	1	114.4630	0.000	1	114.4630	0.000	1	114.4630	0.000	1	114.4630	0.000	1
466	206	899	0:SP3_SP-NON_SP1	C[6]	C[6]	C	3:2:1:1:	4:2:	4:	N[6]-3:C[6]-2:C-1:C-1:	C[6]-4:C[6]-2:	C[6]-4:	C[6](N[6]C[6]O)(C[6]C[6])(C)2	C[6](C[6]N[6]CC)(C[6]C[6])	C(C[6]C[6]N[6]C)	C[6](N[6]C[6]O)(C[6]C[6])(C)2{1|C<2>,2|C<1>}	C[6](C[6]N[6]CC)(C[6]C[6]){1|C<4>,1|O<2>}	C(C[6]C[6]N[6]C)	109.6100	1.995	4	109.6100	3.979	4	109.6100	3.979	4	109.6100	3.979	4	109.6100	3.979	4	109.6100	3.979	4
466	206	909	0:SP3_SP1_SP3	C[6]	C[6]	S	2:2:2:2:	2:4:	4:2:	C[6]-2:C[6]-2:S-2:S-2:	C[6]-2:C[6]-4:	C[6]-4:C-2:	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2	C[6](C[6]C[5,3x6])(C[6]C[6]SS)	S(C[6]C[6]2S)(CC)	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2{1|C<4>,2|C<3>}	C[6](C[6]C[5,3x6])(C[6]C[6]SS){1|C<4>,2|C<3>}	S(C[6]C[6]2S)(CC)	108.9110	4.029	2	108.9110	16.234	2	108.9110	16.234	2	108.9110	16.234	2	108.3417	24.637	4	108.3417	24.637	4
466	206	909	0:SP3_SP1_SP3	C[6]	C[6]	S	2:2:2:2:	4:4:	4:2:	C[6]-2:C[6]-2:S-2:S-2:	C[5,3x6]-4:C[6]-4:	C[6]-4:C-2:	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2	C[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6]SS)	S(C[6]C[6]2S)(CC)	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2{1|C<4>,2|C<3>}	C[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[6]C[6]SS){1|C<2>,6|C<3>}	S(C[6]C[6]2S)(CC)	107.7725	7.509	2	107.7725	56.382	2	107.7725	56.382	2	107.7725	56.382	2	108.3417	24.637	4	108.3417	24.637	4
466	206	930	0:SP3_SP1_SP2	C[3x6]	C[6,6]	C	2:2:2:3:	4:4:	4:1:1:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:O-1:O-1:	C[3x6](C[6,6]C[3x6])3(COO)	C[6,6](C[3x6]C[6,6]2C)2	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6])3(COO){3|C<2>,3|C<3>}	C[6,6](C[3x6]C[6,6]2C)2{2|C<4>}	C(C[3x6]C[6,6]3)(O)2	109.3833	1.172	3	109.3833	1.372	3	109.3833	1.372	3	109.3833	1.372	3	109.3833	1.372	3	109.5825	1.074	4
466	206	930	0:SP3_SP1_SP2	C[6,6]	C[6]	C	4:4:2:3:	4:3:	4:2:1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C[6,6]-4:N[6]-3:	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)(N[6]C[6,6a]S)	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)(N[6]C[6,6a]S){1|O<2>,2|H<1>,4|C<3>}	C(C[6,6]C[6,6]C[6]2)(OC)(O)	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	110.1800	0.000	1	109.5825	1.074	4
466	206	951	0:SP3_SP-NON_SP1	C[6,6]	C[6,6]	H	3:2:1:1:	4:3:	4:	N[3x6]-3:C[6,6]-2:H-1:H-1:	C[6,6]-4:N[3x6]-3:	C[6,6]-4:	C[6,6](N[3x6]C[6,6]2)(C[6,6]N[3x6])(H)2	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2)	H(C[6,6]C[6,6]N[3x6]H)	C[6,6](N[3x6]C[6,6]2)(C[6,6]N[3x6])(H)2{2|C<2>,4|H<1>}	C[6,6](C[6,6]N[3x6]HH)(N[3x6]C[6,6]2){2|C<4>}	H(C[6,6]C[6,6]N[3x6]H)	109.1200	0.028	2	109.1200	0.001	2	109.1200	0.001	2	109.1200	0.001	2	109.1200	0.001	2	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6,6]	C[6]	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6,6]-4:C[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H)	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C)	H(C[6,6]C[6,6]2C[6])	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2H)(C[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6,6]C[6,6]2H)(C[6]C[6]C){2|C<3>,2|H<1>,3|C<4>}	H(C[6,6]C[6,6]2C[6])	106.7940	0.000	1	106.7940	0.000	1	106.7940	0.000	1	106.7940	0.000	1	106.7940	0.000	1	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	2:2:1:1:	4:2:	4:	C[6]-2:C[6]-2:H-1:H-1:	C[6]-4:N[6]-2:	C[6]-4:	C[6](C[6]N[6])2(H)2	C[6](C[6]C[6]HH)(N[6]C[6])	H(C[6]C[6]2H)	C[6](C[6]N[6])2(H)2{1|C<3>,1|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]){1|C<1>,1|N<3>}	H(C[6]C[6]2H)	109.8140	0.013	2	109.8140	0.000	2	109.8140	0.000	2	109.8140	0.000	2	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	2:2:1:1:	4:3:	4:	C[6]-2:C[6]-2:H-1:H-1:	C[6]-4:N[6]-3:	C[6]-4:	C[6](C[6]N[6])2(H)2	C[6](C[6]C[6]HH)(N[6]C[6]H)	H(C[6]C[6]2H)	C[6](C[6]N[6])2(H)2{1|C<3>,1|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]H){1|C<1>,1|N<2>}	H(C[6]C[6]2H)	109.8145	0.053	2	109.8145	0.003	2	109.8145	0.003	2	109.8145	0.003	2	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:2:1:1:	4:3:	4:	C[6]-3:C[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]O)	H(C[6]C[6]2H)	C[6](C[6]C[6]H)(C[6]C[6])(H)2{1|O<2>,2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|H<1>,1|O<2>}	H(C[6]C[6]2H)	107.1265	0.005	2	107.1265	0.000	2	107.1265	0.000	2	107.1265	0.000	2	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:2:1:1:	4:4:	4:	N[6]-3:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](N[6]P[6,6]H)(C[6]C[6])(H)2	C[6](C[6]N[6]HH)2	H(C[6]C[6]N[6]H)	C[6](N[6]P[6,6]H)(C[6]C[6])(H)2{1|N<2>,2|H<1>,2|N<3>}	C[6](C[6]N[6]HH)2{1|P<4>,2|H<1>}	H(C[6]C[6]N[6]H)	110.0805	9.623	4	110.0805	92.599	4	110.0805	92.599	4	110.0805	92.599	4	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:2:2:1:	4:3:	4:	C[6]-3:C[6]-2:S-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]S)(C[6]C[6])(SPd)(H)	C[6](C[6]C[6]HS)(C[6]C[6]O)	H(C[6]C[6]2S)	C[6](C[6]C[6]S)(C[6]C[6])(SPd)(H){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HS)(C[6]C[6]O){1|C<3>,1|O<2>,1|S<2>}	H(C[6]C[6]2S)	119.8420	0.000	1	119.8420	0.000	1	119.8420	0.000	1	119.8420	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:2:4:1:	4:2:	4:	C[6]-3:C[6]-2:C-4:H-1:	C[6]-4:C[6]-2:	C[6]-4:	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H)	C[6](C[6]C[6]CH)(C[6]C[6,6])	H(C[6]C[6]2C)	C[6](C[6]C[6,6]O)(C[6]C[6])(CC[6]HS)(H){1|C<2>,1|C<3>}	C[6](C[6]C[6]CH)(C[6]C[6,6]){1|C<2>,1|C<3>,1|O<1>}	H(C[6]C[6]2C)	105.8990	0.000	1	105.8990	0.000	1	105.8990	0.000	1	105.8990	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:2:4:1:	4:3:	4:	C[6]-3:C[6]-2:P-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	H(C[6]C[6]2P)	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	H(C[6]C[6]2P)	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:3:2:1:	4:3:	4:	N[6]-3:C[6a]-3:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)	H(C[6]C[6a]C[6]N[6])	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6])(H){1|N<2>,3|H<1>,6|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N){1|C<4>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.0790	0.000	1	107.0790	0.000	1	107.0790	0.000	1	107.0790	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:4:2:1:	4:2:	4:	C[6]-3:P-4:C[6]-2:H-1:	C[6]-4:C[6]-2:	C[6]-4:	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6])	H(C[6]C[6]2P)	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H){1|C<3>,1|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]){1|C<3>,2|H<1>}	H(C[6]C[6]2P)	119.9210	0.000	1	119.9210	0.000	1	119.9210	0.000	1	119.9210	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:4:2:1:	4:3:	4:	C[6]-3:P-4:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	H(C[6]C[6]2P)	C[6](C[6]C[6]H)(PC[6]2Pd)(C[6]C[6])(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	H(C[6]C[6]2P)	120.0987	0.118	4	120.0987	0.014	4	120.0987	0.014	4	120.0987	0.014	4	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	3:4:2:1:	4:4:	4:	C[6a]-3:C[6]-4:C[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	H(C[6]C[6a]C[6]2)	C[6](C[6a]C[6a]2)(C[6]N[6]CC)(C[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]C[6a]C[6]2)	106.3130	0.000	1	106.3130	0.000	1	106.3130	0.000	1	106.3130	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	3:4:	4:	C[6,6]-4:C[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6])(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH)	H(C[6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6])(H)2{1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5])(C[6]C[6,6]HH){1|N<4>,1|O<2>,2|C<4>,4|H<1>}	H(C[6]C[6,6]C[6]H)	112.4070	8.473	2	112.4070	71.784	2	112.4070	71.784	2	112.4070	71.784	2	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:2:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:S[6]-2:	C[6]-4:	C[6](C[6]S[6]HH)(C[6]S[6])(H)2	C[6](C[6]C[6]HH)(S[6]C[6])	H(C[6]C[6]2H)	C[6](C[6]S[6]HH)(C[6]S[6])(H)2{1|C<3>}	C[6](C[6]C[6]HH)(S[6]C[6]){1|C<3>,1|S<2>,2|H<1>}	H(C[6]C[6]2H)	110.1945	7.548	2	110.1945	56.978	2	110.1945	56.978	2	110.1945	56.978	2	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	H(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	H(C[6]C[6]2H)	108.9795	0.152	4	109.0411	0.059	10	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	H(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>}	H(C[6]C[6]2H)	108.7040	0.011	2	109.0411	0.059	10	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	H(C[6]C[6]2H)	C[6](C[6]C[6]HH)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	H(C[6]C[6]2H)	109.2712	0.043	4	109.0411	0.059	10	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HP)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	H(C[6]C[6]2H)	C[6](C[6]C[6]HP)(C[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	H(C[6]C[6]2H)	109.3882	0.154	4	109.3882	0.024	4	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(C[6]C[6])(H)2	C[6](C[6]C[6]HH)2	H(C[6]C[6]2H)	C[6](C[6]C[6]N[5]H)(C[6]C[6])(H)2{1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>}	H(C[6]C[6]2H)	108.7180	0.023	2	108.7180	0.001	2	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:C[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(C[6]C[6])(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	H(C[6]C[6]2H)	C[6](C[6]N[6]HH)(C[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]C[6]2H)	109.6165	0.074	2	109.6165	0.006	2	109.1463	0.104	18	109.1463	0.104	18	111.1994	28.585	43	111.0133	27.267	46
466	206	951	0:SP3_SP-NON_SP1	C[6]	C[6]	H	4:3:2:1:	4:3:	4:	P-4:C[6]-3:C[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](PC[6a]2Rh)(C[6]C[6]H)(C[6]C[6])(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	H(C[6]C[6]2P)	C[6](PC[6a]2Rh)(C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	H(C[6]C[6]2P)	119.0550	0.000	1	119.0550	0.000	1	119.0550	0.000	1	119.0550	0.000	1	111.1994	28.585	43	111.0133	27.267	46
466	206	992	0:SP3_SP1_SP3	C[3x6]	C[6,6]	P	2:2:2:4:	4:2:	4:3:3:3:	C[6,6]-2:C[6,6]-2:C[6,6]-2:P-4:	C[3x6]-4:C[6,6]-2:	C[3x6]-4:O-3:O-3:O-3:	C[3x6](C[6,6]C[6,6])3(PO3)	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6])	P(C[3x6]C[6,6]3)(ONi2)3	C[3x6](C[6,6]C[6,6])3(PO3){1|C<4>}	C[6,6](C[3x6]C[6,6]2P)(C[6,6]C[3x6]){1|C<4>,2|C<2>}	P(C[3x6]C[6,6]3)(ONi2)3	122.5465	0.029	2	122.5465	0.001	2	122.5465	0.001	2	122.5465	0.001	2	122.5465	0.001	2	121.5303	3.098	3
466	206	992	0:SP3_SP1_SP3	C[6]	C[6]	P	3:2:4:1:	4:3:	3:3:3:4:	C[6]-3:C[6]-2:P-4:H-1:	C[6]-4:C[6]-3:	C[6a]-3:C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H)	C[6](C[6]C[6]HP)(C[6]C[6]H)	P(C[6a]C[6a]2)3(C[6]C[6]2H)	C[6](C[6]C[6]H)(C[6]C[6])(PC[6a]3)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]HP)(C[6]C[6]H){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(C[6]C[6]2H)	119.4980	0.000	1	119.4980	0.000	1	119.4980	0.000	1	119.4980	0.000	1	119.4980	0.000	1	121.5303	3.098	3
466	210	466	0:SP3_SP1_SP3	C[6]	Ge	C[6]	4:3:2:1:	4:3:	4:4:1:1:	C[6]-4:C[6]-3:Ge-2:H-1:	C[6]-4:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H)	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H){1|C<4>,3|H<1>}	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]HH)(H)2{1|Ge<2>,1|C<3>,2|H<1>}	107.0865	0.978	2	107.0865	0.956	2	107.0865	0.956	2	107.0865	0.956	2	106.7122	0.677	4	106.7122	0.677	4
466	210	466	0:SP3_SP1_SP3	C[6]	Ge	C[6]	4:4:2:1:	4:3:	4:4:1:1:	C[6]-4:C[6]-4:Ge-2:H-1:	C[6]-4:N-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(GeN)(H)	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(GeN)(H){1|C<4>,4|H<1>}	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>}	106.3380	0.717	2	106.3380	0.514	2	106.3380	0.514	2	106.3380	0.514	2	106.7122	0.677	4	106.7122	0.677	4
466	210	762	0:SP3_SP1_SP2	C[6]	Ge	C[6]	4:3:2:1:	4:3:	4:3:1:	C[6]-4:C[6]-3:Ge-2:H-1:	C[6]-4:N-3:	C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H)	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H){1|C<4>,3|H<1>}	Ge(C[6]C[6]2H)(NC[6a]Si)	C[6](C[6]C[6]GeH)(C[6]C[6]H)(H){1|Ge<2>,1|C<4>,3|H<1>}	108.6210	3.390	2	108.6210	11.491	2	108.6210	11.491	2	108.6210	11.491	2	108.6210	11.491	2	108.6210	11.491	2
466	210	951	0:SP3_SP-NON_SP1	C[6]	Ge	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6]-3:Ge-2:H-1:	C[6]-4:N-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H)	Ge(C[6]C[6]2H)(NC[6a]Si)	H(C[6]C[6]2Ge)	C[6](C[6]C[6]HH)(C[6]C[6]H)(GeN)(H){1|C<4>,3|H<1>}	Ge(C[6]C[6]2H)(NC[6a]Si)	H(C[6]C[6]2Ge)	110.1575	0.941	2	110.1575	0.886	2	110.1575	0.886	2	110.1575	0.886	2	110.5527	0.911	3	110.5527	0.911	3
466	210	951	0:SP3_SP-NON_SP1	C[6]	Ge	H	4:4:2:1:	4:3:	4:	C[6]-4:C[6]-4:Ge-2:H-1:	C[6]-4:N-3:	C[6]-4:	C[6](C[6]C[6]HH)2(GeN)(H)	Ge(C[6]C[6]2H)(NC[6a]Si)	H(C[6]C[6]2Ge)	C[6](C[6]C[6]HH)2(GeN)(H){1|C<4>,4|H<1>}	Ge(C[6]C[6]2H)(NC[6a]Si)	H(C[6]C[6]2Ge)	111.3430	0.000	1	111.3430	0.000	1	111.3430	0.000	1	111.3430	0.000	1	110.5527	0.911	3	110.5527	0.911	3
466	217	286	0:SP3_SP2_SP3	C[6]	N[6a]	S[6]	4:3:2:1:	4:3:3:	4:2:	C[5,6]-4:N[6a]-3:S[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:S[6]-2:	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H)	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	S[6](C[6]C[5,6]N[6a]H)(S[6]C[6])	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|O<2>,1|S<2>,3|H<1>}	S[6](C[6]C[5,6]N[6a]H)(S[6]C[6]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	108.6710	1.168	2	108.6710	1.365	2	108.6710	1.365	2	108.6710	1.365	2	108.6710	1.365	2	108.6710	1.365	2
466	217	466	0:SP3_SP2_SP3	C[3x6]	N[6a]	C[6,6]	3:4:4:4:	3:3:4:	4:4:1:1:	N[6a]-3:C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6a,6a]-3:B[6a]-3:C[3x6]-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](N[6a]C[6a,6a]B[6a])(C[6,6]C[3x6]HH)3	N[6a](C[6a,6a]C[6a,6a]C[6a])(B[6a]C[6a,6a]C[6a])(C[3x6]C[6,6]3)	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2	C[3x6](N[6a]C[6a,6a]B[6a])(C[6,6]C[3x6]HH)3{3|C<4>,3|H<1>,4|C<3>}	N[6a](C[6a,6a]C[6a,6a]C[6a])(B[6a]C[6a,6a]C[6a])(C[3x6]C[6,6]3){3|C<4>,6|C<3>,7|H<1>}	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2{1|B<3>,1|C<3>,2|C<4>,8|H<1>}	110.7983	1.673	3	110.7983	2.797	3	110.7025	2.974	6	110.7025	2.974	6	110.5651	5.692	9	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[3x6]	N[6a]	C[6,6]	3:4:4:4:	3:3:4:	4:4:1:1:	N[6a]-3:C[6,6]-4:C[6,6]-4:C[6,6]-4:	C[6a,6a]-3:B[6a]-3:C[3x6]-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](N[6a]C[6a,6a]B[6a])(C[6,6]C[3x6]HH)3	N[6a](C[6a,6a]C[6a,6a]C[6a])(B[6a]C[6a,6a]Cl)(C[3x6]C[6,6]3)	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2	C[3x6](N[6a]C[6a,6a]B[6a])(C[6,6]C[3x6]HH)3{1|Cl<1>,3|C<3>,3|C<4>,3|H<1>}	N[6a](C[6a,6a]C[6a,6a]C[6a])(B[6a]C[6a,6a]Cl)(C[3x6]C[6,6]3){3|C<4>,4|C<3>,7|H<1>}	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2{1|B<3>,1|C<3>,2|C<4>,8|H<1>}	110.6067	2.147	3	110.6067	4.610	3	110.7025	2.974	6	110.7025	2.974	6	110.5651	5.692	9	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[3x6]	N[6a]	C[6,6]	4:4:4:3:	3:4:3:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N[6a]-3:	C[6a]-3:C[3x6]-4:C[6a]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)3(N[6a]C[6a]2)	N[6a](C[6a]C[6a,6a]O)(C[3x6]C[6,6]3)(C[6a]N[6a]O)	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2	C[3x6](C[6,6]C[3x6]HH)3(N[6a]C[6a]2){1|C<3>,1|N<3>,2|O<1>,3|C<4>,3|H<1>}	N[6a](C[6a]C[6a,6a]O)(C[3x6]C[6,6]3)(C[6a]N[6a]O){2|C<3>,3|C<4>,7|H<1>}	C[6,6](C[3x6]C[6,6]2N[6a])(C[3x6]C[6,6]2H)(H)2{2|C<3>,2|C<4>,8|H<1>}	110.2903	3.894	3	110.2903	15.163	3	110.2903	15.163	3	110.2903	15.163	3	110.5651	5.692	9	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6,6]	N[6,6a]	C[6]	3:4:4:1:	4:3:3:	4:3:1:1:	N[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)	C[6](C[6,6]N[6,6a]C[6,6]H)(C[6]C[6]O)(H)2	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O){1|Br<1>,1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6](C[6,6]N[6,6a]C[6,6]H)(C[6]C[6]O)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	110.3900	0.000	1	110.3900	0.000	1	110.3900	0.000	1	110.3900	0.000	1	108.7030	5.692	2	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6,6]	N[6,6a]	C[6]	4:3:4:1:	4:3:3:	4:3:1:1:	C[5,6,6]-4:N[6,6a]-3:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O)	C[6](C[6,6]C[5,6,6]N[6,6a]H)(C[6]C[6]O)(H)2	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H){1|H<1>,2|C<3>,2|O<1>,3|C<4>}	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O){1|Si<4>,1|O<2>,3|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[5,6,6]N[6,6a]H)(C[6]C[6]O)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	107.0160	0.000	1	107.0160	0.000	1	107.0160	0.000	1	107.0160	0.000	1	108.7030	5.692	2	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6,6]	N[6a]	C[3x6]	4:2:3:1:	4:3:3:	4:4:2:1:	C[3x6]-4:O[6,6]-2:N[6a]-3:H-1:	C[6,6]-4:C[6a]-3:C[6a]-3:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H)	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[3x6](C[6,6]O[6,6]N[6a]H)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[3x6](C[6,6]O[6,6]N[6a]H)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	112.4497	1.332	6	112.4497	1.774	6	112.4497	1.774	6	112.4497	1.774	6	112.4497	1.774	6	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:3:4:1:	4:3:3:	4:4:2:1:	N[5a,6]-3:N[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H)	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[6](C[6]N[5a,6]N[6a]H)(C[6]N[6]HH)(OD)(H)	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H){1|N<3>,1|O<1>,2|C<3>,2|N<2>,4|H<1>}	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]N[6a]H)(C[6]N[6]HH)(OD)(H){1|D<1>,4|C<3>}	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:2:1:	4:3:2:	4:4:1:1:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:N[6a]-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a])	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a]){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	113.3210	0.000	1	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:2:1:	4:3:3:	4:3:1:1:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[6](C[6]N[6a]O[6]H)(N[6]C[6]H)(H)2	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6a]O[6]H)(N[6]C[6]H)(H)2{1|C<4>,2|C<3>,2|H<1>}	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:2:1:	4:3:3:	4:4:1:1:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	112.0490	0.000	1	112.0490	0.000	1	111.5178	1.487	5	111.5178	1.487	5	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:2:1:	4:3:3:	4:4:1:1:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,5|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	110.4350	0.000	1	111.3850	1.865	4	111.5178	1.487	5	111.5178	1.487	5	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:2:1:	4:3:3:	4:4:1:1:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]N[6a]O[6]H)(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	111.7017	1.482	3	111.3850	1.865	4	111.5178	1.487	5	111.5178	1.487	5	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:3:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:F-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H)	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HO)(F)(H)	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H){1|F<1>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HO)(F)(H){1|C<4>,2|H<1>,3|C<3>}	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]O)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6,6a]C[6a])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	N[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]O)(C[6]C[6]2H){1|B<4>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	112.1705	0.641	2	112.1705	0.411	2	112.1705	0.411	2	112.3241	1.632	21	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H){1|C<4>,3|C<3>,5|H<1>}	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H){2|C<4>,4|C<3>,5|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	111.0935	1.178	6	111.0935	1.389	6	111.7920	2.703	8	112.3241	1.632	21	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(C[6]C[6]2H){1|Br<1>,2|C<4>,4|H<1>,5|C<3>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	113.8875	0.515	2	113.8875	0.266	2	111.7920	2.703	8	112.3241	1.632	21	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H)	N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]O)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,4|H<1>}	N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]O)(C[6]C[6]2H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	112.9890	0.733	2	112.9890	0.537	2	112.7391	0.910	11	112.3241	1.632	21	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	112.6836	1.025	9	112.6836	1.051	9	112.7391	0.910	11	112.3241	1.632	21	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	3:4:4:3:	3:3:4:	4:4:1:1:	N[6a]-3:C[6]-4:C[6]-4:C-3:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2C)	C[6](C[6]N[6a]C[6]C)(C[6]C[6]HH)(H)2	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>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2C){2|C<4>,3|C<3>,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>}	110.1760	0.735	2	110.1760	0.541	2	110.1760	0.541	2	110.1760	0.541	2	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:3:1:	3:3:4:	4:4:1:1:	C[6]-4:C[6]-3:N[6a]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H)	C[6](C[5,6]C[5,5,6]C[5,6a]O)(C[6]N[6a]C[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,5,6]C[5,6a]O)(C[6]N[6a]C[6]H)(H)2{1|H<1>,1|O<1>,2|N<3>,4|C<3>}	113.5845	0.585	2	113.5845	0.342	2	113.5845	0.342	2	113.5845	0.342	2	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:3:4:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[5a]-3:C[6]-4:H-1:	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H)	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(N[5a]C[5a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	112.0470	0.000	1	112.0470	0.000	1	112.0470	0.000	1	112.0470	0.000	1	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:4:1:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	115.1230	0.000	1	115.1230	0.000	1	112.8646	1.340	10	112.8646	1.340	10	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:4:1:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	112.5499	0.933	8	112.5499	0.871	8	112.8646	1.340	10	112.8646	1.340	10	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:4:1:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	113.1240	0.000	1	113.1240	0.000	1	112.8646	1.340	10	112.8646	1.340	10	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:4:3:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:N[5]-3:H-1:	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(N[5]C[5]2)(H)	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(N[5]C[5]2)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.9521	3.471	9	112.5764	2.272	54	112.2016	3.387	71
466	217	466	0:SP3_SP2_SP3	C[6]	N[6a]	C[6]	4:3:4:1:	3:3:4:	4:4:3:1:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:N[6]-3:H-1:	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(N[6]C[6]2)(H)	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)(N[6]C[6]2)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	114.0024	1.985	8	114.0024	3.941	8	114.0024	3.941	8	113.9521	3.471	9	112.5764	2.272	54	112.2016	3.387	71
466	217	466	6:SP3_SP2_SP3	C[3x6]	N[6,6,6a]	C[6,6]	3:4:3:1:	3:4:3:	4:4:1:1:	N[6,6,6a]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6,6a]-3:C[3x6]-4:C[6a]-3:	C[5,6,6]-4:C[3x6]-4:H-1:H-1:	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H)	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5,5])(C[3x6]N[6,6,6a]C[6,6]H)(H)2	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H){1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O){1|C<4>,1|N<2>,1|O<1>,2|C<3>,3|H<1>}	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5,5])(C[3x6]N[6,6,6a]C[6,6]H)(H)2{1|N<2>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	106.1780	0.000	1	106.1780	0.000	1	106.1780	0.000	1	106.1780	0.000	1	106.1780	0.000	1	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6,6]	N[6,6a]	C[6,6]	3:4:4:1:	4:3:3:	4:3:2:4:	N[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)	C[6,6](C[6,6]N[6,6a]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O){1|Br<1>,1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6,6](C[6,6]N[6,6a]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3){3|C<3>,5|H<1>}	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6,6]	3:4:1:1:	3:4:3:	4:4:4:1:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(H){2|C<3>,3|C<4>,3|H<1>}	114.6350	0.000	1	114.9838	0.067	4	114.9838	0.067	4	114.6787	0.893	20	114.3084	2.509	22	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6,6]	3:4:1:1:	3:4:3:	4:4:4:1:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2{1|N<4>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]N[6,6]C[6]H)(C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(H){2|C<3>,3|C<4>,4|H<1>}	115.1000	0.141	3	114.9838	0.067	4	114.9838	0.067	4	114.6787	0.893	20	114.3084	2.509	22	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6,6]	3:4:1:1:	3:4:3:	4:4:4:1:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(C[6]N[6]HH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H)2{1|C<4>,1|N<4>,1|O<1>,2|C<3>,4|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6,6a]HH)(C[6]N[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	114.6025	1.042	16	114.6025	1.087	16	114.6025	1.087	16	114.6787	0.893	20	114.3084	2.509	22	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6,6]	3:4:3:1:	3:3:4:	4:4:4:3:	N[6,6a]-3:C[6,6]-4:C[6a]-3:H-1:	C[6,6a,6a]-3:C[6a,6a]-3:C[6]-4:	C[6]-4:C[6,6]-4:C[6]-4: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)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H)	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){1|O<2>,5|H<1>,7|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H){1|H<1>,1|N<2>,2|C<4>,7|C<3>}	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>}	108.9410	0.000	1	108.9410	0.000	1	108.9410	0.000	1	108.9410	0.000	1	114.3084	2.509	22	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6,6]	3:4:4:1:	3:4:3:	4:4:4:1:	N[6,6a]-3:C[6,6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H)	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O)	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6,6a]CH)(C[6]N[6]HH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]N[6,6a]CH)(C[6]N[6]HH)(H){1|H<1>,2|C<3>,2|C<4>}	112.2680	0.000	1	112.2680	0.000	1	112.2680	0.000	1	112.2680	0.000	1	114.3084	2.509	22	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:B[6a]-3:C[6]-4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[5a,6,6a]C[5a,6,6a]C[5a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	N[6,6a](C[5a,6,6a]C[5a,6,6a]C[5a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|N<3>,1|S<2>,2|H<1>,5|C<3>}	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	112.2750	0.414	2	112.2750	0.172	2	112.2750	0.172	2	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:B[6a]-3:C[6]-4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[6a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH)	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[6a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|N<3>,2|H<1>,6|C<3>}	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	111.0224	0.306	5	111.0224	0.094	5	111.0224	0.094	5	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]C)(C[6]C[6]HH)	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|C<4>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2{1|C<4>,4|C<3>}	109.9330	0.000	1	109.9330	0.000	1	111.5029	9.522	8	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH)	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2{1|H<1>,4|C<3>}	108.3900	0.000	1	111.7271	10.639	7	111.5029	9.522	8	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH)	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](N[6,6]C[6,6,6a]C[6])(C[6]N[6,6a]HH)(H)2{1|H<1>,4|C<3>}	112.2833	3.189	6	111.7271	10.639	7	111.5029	9.522	8	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|O<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2{1|N<3>,4|C<3>}	113.3450	0.000	1	113.3450	0.000	1	113.2833	2.174	3	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|O<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|N<3>,2|C<3>,4|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2{1|N<3>,4|C<3>}	111.7790	0.000	1	111.7790	0.000	1	113.2833	2.174	3	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]HH)(H)2{1|N<3>,4|C<3>}	114.7260	0.000	1	114.7260	0.000	1	113.2833	2.174	3	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2{1|N<2>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2{1|N<2>,1|O<1>,3|C<3>}	108.4155	1.239	6	108.4155	1.536	6	108.4155	1.536	6	110.9178	6.090	24	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(N[6]C[6]C)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|Br<1>,1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[6]N[6,6a]HH)(N[6]C[6]C)(H)2{1|O<1>,2|C<3>}	109.3320	0.000	1	109.3320	0.000	1	109.3320	0.000	1	109.3320	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6,6a]C[6,6a]N[6,6])(C[6a]N[6a]S)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]N[6,6]HH)(H)2	C[6](N[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|S<1>,2|H<1>,2|N<3>}	N[6,6a](C[6,6,6a]C[6,6a]N[6,6])(C[6a]N[6a]S)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6,6a]HH)(C[6]N[6,6]HH)(H)2{3|C<3>}	110.6370	0.000	1	110.6370	0.000	1	110.6370	0.000	1	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2{3|C<3>}	111.1380	0.797	3	111.1380	0.635	3	111.4558	0.540	5	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2{3|C<3>}	111.6760	0.000	1	111.9325	0.132	2	111.4558	0.540	5	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]HH)(H)2{3|C<3>}	112.1890	0.000	1	111.9325	0.132	2	111.4558	0.540	5	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6a]HH)(H)2{2|H<1>,4|C<3>}	113.5915	1.814	2	113.5915	3.290	2	112.8412	2.476	11	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>}	109.2980	0.000	1	109.2980	0.000	1	112.8412	2.476	11	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)2{1|H<1>,2|C<3>}	111.2840	0.000	1	111.2840	0.000	1	112.8412	2.476	11	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	113.4430	1.045	4	113.4430	1.091	4	112.8412	2.476	11	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	113.2387	0.289	3	113.2387	0.083	3	112.8412	2.476	11	112.3041	2.279	17	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:3:4:	4:4:2:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(OH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]O)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]C[6]HH)(OH)(H){2|C<3>,2|H<1>}	113.9170	0.000	1	113.9170	0.000	1	113.9170	0.000	1	113.9170	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:1:1:	3:4:2:	3:4:1:1:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:N[6a]-2:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(H)2	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(N[6a]C[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2	C[6](N[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(H)2{1|N<2>,3|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(N[6a]C[6a]){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2{1|H<1>,1|N<2>,3|C<3>}	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.3080	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:2:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-4:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H)	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO)	C[6](C[6]N[6,6a]HO)(C[6]O[6]CH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6,6a]HO)(C[6]O[6]CH)(H)2{2|C<3>}	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	109.0670	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:3:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(H)2	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>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>}	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:4:1:	3:3:4:	3:4:1:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H)	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]CH)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H){1|N<2>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|H<1>,3|C<3>}	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]N[6,6a]CH)(H)2{5|C<3>}	110.9620	0.000	1	110.9620	0.000	1	110.9620	0.000	1	110.9620	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:4:1:	3:3:4:	4:2:1:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(O[6]C[6,6a])(H)2	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H){1|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|O<2>,2|H<1>,4|C<3>}	C[6](C[6]N[6,6a]CH)(O[6]C[6,6a])(H)2{3|C<3>}	107.3819	1.068	12	107.3819	1.140	12	107.3819	1.140	12	107.3819	1.140	12	110.5207	6.605	60	111.4634	8.461	84
466	217	466	6:SP3_SP2_SP3	C[6]	N[6,6a]	C[6]	3:4:4:1:	3:3:4:	4:4:4:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]CH)(CCHH)(H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H){3|C<3>,3|H<1>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|H<1>,2|C<4>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6]N[6,6a]CH)(CCHH)(H){3|C<3>}	107.4820	0.000	1	107.4820	0.000	1	107.4820	0.000	1	107.4820	0.000	1	110.5207	6.605	60	111.4634	8.461	84
466	217	474	0:SP3_SP2_SP3	C[6]	N[6a]	C[5,6]	4:3:2:1:	4:3:3:	4:4:2:1:	C[5,6]-4:N[6a]-3:S[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H)	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6a]S[6]H)(O[5]C[5])(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|O<2>,1|S<2>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6a]S[6]H)(O[5]C[5])(H){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	109.7790	1.034	2	109.7790	1.069	2	109.7790	1.069	2	109.7790	1.069	2	109.7790	1.069	2	109.7790	1.069	2
466	217	474	6:SP3_SP2_SP3	C[6,6]	N[6,6a]	C[5,6,6]	4:3:4:1:	4:3:3:	4:4:2:4:	C[5,6,6]-4:N[6,6a]-3:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6]-4:C[6,6]-4:O[5]-2:C-4:	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O)	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6a]C[6]H)(O[5]C[5])(CH3)	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H){1|H<1>,2|C<3>,2|O<1>,3|C<4>}	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O){1|Si<4>,1|O<2>,3|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6a]C[6]H)(O[5]C[5])(CH3){1|Si<4>,3|C<3>,6|H<1>}	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6a]-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	111.3155	1.662	2	110.9055	1.186	4	110.9055	1.186	4	110.9055	1.186	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6a]-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	110.2500	0.000	1	110.9055	1.186	4	110.9055	1.186	4	110.9055	1.186	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6a]-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<4>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,2|O<1>}	C(C[6]N[6,6a]C[6]H)(C[6a]C[6a]2)(H)2	110.7410	0.000	1	110.9055	1.186	4	110.9055	1.186	4	110.9055	1.186	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	110.7980	1.407	2	111.8000	2.999	4	111.8000	2.999	4	111.8000	2.999	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	114.0270	0.000	1	111.8000	2.999	4	111.8000	2.999	4	111.8000	2.999	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:3:4:1:	3:3:4:	4:4:1:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	111.5770	0.000	1	111.8000	2.999	4	111.8000	2.999	4	111.8000	2.999	4	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:4:4:1:	3:3:4:	4:1:1:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(H)3	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H){3|C<3>,3|H<1>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|H<1>,2|C<4>,4|C<3>}	C(C[6]N[6,6a]C[6]H)(H)3	109.5730	0.000	1	109.5730	0.000	1	111.3439	1.411	13	111.3439	1.411	13	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:4:4:1:	3:3:4:	4:1:1:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(H)3	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H){1|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|O<2>,2|H<1>,4|C<3>}	C(C[6]N[6,6a]C[6]H)(H)3	111.4915	1.109	12	111.4915	1.230	12	111.3439	1.411	13	111.3439	1.411	13	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:4:4:1:	3:3:4:	4:3:1:1:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C-3:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H)	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H){1|N<2>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|H<1>,3|C<3>}	C(C[6]N[6,6a]C[6]H)(COO)(H)2	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	110.9492	3.450	23	110.9492	3.450	23
466	217	490	0:SP3_SP2_SP3	C[6]	N[6,6a]	C	3:4:4:1:	3:4:3:	4:2:1:1:	N[6,6a]-3:C[6,6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:O-2:H-1:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H)	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O)	C(C[6]N[6,6a]C[6,6]H)(OC)(H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	C(C[6]N[6,6a]C[6,6]H)(OC)(H)2	104.9590	0.000	1	104.9590	0.000	1	104.9590	0.000	1	104.9590	0.000	1	110.9492	3.450	23	110.9492	3.450	23
466	217	622	0:SP3_SP2_SP3	C[6,6]	N[6a]	O[6,6]	4:2:3:1:	4:3:3:	4:4:	C[3x6]-4:O[6,6]-2:N[6a]-3:H-1:	C[6,6]-4:C[6a]-3:C[6a]-3:	C[6,6]-4:C[3x6]-4:	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H)	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	O[6,6](C[6,6]C[3x6]N[6a]H)(C[3x6]C[6,6]2C)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[6,6](C[6,6]C[3x6]N[6a]H)(C[3x6]C[6,6]2C){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	107.8213	0.229	6	107.8213	0.052	6	107.8213	0.052	6	107.8213	0.052	6	107.8213	0.052	6	106.6332	1.585	13
466	217	622	0:SP3_SP2_SP3	C[6]	N[6a]	O[6]	3:4:2:1:	4:3:2:	4:4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:N[6a]-2:	C[6]-4:C[6]-4:	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a])	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a]){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	106.4100	0.000	1	106.4100	0.000	1	106.4100	0.000	1	106.4100	0.000	1	105.6147	0.505	7	106.6332	1.585	13
466	217	622	0:SP3_SP2_SP3	C[6]	N[6a]	O[6]	3:4:2:1:	4:3:3:	4:4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6,6]-4:C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	O[6](C[6,6]C[6]2O[6])(C[6]N[6a]C[6]H)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,4|H<1>}	O[6](C[6,6]C[6]2O[6])(C[6]N[6a]C[6]H){2|C<3>,3|C<4>,6|H<1>}	105.7670	0.000	1	105.7670	0.000	1	105.7670	0.000	1	105.4822	0.458	6	105.6147	0.505	7	106.6332	1.585	13
466	217	622	0:SP3_SP2_SP3	C[6]	N[6a]	O[6]	3:4:2:1:	4:3:3:	4:4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	104.9353	0.397	3	104.9353	0.158	3	105.4252	0.549	5	105.4822	0.458	6	105.6147	0.505	7	106.6332	1.585	13
466	217	622	0:SP3_SP2_SP3	C[6]	N[6a]	O[6]	3:4:2:1:	4:3:3:	4:4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,5|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	106.3590	0.000	1	106.3590	0.000	1	105.4252	0.549	5	105.4822	0.458	6	105.6147	0.505	7	106.6332	1.585	13
466	217	622	0:SP3_SP2_SP3	C[6]	N[6a]	O[6]	3:4:2:1:	4:3:3:	4:4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:C[6]-4:	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH)	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|N<3>,2|C<3>,4|H<1>}	105.9610	0.000	1	105.9610	0.000	1	105.4252	0.549	5	105.4822	0.458	6	105.6147	0.505	7	106.6332	1.585	13
466	217	643	0:SP3_SP2_SP2	C[6]	N[6,6a]	C[6a]	3:3:3:1:	3:4:3:	4:3:3:	N[6,6a]-3:C[6a]-3:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	C[6a](C[6]N[6,6a]C[6]H)(C[6a]C[6a]H)2	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	C[6a](C[6]N[6,6a]C[6]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	109.9800	0.000	1	109.9800	0.000	1	109.9800	0.000	1	110.0060	0.001	2	110.1913	0.104	3	110.1913	0.104	3
466	217	643	0:SP3_SP2_SP2	C[6]	N[6,6a]	C[6a]	3:3:3:1:	3:4:3:	4:3:3:	N[6,6a]-3:N[6]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O)	C[6a](C[6]N[6,6a]N[6]H)(C[6a]C[6a]H)2	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	C[6a](C[6]N[6,6a]N[6]H)(C[6a]C[6a]H)2{3|H<1>,4|C<3>}	110.0320	0.000	1	110.0320	0.000	1	110.0320	0.000	1	110.0060	0.001	2	110.1913	0.104	3	110.1913	0.104	3
466	217	643	0:SP3_SP2_SP2	C[6]	N[6,6a]	C[6a]	3:4:3:1:	3:3:4:	4:3:3:	N[6,6a]-3:C[6,6]-4:C[6a]-3:H-1:	C[6,6a,6a]-3:C[6a,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-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)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H)	C[6a](C[6]N[6,6a]C[6,6]H)(C[6a]C[6a]H)2	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>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H){1|H<1>,1|N<2>,2|C<4>,7|C<3>}	C[6a](C[6]N[6,6a]C[6,6]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.1913	0.104	3	110.1913	0.104	3
466	217	643	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6,6a]	3:3:2:1:	3:3:4:	3:4:3:	C[6,6a]-3:N[6,6a]-3:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]N[6,6a]HO)(C[6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO){1|O<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]N[6,6a]HO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1
466	217	762	0:SP3_SP2_SP2	C[6]	N[6a]	C[6]	3:4:3:1:	3:3:4:	4:3:1:	N[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-3:H-1:	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H)	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H)	C[6](C[6]N[6a]C[6]H)(C[6]C[6]H)(H)	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H){1|F<1>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]N[6a]C[6]H)(C[6]C[6]H)(H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	111.3730	0.000	1	111.3730	0.000	1	111.3730	0.000	1	111.3730	0.000	1	110.7913	0.518	3	110.7913	0.518	3
466	217	762	0:SP3_SP2_SP2	C[6]	N[6a]	C[6]	4:3:3:1:	3:3:4:	3:4:1:	C[6]-4:C[6]-3:N[6a]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	N[5,6]-3:C[6]-4:O-1:	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H)	C[6](N[5,6]C[5,5,6]C[5])(C[6]N[6a]C[6]H)(O)	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6](N[5,6]C[5,5,6]C[5])(C[6]N[6a]C[6]H)(O){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	110.5005	0.728	2	110.5005	0.529	2	110.5005	0.529	2	110.5005	0.529	2	110.7913	0.518	3	110.7913	0.518	3
466	217	762	6:SP3_SP2_SP2	C[3x6]	N[6,6,6a]	C[6,6]	3:4:3:1:	3:4:3:	4:2:1:	N[6,6,6a]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6,6a]-3:C[3x6]-4:C[6a]-3:	C[3x6]-4:N[6,6]-2:O-1:	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H)	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O)	C[6,6](C[3x6]N[6,6,6a]C[6,6]H)(N[6,6]C[3x6])(O)	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H){1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O){1|C<4>,1|N<2>,1|O<1>,2|C<3>,3|H<1>}	C[6,6](C[3x6]N[6,6,6a]C[6,6]H)(N[6,6]C[3x6])(O){1|C<4>,2|C<3>,3|H<1>}	107.2620	0.000	1	107.2620	0.000	1	107.2620	0.000	1	107.2620	0.000	1	107.2620	0.000	1	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:1:1:	3:3:4:	4:4:1:	N[6,6a]-3:C[6]-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH)	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]N[6,6a]HH)(C[6]N[6]HH)(H){1|H<1>,2|C<3>}	113.7030	0.000	1	113.7030	0.000	1	113.7030	0.000	1	113.7030	0.000	1	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:3:1:	3:4:3:	4:3:3:	N[6,6a]-3:C[6a]-3:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6]-3:C-3:	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO)	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O){1|C<4>,1|O<2>,2|C<3>}	110.9915	1.554	2	110.9288	0.880	4	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O){1|H<1>,1|N<3>,2|C<3>}	110.5410	0.000	1	110.9288	0.880	4	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,3|C<3>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O){3|C<3>}	111.1910	0.000	1	110.9288	0.880	4	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<4>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,2|O<1>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]C)(O){1|O<1>,2|C<3>}	113.7820	0.000	1	113.7820	0.000	1	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O){1|C<4>,1|O<2>,2|C<3>}	111.1850	0.641	2	111.4107	0.358	3	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	762	6:SP3_SP2_SP2	C[6]	N[6,6a]	C[6]	3:3:4:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:N[6]-3:O-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[6]N[6,6a]CH)(N[6]C[6]H)(O){1|H<1>,1|O<2>,2|C<3>}	111.8620	0.000	1	111.4107	0.358	3	111.4661	1.412	8	111.4661	1.412	8	111.6487	1.636	10	111.2499	3.222	11
466	217	813	0:SP3_SP2_SP2	C[6]	N[6a]	N[5a,6]	3:3:4:1:	4:3:3:	3:4:3:	N[5a,6]-3:N[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H)	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H)	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H){1|N<3>,1|O<1>,2|C<3>,2|N<2>,4|H<1>}	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|D<1>,1|H<1>,1|O<2>,3|C<3>}	110.4580	0.000	1	110.4580	0.000	1	110.4580	0.000	1	110.4580	0.000	1	110.4580	0.000	1	110.4580	0.000	1
466	217	856	6:SP3_SP2_SP2	C[6]	N[6,6a]	N[6]	3:3:3:1:	3:4:3:	3:4:1:	N[6,6a]-3:N[6]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6a]-3:C[6]-4:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a]H)(H)	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a]H)(H){1|H<1>,6|C<3>}	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1
466	217	893	0:SP3_SP2_SP3	C[6]	N[6,6a]	O	3:3:2:1:	3:3:4:	4:1:	C[6,6a]-3:N[6,6a]-3:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:H-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO)	O(C[6]C[6,6a]N[6,6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO){1|O<1>,4|C<3>}	O(C[6]C[6,6a]N[6,6a]H)(H)	106.3600	0.000	1	106.3600	0.000	1	106.3600	0.000	1	106.3600	0.000	1	107.5535	2.849	2	107.5535	2.849	2
466	217	893	0:SP3_SP2_SP3	C[6]	N[6,6a]	O	3:4:2:1:	3:3:4:	4:4:	N[6,6a]-3:C[6]-4:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H)	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO)	O(C[6]N[6,6a]C[6]H)(CCCH)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO){1|C<3>,2|C<4>,2|H<1>}	O(C[6]N[6,6a]C[6]H)(CCCH)	108.7470	0.000	1	108.7470	0.000	1	108.7470	0.000	1	108.7470	0.000	1	107.5535	2.849	2	107.5535	2.849	2
466	217	930	0:SP3_SP2_SP2	C[6]	N[6,6a]	C	3:4:3:1:	3:3:4:	4:3:1:	N[6,6a]-3:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C-3:H-1:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	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>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,4|H<1>}	C(C[6]N[6,6a]C[6]H)(CHH)(H)	109.9490	0.000	1	109.9490	0.000	1	109.9490	0.000	1	109.9490	0.000	1	109.9490	0.000	1	108.9170	2.130	2
466	217	930	0:SP3_SP2_SP2	C[6]	N[6a]	C	3:4:4:3:	3:3:4:	4:4:1:	N[6a]-3:C[6]-4:C[6]-4:C-3:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:C-4:O-1:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2C)	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>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2C){2|C<4>,3|C<3>,4|H<1>}	C(C[6]N[6a]C[6]2)(CH3)(O)	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	107.8850	0.000	1	108.9170	2.130	2
466	217	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6,6a]	H	3:4:3:1:	3:4:3:	4:	N[6,6,6a]-3:C[6,6]-4:C[6,6]-3:H-1:	C[6,6,6a]-3:C[3x6]-4:C[6a]-3:	C[3x6]-4:	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H)	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O)	H(C[3x6]N[6,6,6a]C[6,6]2)	C[3x6](N[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(H){1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[6,6,6a](C[6,6,6a]C[3x6]N[6a])(C[3x6]C[6,6]2H)(C[6a]C[6a,6a]O){1|C<4>,1|N<2>,1|O<1>,2|C<3>,3|H<1>}	H(C[3x6]N[6,6,6a]C[6,6]2)	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6,6]	N[6,6a]	H	3:4:4:1:	4:3:3:	4:	N[6,6a]-3:C[6,6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6]-4:	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)	H(C[6,6]N[6,6a]C[6,6]C[6])	C[6,6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O){1|Br<1>,1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[6,6]N[6,6a]C[6,6]C[6])	108.0310	0.000	1	108.0310	0.000	1	108.0310	0.000	1	108.0310	0.000	1	108.4950	0.431	2	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6,6]	N[6,6a]	H	4:3:4:1:	4:3:3:	4:	C[5,6,6]-4:N[6,6a]-3:C[6]-4:H-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O)	H(C[6,6]C[5,6,6]N[6,6a]C[6])	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H){1|H<1>,2|C<3>,2|O<1>,3|C<4>}	N[6,6a](C[6,6]C[5,6,6]C[6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a,6a]O){1|Si<4>,1|O<2>,3|C<3>,3|C<4>,3|H<1>}	H(C[6,6]C[5,6,6]N[6,6a]C[6])	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.4950	0.431	2	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6,6]	N[6a]	H	4:2:3:1:	4:3:3:	4:	C[3x6]-4:O[6,6]-2:N[6a]-3:H-1:	C[6,6]-4:C[6a]-3:C[6a]-3:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H)	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6,6]C[3x6]O[6,6]N[6a])	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	N[6a](C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[6,6]C[3x6]O[6,6]N[6a])	109.1230	0.355	6	109.1230	0.126	6	109.1230	0.126	6	109.1230	0.126	6	109.1230	0.126	6	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	108.8640	0.007	2	108.8640	0.000	2	108.8640	0.000	2	108.8640	0.000	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:2:1:	3:3:4:	4:	C[6,6a]-3:N[6,6a]-3:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO)	H(C[6]C[6,6a]N[6,6a]O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6a]C[6,6a]C[6a])(OH)(H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6,6a]HO){1|O<1>,4|C<3>}	H(C[6]C[6,6a]N[6,6a]O)	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:3:1:	3:4:3:	4:	N[6,6a]-3:C[6a]-3:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H)	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	H(C[6]N[6,6a]C[6a]C[6])	C[6](N[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	H(C[6]N[6,6a]C[6a]C[6])	107.8820	0.000	1	107.8820	0.000	1	107.8820	0.000	1	107.7645	0.028	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:3:1:	3:4:3:	4:	N[6,6a]-3:N[6]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H)	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O)	H(C[6]N[6,6a]C[6a]N[6])	C[6](N[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	H(C[6]N[6,6a]C[6a]N[6])	107.6470	0.000	1	107.6470	0.000	1	107.6470	0.000	1	107.7645	0.028	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	H(C[6]N[6,6a]C[6]C)	108.1780	0.952	2	107.8390	0.463	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	H(C[6]N[6,6a]C[6]C)	107.3950	0.000	1	107.8390	0.463	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[5]HH)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,3|C<3>}	H(C[6]N[6,6a]C[6]C)	107.6050	0.000	1	107.8390	0.463	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	H(C[6]N[6,6a]C[6]C)	107.3495	0.554	2	107.4325	0.111	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	H(C[6]N[6,6a]C[6]C)	107.5160	0.000	1	107.4325	0.111	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:3:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CC[6a]HH)(H){1|C<4>,1|N<2>,1|O<1>,2|C<3>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,2|O<1>}	H(C[6]N[6,6a]C[6]C)	107.5150	0.000	1	107.4325	0.111	4	107.6358	0.293	8	107.6358	0.293	8	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[5a,6,6a]-3:B[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[5a,6,6a]C[5a,6,6a]C[5a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[5a,6,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	N[6,6a](C[5a,6,6a]C[5a,6,6a]C[5a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|N<3>,1|S<2>,2|H<1>,5|C<3>}	H(C[6]N[6,6a]C[6]H)	109.1453	0.076	4	109.1453	0.006	4	109.1453	0.006	4	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6,6a]C[6,6a]N[6,6])(C[6a]N[6a]S)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|S<1>,2|H<1>,2|N<3>}	N[6,6a](C[6,6,6a]C[6,6a]N[6,6])(C[6a]N[6a]S)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	H(C[6]N[6,6a]C[6]H)	109.4855	0.025	2	109.4855	0.001	2	109.4855	0.001	2	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:B[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[6a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]B[6a])(C[6]N[6,6a]HH)(H)2{1|B<3>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[6a,6a])(B[6a]C[5a,6a]C[6a])(C[6]C[6]HH){1|N<3>,2|H<1>,6|C<3>}	H(C[6]N[6,6a]C[6]H)	109.4314	0.076	11	109.4314	0.006	11	109.4314	0.006	11	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	H(C[6]N[6,6a]C[6]H)	109.3668	0.169	6	109.3668	0.028	6	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	H(C[6]N[6,6a]C[6]H)	109.2420	0.024	2	109.1945	0.003	4	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]HH)(H)2{1|O<1>,2|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	109.1470	0.016	2	109.1945	0.003	4	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]C)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|C<4>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	109.7105	0.022	2	109.7105	0.000	2	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(C[6]N[6,6a]C[6]H)	109.9945	0.018	2	108.9789	1.367	13	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a,6a]C[6,6,6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	108.7943	1.182	11	108.9789	1.367	13	109.1650	0.744	25	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|O<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	108.9200	0.010	2	108.9200	0.000	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|O<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(C[6]C[6]HH){1|N<3>,2|C<3>,4|H<1>}	H(C[6]N[6,6a]C[6]H)	109.2780	0.018	2	109.2780	0.000	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2	N[6,6a](C[6,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|H<1>,4|C<3>}	N[6,6a](C[6,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	H(C[6]N[6,6a]C[6]H)	108.6113	0.046	3	108.6113	0.002	3	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,5|H<1>}	H(C[6]N[6,6a]C[6]H)	108.7727	0.342	3	108.7727	0.117	3	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	H(C[6]N[6,6a]C[6]H)	109.8365	0.030	2	109.8365	0.001	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(C[6]N[6,6a]C[6]H)	109.3615	0.021	2	109.3615	0.000	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(C[6]N[6,6a]C[6]H)	108.8498	0.275	6	108.8498	0.075	6	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|C<3>,2|C<4>,4|H<1>}	H(C[6]N[6,6a]C[6]H)	108.6608	0.270	6	108.6608	0.073	6	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]O)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	107.7545	0.868	2	107.7545	0.753	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]HH)(H)2{1|N<2>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]N[6,6a]C[6]H)	110.0240	0.278	11	110.0240	0.077	11	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH)	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]HH){1|Br<1>,1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[6]N[6,6a]C[6]H)	109.7925	0.026	2	109.7925	0.001	2	109.2040	0.499	41	109.2264	0.471	83	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:4:2:	4:	N[6,6a]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:N[6a]-2:	C[6]-4:	C[6](N[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(H)2	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(N[6a]C[6a])	H(C[6]N[6,6a]C[6]H)	C[6](N[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(H)2{1|N<2>,3|C<3>}	N[6,6a](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(N[6a]C[6a]){2|H<1>,4|C<3>}	H(C[6]N[6,6a]C[6]H)	109.5925	0.016	2	109.5925	0.000	2	109.5925	0.000	2	109.5925	0.000	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:4:3:	4:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	H(C[6]N[6,6a]C[6,6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6,6a]C[6,6]H)	108.6030	0.024	2	108.5310	0.005	8	108.3712	0.740	41	108.3712	0.740	41	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:4:3:	4:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	H(C[6]N[6,6a]C[6,6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)(H)2{1|N<4>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6,6a]C[6,6]H)	108.5070	0.067	6	108.5310	0.005	8	108.3712	0.740	41	108.3712	0.740	41	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:1:1:	3:4:3:	4:	N[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H)2	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O)	H(C[6]N[6,6a]C[6,6]H)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H)2{1|C<4>,1|N<4>,1|O<1>,2|C<3>,4|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6,6a]C[6,6]H)	108.3324	0.957	33	108.3324	0.916	33	108.3712	0.740	41	108.3712	0.740	41	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:2:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:O-2:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H)	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO)	H(C[6]N[6,6a]C[6]O)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	N[6,6a](C[6,6a]N[6a]O[6])(C[6a]C[6a]H)(C[6]C[6]HO){1|C<3>,2|C<4>,2|H<1>}	H(C[6]N[6,6a]C[6]O)	106.9840	0.000	1	106.9840	0.000	1	106.9840	0.000	1	106.9840	0.000	1	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:3:1:	3:3:4:	4:	N[6,6a]-3:C[6,6]-4:C[6a]-3:H-1:	C[6,6a,6a]-3:C[6a,6a]-3:C[6]-4:	C[6]-4:	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)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H)	H(C[6]N[6,6a]C[6,6]C[6a])	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>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(C[6]C[6,6]C[6a]H){1|H<1>,1|N<2>,2|C<4>,7|C<3>}	H(C[6]N[6,6a]C[6,6]C[6a])	106.2600	0.000	1	106.2600	0.000	1	106.2600	0.000	1	107.3075	2.195	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:3:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	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>}	N[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|C<3>,4|H<1>}	H(C[6]N[6,6a]C[6]C)	108.3550	0.000	1	108.3550	0.000	1	108.3550	0.000	1	107.3075	2.195	2	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CH3)(H){3|C<3>,3|H<1>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|H<1>,2|C<4>,4|C<3>}	H(C[6]N[6,6a]C[6]C)	102.8910	0.000	1	102.8910	0.000	1	108.0488	3.184	13	108.0237	2.948	14	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H)	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a,6a]C[6a])(C[6]O[6]HH)(CH3)(H){1|H<1>,3|C<3>}	N[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]C[6]CH){1|O<2>,2|H<1>,4|C<3>}	H(C[6]N[6,6a]C[6]C)	108.4787	0.924	12	108.4787	0.853	12	108.0488	3.184	13	108.0237	2.948	14	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:4:1:	3:3:4:	4:	N[6,6a]-3:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H)	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]HH)(CCHH)(H){1|N<2>,1|O<1>,3|C<3>}	N[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|N<3>,2|H<1>,3|C<3>}	H(C[6]N[6,6a]C[6]C)	107.6970	0.000	1	107.6970	0.000	1	107.6970	0.000	1	108.0237	2.948	14	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6,6a]	H	3:4:4:1:	3:4:3:	4:	N[6,6a]-3:C[6,6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H)	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O)	H(C[6]N[6,6a]C[6,6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[6,6a](C[6,6a]C[6,6]C[6a])(C[6]C[6,6]CH)(C[6a]C[6a]O){1|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6,6a]C[6,6]C)	108.4150	0.000	1	108.4150	0.000	1	108.4150	0.000	1	108.4150	0.000	1	108.7528	1.051	157	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:3:4:1:	4:3:3:	4:	N[5a,6]-3:N[6a]-3:C[6]-4:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H)	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]N[5a,6]N[6a]C[6])	C[6](N[5a,6]C[5a,6]C[5a])(N[6a]C[6a]2)(C[6]C[6]HO)(H){1|N<3>,1|O<1>,2|C<3>,2|N<2>,4|H<1>}	N[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(C[6]N[5a,6]N[6a]C[6])	106.2330	0.000	1	106.2330	0.000	1	106.2330	0.000	1	106.2330	0.000	1	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:2:1:	4:3:2:	4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:N[6a]-2:	C[6]-4:	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a])	H(C[6]N[6a]C[6]O[6])	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(N[6a]C[6a]){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	H(C[6]N[6a]C[6]O[6])	108.9820	0.000	1	108.9820	0.000	1	108.9820	0.000	1	108.9820	0.000	1	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:2:1:	4:3:3:	4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]N[6a]C[6]O[6])	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,4|H<1>}	H(C[6]N[6a]C[6]O[6])	109.0930	0.000	1	109.0930	0.000	1	109.4555	0.150	6	109.4555	0.150	6	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:2:1:	4:3:3:	4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]N[6a]C[6]O[6])	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,5|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	H(C[6]N[6a]C[6]O[6])	109.5120	0.000	1	109.5617	0.189	4	109.4555	0.150	6	109.4555	0.150	6	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:2:1:	4:3:3:	4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]N[6a]C[6]O[6])	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,4|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,3|H<1>}	H(C[6]N[6a]C[6]O[6])	109.5783	0.531	3	109.5617	0.189	4	109.4555	0.150	6	109.4555	0.150	6	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:2:1:	4:3:3:	4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]N[6a]C[6]O[6])	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,3|H<1>}	N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[6]N[6a]C[6]O[6])	109.3930	0.000	1	109.3930	0.000	1	109.4555	0.150	6	109.4555	0.150	6	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:3:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H)	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6a]2)(C[6]C[6]FH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[6]C[6]2H){1|F<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[6]N[6a]C[6]2)	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:4:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]O)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6,6a]C[6a])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	N[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]O)(C[6]C[6]2H){1|B<4>,2|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6a]C[6]2)	105.8880	0.000	1	105.8880	0.000	1	105.8880	0.000	1	106.2758	1.166	11	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:4:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H){1|C<4>,3|C<3>,5|H<1>}	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H){2|C<4>,4|C<3>,5|H<1>}	H(C[6]N[6a]C[6]2)	107.6853	0.268	3	107.6853	0.072	3	107.0360	1.734	4	106.2758	1.166	11	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:4:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a,6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H)	N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(C[6]C[6]2H){1|Br<1>,2|C<4>,4|H<1>,5|C<3>}	H(C[6]N[6a]C[6]2)	105.0880	0.000	1	105.0880	0.000	1	107.0360	1.734	4	106.2758	1.166	11	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:4:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H)	N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]O)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,4|H<1>}	N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]O)(C[6]C[6]2H){2|C<3>,3|C<4>,4|H<1>}	H(C[6]N[6a]C[6]2)	104.6130	0.000	1	104.6130	0.000	1	105.8337	0.565	6	106.2758	1.166	11	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	3:4:4:1:	3:3:4:	4:	N[6a]-3:C[6]-4:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>}	H(C[6]N[6a]C[6]2)	106.0778	0.509	5	106.0778	0.259	5	105.8337	0.565	6	106.2758	1.166	11	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	4:3:2:1:	4:3:3:	4:	C[5,6]-4:N[6a]-3:S[6]-2:H-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H)	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O)	H(C[6]C[5,6]N[6a]S[6])	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|O<2>,1|S<2>,3|H<1>}	H(C[6]C[5,6]N[6a]S[6])	108.8290	1.215	2	108.8290	1.476	2	108.8290	1.476	2	108.8290	1.476	2	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	4:3:3:1:	3:3:4:	4:	C[6]-4:C[6]-3:N[6a]-3:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](C[6]C[5,6]HH)(C[6]N[5,6]O)(N[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[6]N[6a]C[6]2)	107.4815	0.292	2	107.4815	0.085	2	107.4815	0.085	2	107.4815	0.085	2	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](C[6]C[6]N[5]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[6a]C[6]2)	106.1000	0.000	1	106.1000	0.000	1	106.6246	0.740	10	106.6246	0.740	10	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](C[6]C[6]N[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[6a]C[6]2)	106.6270	0.935	8	106.6270	0.875	8	106.6246	0.740	10	106.6246	0.740	10	107.2778	2.224	34	108.5371	1.670	200
466	217	951	0:SP3_SP-NON_SP2	C[6]	N[6a]	H	4:3:4:1:	3:3:4:	4:	C[6]-4:N[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H)	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H)	H(C[6]N[6a]C[6]2)	C[6](C[6]N[5a]C[6]H)(N[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[6a](C[6a]C[6a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[6]N[6a]C[6]2)	107.1300	0.000	1	107.1300	0.000	1	106.6246	0.740	10	106.6246	0.740	10	107.2778	2.224	34	108.5371	1.670	200
466	234	466	6:SP3_SP3_SP3	C[3x6]	N[3,6,6]	C[6,6]	4:4:4:4:	4:4:2:2:	4:4:1:1:	N[3,6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[3x6]-4:C[3x6]-4:O[3]-2:O[3]-2:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](N[3,6,6]C[3x6]O[3]2)(C[6,6]C[3x6]HH)2(CH3)	N[3,6,6](C[3x6]C[6,6]2C)2(O[3]O[3])2	C[6,6](C[3x6]N[3,6,6]C[6,6]C)2(H)2	C[3x6](N[3,6,6]C[3x6]O[3]2)(C[6,6]C[3x6]HH)2(CH3){1|N<4>,5|C<4>}	N[3,6,6](C[3x6]C[6,6]2C)2(O[3]O[3])2{2|C<4>,8|H<1>}	C[6,6](C[3x6]N[3,6,6]C[6,6]C)2(H)2{2|C<4>,4|H<1>,4|O<2>}	107.6400	0.592	4	107.6400	0.350	4	107.6400	0.350	4	107.6400	0.350	4	107.6400	0.350	4	108.0829	1.159	9
466	234	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	4:4:4:1:	4:4:2:4:	3:4:3:1:	C[6]-4:N[3,6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[6,6a]-3:C[6]-4:C[6a]-3:H-1:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[3,6]CH)(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[3,6]CH)(C[6a]C[6a]2)(H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	110.6430	0.000	1	110.6430	0.000	1	110.6430	0.000	1	110.6430	0.000	1	108.4372	1.702	5	108.0829	1.159	9
466	234	466	6:SP3_SP3_SP3	C[6]	N[3,6]	C[6]	4:4:4:4:	4:4:4:3:	4:4:1:1:	N[3,6]-4:C[6]-4:C-4:C-4:	C[3]-4:C[6]-4:C[6]-4:C[3]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](N[3,6]C[3]2C[6])(C[6]C[6]HH)(CH3)2	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C)	C[6](C[6]N[3,6]CC)(C[6]C[6]HH)(H)2	C[6](N[3,6]C[3]2C[6])(C[6]C[6]HH)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C){1|C<4>,4|H<1>}	C[6](C[6]N[3,6]CC)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	107.8858	0.493	4	107.8858	0.243	4	107.8858	0.243	4	107.8858	0.243	4	108.4372	1.702	5	108.0829	1.159	9
466	234	490	0:SP3_SP3_SP3	C[3x6]	N[3,6,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	N[3,6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C[3x6]-4:C[3x6]-4:O[3]-2:O[3]-2:	C[3x6]-4:H-1:H-1:H-1:	C[3x6](N[3,6,6]C[3x6]O[3]2)(C[6,6]C[3x6]HH)2(CH3)	N[3,6,6](C[3x6]C[6,6]2C)2(O[3]O[3])2	C(C[3x6]N[3,6,6]C[6,6]2)(H)3	C[3x6](N[3,6,6]C[3x6]O[3]2)(C[6,6]C[3x6]HH)2(CH3){1|N<4>,5|C<4>}	N[3,6,6](C[3x6]C[6,6]2C)2(O[3]O[3])2{2|C<4>,8|H<1>}	C(C[3x6]N[3,6,6]C[6,6]2)(H)3	109.8335	1.254	2	109.8335	1.572	2	109.8335	1.572	2	109.8335	1.572	2	109.8335	1.572	2	109.5284	0.998	11
466	234	490	0:SP3_SP3_SP3	C[6]	N[3,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[6]-4:N[3,6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3)	C(C[6]N[3,6]C[6]H)(H)3	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3){1|H<1>,3|C<3>}	C(C[6]N[3,6]C[6]H)(H)3	107.2380	0.000	1	107.2380	0.000	1	107.2380	0.000	1	107.2380	0.000	1	109.4606	1.022	9	109.5284	0.998	11
466	234	490	0:SP3_SP3_SP3	C[6]	N[3,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	N[3,6]-4:C[6]-4:C-4:C-4:	C[3]-4:C[6]-4:C[6]-4:C[3]-3:	C[6]-4:H-1:H-1:H-1:	C[6](N[3,6]C[3]2C[6])(C[6]C[6]HH)(CH3)2	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C)	C(C[6]N[3,6]C[6]C)(H)3	C[6](N[3,6]C[3]2C[6])(C[6]C[6]HH)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C){1|C<4>,4|H<1>}	C(C[6]N[3,6]C[6]C)(H)3	109.7384	0.612	8	109.7384	0.374	8	109.7384	0.374	8	109.7384	0.374	8	109.4606	1.022	9	109.5284	0.998	11
466	234	951	0:SP3_SP-NON_SP3	C[6]	N[3,6]	H	4:4:4:1:	4:4:2:4:	4:	C[6]-4:N[3,6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3)	H(C[6]N[3,6]C[6]C)	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3]C)(CH3)(H){1|H<1>,4|C<3>}	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(CH3){1|H<1>,3|C<3>}	H(C[6]N[3,6]C[6]C)	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1
466	238	486	0:SP3_SP3_SPD7	C[6]	C[3x3,4]	C[3,6]	7:4:4:1:	6:4:5:3:4:4:2:	4:4:2:1:	C[3x3,4]-7:C[3,6]-4:C[3,6]-4:H-1:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H)	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H){1|C<5>,2|H<2>,4|C<4>,8|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<2>,1|C<3>,1|C<5>,1|C<6>,1|O<2>,2|H<1>,4|C<4>}	111.9540	0.000	1	111.9540	0.000	1	111.9540	0.000	1	111.9540	0.000	1	113.1360	2.794	2	113.1360	2.794	2
466	238	486	0:SP3_SP3_SPD7	C[6]	C[3x3,4]	C[3,6]	7:4:4:1:	6:4:5:3:4:4:2:	4:4:4:2:	C[3x3,4]-7:C[3,6]-4:C[3,6]-4:H-1:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[6]-4:C[3]-4:C[6]-4:O[3]-2:	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H)	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3]O[3]CC)(C[6]C[6]HH)(O[3]C[3])	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H){1|C<5>,2|H<2>,4|C<4>,8|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3]O[3]CC)(C[6]C[6]HH)(O[3]C[3]){1|C<2>,1|C<3>,1|C<5>,1|C<6>,1|O<2>,3|C<4>,3|H<1>}	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	113.1360	2.794	2	113.1360	2.794	2
466	238	951	0:SP3_SP-NON_SPD7	C[6]	C[3x3,4]	H	7:4:4:1:	6:4:5:3:4:4:2:	4:	C[3x3,4]-7:C[3,6]-4:C[3,6]-4:H-1:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[6]-4:	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H)	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	H(C[6]C[3x3,4]C[3,6]2)	C[6](C[3x3,4]C[3,3]2C[3x3]2C[4]2)(C[3,6]C[3]C[6]O[3])(C[3,6]C[3,6]O[3]H)(H){1|C<5>,2|H<2>,4|C<4>,8|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	H(C[6]C[3x3,4]C[3,6]2)	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1	104.3550	0.000	1
466	246	466	0:SP3_SP3_SP3	C[3x6]	P[5]	C[6,6]	4:4:4:3:	4:4:3:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:P[5]-3:	C[3x6]-4:C[5]-4:P[5]-3:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)3(P[5]C[5]P[5])	P[5](C[3x6]C[6,6]3)(C[5]C[5,5]CH)(P[5]C[5,5]C)	C[6,6](C[3x6]C[6,6]2P[5])(C[3x6]C[6,6]2H)(H)2	C[3x6](C[6,6]C[3x6]HH)3(P[5]C[5]P[5]){4|H<1>,7|C<4>}	P[5](C[3x6]C[6,6]3)(C[5]C[5,5]CH)(P[5]C[5,5]C){1|Fe<10>,5|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2P[5])(C[3x6]C[6,6]2H)(H)2{1|P<3>,3|C<4>,8|H<1>}	110.0640	6.413	3	110.0640	41.124	3	110.0640	41.124	3	110.0640	41.124	3	110.3098	45.682	6	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[3x6]	P[5]	C[6,6]	4:4:4:3:	4:4:4:	4:4:1:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:P[5]-3:	C[3x6]-4:C[5]-4:C[5]-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)3(P[5]C[5]2)	P[5](C[3x6]C[6,6]3)(C[5]C[5]Si2)2	C[6,6](C[3x6]C[6,6]2P[5])(C[3x6]C[6,6]2H)(H)2	C[3x6](C[6,6]C[3x6]HH)3(P[5]C[5]2){4|Si<4>,3|H<1>,5|C<4>}	P[5](C[3x6]C[6,6]3)(C[5]C[5]Si2)2{10|H<1>,3|C<4>}	C[6,6](C[3x6]C[6,6]2P[5])(C[3x6]C[6,6]2H)(H)2{4|C<4>,8|H<1>}	110.5557	8.538	3	110.5557	72.901	3	110.5557	72.901	3	110.5557	72.901	3	110.3098	45.682	6	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	3:4:4:1:	3:3:4:	4:4:1:1:	P[5]-3:C[6]-4:C[6]-4:H-1:	P[5]-3:As[5]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H)	P[5](P[5]C[6]P[5])(As[5]P[5]Li)(C[6]C[6]2H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H){1|Li<4>,2|C<4>,2|P<3>,4|H<1>}	P[5](P[5]C[6]P[5])(As[5]P[5]Li)(C[6]C[6]2H){5|H<1>,6|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|As<3>,1|C<4>,1|P<3>,4|H<1>}	110.1290	0.882	4	110.1290	0.778	4	110.1290	0.778	4	110.1290	0.778	4	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	3:4:4:1:	3:4:2:	4:4:1:1:	P[5]-3:C[6]-4:C[6]-4:H-1:	P[5]-3:C[6]-4:As[5]-2:	C[6]-4:C[6]-4:H-1:H-1:	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(As[5]P[5])	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H){2|C<4>,2|P<3>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(As[5]P[5]){5|H<1>,6|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|As<2>,1|C<4>,1|P<3>,4|H<1>}	109.9412	0.703	4	109.9412	0.494	4	109.9412	0.494	4	109.9412	0.494	4	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	3:3:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|As<2>,1|P<3>,3|C<4>,4|H<1>}	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H){6|H<1>,7|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|P<3>,4|H<1>}	110.5375	2.307	4	110.3484	4.932	8	110.7550	9.559	16	110.7550	9.559	16	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	3:3:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|As<3>,1|P<3>,3|C<4>,4|H<1>}	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H){1|Li<4>,6|H<1>,7|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|P<3>,4|H<1>}	110.1593	2.468	4	110.3484	4.932	8	110.7550	9.559	16	110.7550	9.559	16	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	3:3:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])2(C[6]C[6]2H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,3|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])2(C[6]C[6]2H){6|H<1>,9|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|P<3>,4|H<1>}	111.1616	3.895	8	111.1616	15.174	8	110.7550	9.559	16	110.7550	9.559	16	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	3:4:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:C[6]-4:P[5]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,7|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,1|P<3>,1|P<4>,4|H<1>}	111.8850	8.226	2	109.6244	9.146	10	109.6244	9.146	10	109.6244	9.146	10	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	3:4:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:C[6]-4:P[5]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){2|P<3>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,6|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,1|P<3>,1|P<4>,4|H<1>}	109.0593	0.516	8	109.6244	9.146	10	109.6244	9.146	10	109.6244	9.146	10	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	4:3:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-4:P[5]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5]C)(P[5]C[6]P[5])(C[6]C[6]2H)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5]C)(P[5]C[6]P[5])(C[6]C[6]2H){6|H<1>,9|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,1|P<3>,1|P<4>,4|H<1>}	111.5525	9.933	2	111.5525	98.659	2	111.5525	98.659	2	111.5525	98.659	2	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	4:4:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	C[6]-4:P[5]-4:P[5]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](C[6]C[6]2H)(P[5]C[5]CC)2	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){4|H<1>,7|C<4>}	P[5](C[6]C[6]2H)(P[5]C[5]CC)2{2|C<4>,8|H<1>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|P<4>,4|H<1>}	107.5680	0.972	2	107.5680	0.944	2	107.5680	0.944	2	106.7647	2.360	4	109.9692	10.065	40	110.0137	13.812	46
466	246	466	0:SP3_SP3_SP3	C[6]	P[5]	C[6]	4:4:3:1:	4:4:4:	4:4:1:1:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-4:C[6]-4:P[5]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5]C)(C[6]C[6]2H)(P[5]P[5]CC)	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){2|P<3>,4|H<1>,5|C<4>}	P[5](P[5]C[6]P[5]C)(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,6|C<4>}	C[6](C[6]C[6]P[5]H)(C[6]C[6]HH)(H)2{1|C<4>,2|P<4>,4|H<1>}	105.9615	1.886	2	105.9615	3.556	2	105.9615	3.556	2	106.7647	2.360	4	109.9692	10.065	40	110.0137	13.812	46
466	246	762	6:SP3_SP2_SP3	C[6]	P[5,6]	C[6]	3:3:1:1:	3:3:4:	4:3:4:	P[5,6]-3:C[6]-3:H-1:H-1:	P[5,6]-3:N[5]-3:C[6]-4:	C[6]-4:C[6]-3:C-4:	C[6](P[5,6]P[5,6]N[5])(C[6]C[6]C)(H)2	P[5,6](P[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6]C[6]HH)	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	C[6](P[5,6]P[5,6]N[5])(C[6]C[6]C)(H)2{2|C<4>,3|C<3>}	P[5,6](P[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|N<3>,1|P<3>,2|H<1>}	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	113.4130	3.461	3	113.4130	3.461	3
466	246	762	6:SP3_SP2_SP3	C[6]	P[5,6]	C[6]	3:3:1:1:	3:4:3:	4:3:4:	P[5,6]-3:C[6]-3:H-1:H-1:	P[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:C[6]-3:C-4:	C[6](P[5,6]P[5,6]C[5])(C[6]C[6]C)(H)2	P[5,6](P[5,6]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]O)	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	C[6](P[5,6]P[5,6]C[5])(C[6]C[6]C)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	P[5,6](P[5,6]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|P<3>,2|H<1>}	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	113.4130	3.461	3	113.4130	3.461	3
466	246	762	6:SP3_SP2_SP3	C[6]	P[5,6]	C[6]	3:3:1:1:	4:4:3:	4:3:4:	P[5,6]-3:C[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:C[6]-3:C-4:	C[6](P[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C)	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3)	C[6](P[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2{2|C<4>,4|C<3>}	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C){2|H<1>,3|C<3>,3|C<4>}	C[6](C[6]P[5,6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|C<4>,2|H<1>}	112.5140	0.000	1	112.5140	0.000	1	112.5140	0.000	1	112.5140	0.000	1	113.4130	3.461	3	113.4130	3.461	3
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5,6]	H	3:3:1:1:	3:3:4:	4:	P[5,6]-3:C[6]-3:H-1:H-1:	P[5,6]-3:N[5]-3:C[6]-4:	C[6]-4:	C[6](P[5,6]P[5,6]N[5])(C[6]C[6]C)(H)2	P[5,6](P[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6]C[6]HH)	H(C[6]P[5,6]C[6]H)	C[6](P[5,6]P[5,6]N[5])(C[6]C[6]C)(H)2{2|C<4>,3|C<3>}	P[5,6](P[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(C[6]P[5,6]C[6]H)	104.7265	3.021	2	104.7265	9.129	2	104.7265	9.129	2	104.7265	9.129	2	106.2337	6.805	6	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5,6]	H	3:3:1:1:	3:4:3:	4:	P[5,6]-3:C[6]-3:H-1:H-1:	P[5,6]-3:C[6]-4:C[5]-3:	C[6]-4:	C[6](P[5,6]P[5,6]C[5])(C[6]C[6]C)(H)2	P[5,6](P[5,6]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]O)	H(C[6]P[5,6]C[6]H)	C[6](P[5,6]P[5,6]C[5])(C[6]C[6]C)(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	P[5,6](P[5,6]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,2|H<1>,3|C<3>}	H(C[6]P[5,6]C[6]H)	104.8620	0.098	2	104.8620	0.010	2	104.8620	0.010	2	104.8620	0.010	2	106.2337	6.805	6	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5,6]	H	3:3:1:1:	4:4:3:	4:	P[5,6]-3:C[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6]-4:	C[6](P[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C)	H(C[6]P[5,6]C[6]H)	C[6](P[5,6]C[5,6]C[5])(C[6]C[6]C)(H)2{2|C<4>,4|C<3>}	P[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C){2|H<1>,3|C<3>,3|C<4>}	H(C[6]P[5,6]C[6]H)	109.1125	0.060	2	109.1125	0.004	2	109.1125	0.004	2	109.1125	0.004	2	106.2337	6.805	6	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	3:4:4:1:	3:3:4:	4:	P[5]-3:C[6]-4:C[6]-4:H-1:	P[5]-3:As[5]-3:C[6]-4:	C[6]-4:	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H)	P[5](P[5]C[6]P[5])(As[5]P[5]Li)(C[6]C[6]2H)	H(C[6]C[6]2P[5])	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H){1|Li<4>,2|C<4>,2|P<3>,4|H<1>}	P[5](P[5]C[6]P[5])(As[5]P[5]Li)(C[6]C[6]2H){5|H<1>,6|C<4>}	H(C[6]C[6]2P[5])	108.9545	0.197	2	108.9545	0.039	2	108.9545	0.039	2	108.9545	0.039	2	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	3:4:4:1:	3:4:2:	4:	P[5]-3:C[6]-4:C[6]-4:H-1:	P[5]-3:C[6]-4:As[5]-2:	C[6]-4:	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(As[5]P[5])	H(C[6]C[6]2P[5])	C[6](P[5]As[5]P[5])(C[6]C[6]HH)2(H){2|C<4>,2|P<3>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(As[5]P[5]){5|H<1>,6|C<4>}	H(C[6]C[6]2P[5])	109.2705	0.086	2	109.2705	0.007	2	109.2705	0.007	2	109.2705	0.007	2	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	3:3:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|As<2>,1|P<3>,3|C<4>,4|H<1>}	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H){6|H<1>,7|C<4>}	H(C[6]C[6]2P[5])	108.6270	0.450	2	108.7030	0.075	4	108.3556	1.775	8	108.3556	1.775	8	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	3:3:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|As<3>,1|P<3>,3|C<4>,4|H<1>}	P[5](P[5]As[5]C[6])(P[5]C[6]P[5])(C[6]C[6]2H){1|Li<4>,6|H<1>,7|C<4>}	H(C[6]C[6]2P[5])	108.7790	0.007	2	108.7030	0.075	4	108.3556	1.775	8	108.3556	1.775	8	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	3:3:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:P[5]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])2(C[6]C[6]2H)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,3|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])2(C[6]C[6]2H){6|H<1>,9|C<4>}	H(C[6]C[6]2P[5])	108.0083	1.935	4	108.0083	3.745	4	108.3556	1.775	8	108.3556	1.775	8	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	3:4:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:C[6]-4:P[5]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,7|C<4>}	H(C[6]C[6]2P[5])	107.0040	0.000	1	109.1088	2.090	4	109.1088	2.090	4	109.1088	2.090	4	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	3:4:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-3:C[6]-4:P[5]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){2|P<3>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5])(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,6|C<4>}	H(C[6]C[6]2P[5])	109.8103	0.426	3	109.1088	2.090	4	109.1088	2.090	4	109.1088	2.090	4	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-4:P[5]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5]C)(P[5]C[6]P[5])(C[6]C[6]2H)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){1|P<3>,1|P<4>,4|C<4>,4|H<1>}	P[5](P[5]C[6]P[5]C)(P[5]C[6]P[5])(C[6]C[6]2H){6|H<1>,9|C<4>}	H(C[6]C[6]2P[5])	107.1850	0.000	1	107.1850	0.000	1	107.1850	0.000	1	107.1850	0.000	1	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	C[6]-4:P[5]-4:P[5]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](C[6]C[6]2H)(P[5]C[5]CC)2	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){4|H<1>,7|C<4>}	P[5](C[6]C[6]2H)(P[5]C[5]CC)2{2|C<4>,8|H<1>}	H(C[6]C[6]2P[5])	110.4000	0.000	1	110.4000	0.000	1	110.4000	0.000	1	110.7840	0.295	2	108.8675	1.771	19	108.2354	4.064	25
466	246	951	0:SP3_SP-NON_SP3	C[6]	P[5]	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:P[5]-3:H-1:	P[5]-4:C[6]-4:P[5]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H)	P[5](P[5]C[6]P[5]C)(C[6]C[6]2H)(P[5]P[5]CC)	H(C[6]C[6]2P[5])	C[6](C[6]C[6]HH)2(P[5]P[5]2)(H){2|P<3>,4|H<1>,5|C<4>}	P[5](P[5]C[6]P[5]C)(C[6]C[6]2H)(P[5]P[5]CC){5|H<1>,6|C<4>}	H(C[6]C[6]2P[5])	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	110.7840	0.295	2	108.8675	1.771	19	108.2354	4.064	25
466	254	474	6:SP3_SP3_SP3	C[3x6]	Ge[3x6]	C[5,3x6]	4:4:3:1:	4:3:3:3:	4:4:3:4:	C[5,3x6]-4:Ge[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C[6a]-3:	Ge[5,3x6]-4:C[3x6]-4:C[5,6]-3:C-4:	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H)	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2)	C[5,3x6](Ge[5,3x6]C[5,6a]C[6,6]2)(C[3x6]Ge[3x6]C[6]H)(C[5,6]C[5,6a]C[6])(CCCH)	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H){1|C<4>,2|H<1>,7|C<3>}	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2){1|Ge<4>,2|H<1>,5|C<4>,6|C<3>}	C[5,3x6](Ge[5,3x6]C[5,6a]C[6,6]2)(C[3x6]Ge[3x6]C[6]H)(C[5,6]C[5,6a]C[6])(CCCH){2|C<4>,2|H<1>,6|C<3>}	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1
466	254	643	6:SP3_SP2_SP3	C[6]	Ge[6]	C[6,6a]	3:3:4:1:	3:3:4:3:	4:3:3:	C[6,6a]-3:C[6,6a]-3:Ge[6]-4:H-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])2(Ge[6]C[6,6a]2C[6a])(H)	Ge[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(C[6a]C[6a]2)	C[6,6a](C[6]C[6,6a]Ge[6]H)(C[6,6a]C[6a]Ge[6])(C[6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])2(Ge[6]C[6,6a]2C[6a])(H){10|C<3>,1|Ge<4>,2|H<1>}	Ge[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(C[6a]C[6a]2){10|C<3>,2|H<1>,3|C<4>}	C[6,6a](C[6]C[6,6a]Ge[6]H)(C[6,6a]C[6a]Ge[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,7|C<3>}	107.0135	3.289	2	107.0135	10.816	2	107.0135	10.816	2	107.0135	10.816	2	107.0135	10.816	2	107.0135	10.816	2
466	254	762	0:SP3_SP2_SP3	C[3x6]	Ge[3x6]	C[6]	4:4:3:1:	4:3:3:3:	4:3:1:	C[5,3x6]-4:Ge[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C[6a]-3:	C[3x6]-4:C[6]-3:H-1:	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H)	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2)	C[6](C[3x6]C[5,3x6]Ge[3x6]H)(C[6]C[6]H)(H)	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H){1|C<4>,2|H<1>,7|C<3>}	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2){1|Ge<4>,2|H<1>,5|C<4>,6|C<3>}	C[6](C[3x6]C[5,3x6]Ge[3x6]H)(C[6]C[6]H)(H){1|Ge<4>,2|C<4>,4|C<3>}	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1
466	254	951	0:SP3_SP-NON_SP3	C[3x6]	Ge[3x6]	H	4:4:3:1:	4:3:3:3:	4:	C[5,3x6]-4:Ge[3x6]-4:C[6]-3:H-1:	C[3x6]-4:C[6,6]-3:C[6,6]-3:C[6a]-3:	C[3x6]-4:	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H)	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2)	H(C[3x6]C[5,3x6]Ge[3x6]C[6])	C[3x6](C[5,3x6]Ge[5,3x6]C[5,6]C)(Ge[3x6]C[6,6]2C[6a])(C[6]C[6]H)(H){1|C<4>,2|H<1>,7|C<3>}	Ge[3x6](C[3x6]C[5,3x6]C[6]H)(C[6,6]C[6,6]C[3])(C[6,6]C[6,6]H)(C[6a]C[6a]2){1|Ge<4>,2|H<1>,5|C<4>,6|C<3>}	H(C[3x6]C[5,3x6]Ge[3x6]C[6])	105.6160	0.000	1	105.6160	0.000	1	105.6160	0.000	1	105.6160	0.000	1	105.6160	0.000	1	106.6785	2.258	2
466	254	951	0:SP3_SP-NON_SP3	C[6]	Ge[6]	H	3:3:4:1:	3:3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:Ge[6]-4:H-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(Ge[6]C[6,6a]2C[6a])(H)	Ge[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(C[6a]C[6a]2)	H(C[6]C[6,6a]2Ge[6])	C[6](C[6,6a]C[6,6a]C[6a])2(Ge[6]C[6,6a]2C[6a])(H){10|C<3>,1|Ge<4>,2|H<1>}	Ge[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(C[6a]C[6a]2){10|C<3>,2|H<1>,3|C<4>}	H(C[6]C[6,6a]2Ge[6])	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	107.7410	0.000	1	106.6785	2.258	2
466	282	282	6:SP3_SP3_SP3	C[6,6]	As[3x6]	As[3x6]	3:3:1:1:	4:2:2:	4:4:2:	As[3x6]-3:As[3x6]-3:H-1:H-1:	C[6,6]-4:O[6,6]-2:O[6,6]-2:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2{2|As<3>,2|H<1>}	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2{1|O<2>,2|C<4>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	120.5525	0.517	6	120.5525	0.267	6	120.5525	0.267	6	120.5525	0.267	6	120.9202	0.483	9	120.9202	0.483	9
466	282	282	6:SP3_SP3_SP3	C[6,6]	As[3x6]	As[3x6]	3:3:1:1:	4:4:2:	4:4:2:	As[3x6]-3:As[3x6]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	C[6,6](As[3x6]C[6,6]O[6,6])2(H)2	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	C[6,6](As[3x6]C[6,6]O[6,6])2(H)2{2|As<3>,4|H<1>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	121.6557	0.212	3	121.6557	0.045	3	121.6557	0.045	3	121.6557	0.045	3	120.9202	0.483	9	120.9202	0.483	9
466	282	466	6:SP3_SP3_SP3	C[3x6]	As[4x6]	C[6,6]	3:4:3:1:	4:4:4:	4:4:1:1:	As[4x6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:P[4x6]-4:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W)	C[6,6](C[3x6]As[4x6]C[6,6]H)(C[6,6]C[3x6]HH)(H)2	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|W<6>,3|C<4>,4|H<1>}	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W){2|C<3>,2|C<4>,8|H<1>}	C[6,6](C[3x6]As[4x6]C[6,6]H)(C[6,6]C[3x6]HH)(H)2{1|C<3>,1|C<4>,1|P<4>,2|H<1>}	103.6695	0.252	2	103.6695	0.064	2	103.6695	0.064	2	103.6695	0.064	2	103.6695	0.064	2	103.6695	0.064	2
466	282	762	6:SP3_SP2_SP3	C[3x6]	As[4x6]	C[6,6]	3:4:3:1:	4:4:4:	4:3:1:	As[4x6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:P[4x6]-4:	C[3x6]-4:C[6,6]-3:H-1:	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W)	C[6,6](C[3x6]As[4x6]C[6,6]H)(C[6,6]C[3x6]H)(H)	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|W<6>,3|C<4>,4|H<1>}	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W){2|C<3>,2|C<4>,8|H<1>}	C[6,6](C[3x6]As[4x6]C[6,6]H)(C[6,6]C[3x6]H)(H){1|P<4>,2|C<4>,3|H<1>}	113.5785	0.168	2	113.5785	0.028	2	113.5785	0.028	2	113.5785	0.028	2	113.5785	0.028	2	112.8345	6.996	4
466	282	762	6:SP3_SP2_SP3	C[6]	As[6,6]	C[6]	3:3:1:1:	4:4:4:	4:3:4:	As[6,6]-3:C[6]-3:H-1:H-1:	P[6,6]-4:C[6]-4:C[6]-4:	C[6]-4:C[6]-3:C-4:	C[6](As[6,6]P[6,6]C[6])(C[6]C[6]C)(H)2	As[6,6](P[6,6]C[6]2W)(C[6]C[6]HH)2	C[6](C[6]As[6,6]HH)(C[6]C[6]C)(CH3)	C[6](As[6,6]P[6,6]C[6])(C[6]C[6]C)(H)2{1|C<3>,1|W<6>,2|H<1>,3|C<4>}	As[6,6](P[6,6]C[6]2W)(C[6]C[6]HH)2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]As[6,6]HH)(C[6]C[6]C)(CH3){1|C<4>,1|P<4>,2|H<1>}	112.0905	4.330	2	112.0905	18.746	2	112.0905	18.746	2	112.0905	18.746	2	112.0905	18.746	2	112.8345	6.996	4
466	282	951	0:SP3_SP-NON_SP3	C[3x6]	As[4x6]	H	3:4:3:1:	4:4:4:	4:	As[4x6]-3:C[6,6]-4:C[6,6]-3:H-1:	C[3x6]-4:C[3x6]-4:P[4x6]-4:	C[3x6]-4:	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H)	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W)	H(C[3x6]As[4x6]C[6,6]2)	C[3x6](As[4x6]C[3x6]P[4x6])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(H){1|C<3>,1|W<6>,3|C<4>,4|H<1>}	As[4x6](C[3x6]C[6,6]2H)2(P[4x6]C[3x6]2W){2|C<3>,2|C<4>,8|H<1>}	H(C[3x6]As[4x6]C[6,6]2)	109.5915	0.013	2	109.5915	0.000	2	109.5915	0.000	2	109.5915	0.000	2	109.5915	0.000	2	106.9426	1.199	40
466	282	951	0:SP3_SP-NON_SP3	C[6,6]	As[3x6]	H	3:3:1:1:	4:2:2:	4:	As[3x6]-3:As[3x6]-3:H-1:H-1:	C[6,6]-4:O[6,6]-2:O[6,6]-2:	C[6,6]-4:	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2	H(C[6,6]As[3x6]2H)	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2{2|As<3>,2|H<1>}	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2{1|O<2>,2|C<4>}	H(C[6,6]As[3x6]2H)	106.6071	0.309	11	106.6071	0.095	11	106.6071	0.095	11	106.6071	0.095	11	106.5235	0.143	34	106.9426	1.199	40
466	282	951	0:SP3_SP-NON_SP3	C[6,6]	As[3x6]	H	3:3:1:1:	4:4:2:	4:	As[3x6]-3:As[3x6]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	C[6,6]-4:	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	H(C[6,6]As[3x6]2H)	C[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]O[6,6]2)(H)2{2|As<3>,2|H<1>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	H(C[6,6]As[3x6]2H)	106.6089	0.536	11	106.6089	0.287	11	106.4835	0.167	23	106.4835	0.167	23	106.5235	0.143	34	106.9426	1.199	40
466	282	951	0:SP3_SP-NON_SP3	C[6,6]	As[3x6]	H	3:3:1:1:	4:4:2:	4:	As[3x6]-3:As[3x6]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	C[6,6]-4:	C[6,6](As[3x6]C[6,6]O[6,6])2(H)2	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	H(C[6,6]As[3x6]2H)	C[6,6](As[3x6]C[6,6]O[6,6])2(H)2{2|As<3>,4|H<1>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	H(C[6,6]As[3x6]2H)	106.3686	0.204	12	106.3686	0.042	12	106.4835	0.167	23	106.4835	0.167	23	106.5235	0.143	34	106.9426	1.199	40
466	282	951	0:SP3_SP-NON_SP3	C[6]	As[6,6]	H	3:3:1:1:	4:4:4:	4:	As[6,6]-3:C[6]-3:H-1:H-1:	P[6,6]-4:C[6]-4:C[6]-4:	C[6]-4:	C[6](As[6,6]P[6,6]C[6])(C[6]C[6]C)(H)2	As[6,6](P[6,6]C[6]2W)(C[6]C[6]HH)2	H(C[6]As[6,6]C[6]H)	C[6](As[6,6]P[6,6]C[6])(C[6]C[6]C)(H)2{1|C<3>,1|W<6>,2|H<1>,3|C<4>}	As[6,6](P[6,6]C[6]2W)(C[6]C[6]HH)2{2|C<3>,2|C<4>,4|H<1>}	H(C[6]As[6,6]C[6]H)	109.1805	0.813	4	109.1805	0.661	4	109.1805	0.661	4	109.1805	0.661	4	109.1805	0.661	4	106.9426	1.199	40
466	286	286	6:SP3_SP2_SP2	C[6]	S[6]	S[6]	2:2:1:1:	4:3:	4:3:	S[6]-2:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](S[6]C[6])2(H)2	S[6](C[6]S[6]HH)(C[6]N[6]N)	S[6](C[6]S[6]HH)(C[6]N[6]N)	C[6](S[6]C[6])2(H)2{1|N<3>,2|N<2>}	S[6](C[6]S[6]HH)(C[6]N[6]N){1|C<3>}	S[6](C[6]S[6]HH)(C[6]N[6]N){1|C<3>}	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	110.2920	2.490	4	110.2920	2.490	4
466	286	286	6:SP3_SP2_SP2	C[6]	S[6]	S[6]	3:2:2:2:	3:4:	4:3:	C[6a]-3:S[6]-2:S[6]-2:O-2:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC)	S[6](C[5a,6]C[5a,5a]C[5a,6])(C[6]C[6a]S[6]O)	S[6](C[6]C[6a]S[6]O)(C[6]C[5a,6]S)	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC){1|S<1>,2|H<1>,4|C<3>}	S[6](C[5a,6]C[5a,5a]C[5a,6])(C[6]C[6a]S[6]O){1|N<3>,1|S<2>,4|C<3>}	S[6](C[6]C[6a]S[6]O)(C[6]C[5a,6]S){1|N<3>,3|C<3>}	109.3720	0.086	2	109.3720	0.007	2	109.3720	0.007	2	109.3720	0.007	2	110.2920	2.490	4	110.2920	2.490	4
466	286	286	6:SP3_SP2_SP2	C[6]	S[6]	S[6]	3:2:2:2:	4:3:	4:3:	C[6a]-3:S[6]-2:S[6]-2:O-2:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(S[6]C[6])2(OC)	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S)	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S)	C[6](C[6a]C[6a]2)(S[6]C[6])2(OC){2|H<1>,2|S<2>,3|C<3>}	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S){1|H<1>,3|C<3>}	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S){1|H<1>,3|C<3>}	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	110.2920	2.490	4	110.2920	2.490	4
466	286	286	6:SP3_SP2_SP3	C[6]	S[6]	S[6]	3:2:2:1:	3:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H){1|C<4>,1|H<1>,4|C<3>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH){4|C<3>}	112.4780	0.000	1	112.4780	0.000	1	112.4780	0.000	1	112.4780	0.000	1	111.8125	0.886	2	111.8125	0.886	2
466	286	286	6:SP3_SP2_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:2:	4:3:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:S[6]-2:	C[6]-4:C[6]-3:	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H)	S[6](C[6]C[6]S[6]H)(S[6]C[6])	S[6](C[6]C[6]S[6]H)(C[6]C[6]H)	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H){1|H<1>,1|S<2>,2|C<3>}	S[6](C[6]C[6]S[6]H)(S[6]C[6]){1|C<3>,2|H<1>,2|S<2>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]H){2|H<1>,3|S<2>}	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.8125	0.886	2	111.8125	0.886	2
466	286	286	6:SP3_SP3_SP3	C[3x6]	S[6,6]	S[6,6]	4:2:2:1:	4:4:	4:4:	C[6,6]-4:S[6,6]-2:S[6,6]-2:H-1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[3x6]-4:	C[3x6](C[6,6]C[3x6]HH)(S[6,6]C[3x6])2(H)	S[6,6](C[3x6]C[6,6]S[6,6]H)2	S[6,6](C[3x6]C[6,6]S[6,6]H)2	C[3x6](C[6,6]C[3x6]HH)(S[6,6]C[3x6])2(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	S[6,6](C[3x6]C[6,6]S[6,6]H)2{2|C<4>,4|H<1>}	S[6,6](C[3x6]C[6,6]S[6,6]H)2{2|C<4>,4|H<1>}	113.1203	0.656	6	113.1203	0.430	6	113.1203	0.430	6	113.1203	0.430	6	113.1203	0.430	6	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[3x6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[3x6]-4:C[3x6]-4:S[6]-2:S[6]-2:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[3x6]-4:	C[3x6](C[3x6]C[6,6]2H)2(S[6]C[3x6])2	S[6](C[3x6]C[3x6]2S[6])2	S[6](C[3x6]C[3x6]2S[6])2	C[3x6](C[3x6]C[6,6]2H)2(S[6]C[3x6])2{1|S<2>,6|C<4>,8|H<1>}	S[6](C[3x6]C[3x6]2S[6])2{4|H<1>,9|C<4>}	S[6](C[3x6]C[3x6]2S[6])2{4|H<1>,9|C<4>}	110.7640	0.426	3	110.7640	0.182	3	110.7640	0.182	3	110.7640	0.182	3	110.7640	0.182	3	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[5x6]	S[6,6]	S[6,6]	3:4:2:2:	4:2:	4:2:	C[4x6]-3:C[3x6]-4:S[6,6]-2:S[6,6]-2:	C[5x6]-4:S[6,6]-2:	C[5x6]-4:S[6,6]-2:	C[5x6](C[4x6]C[3x6]C[4x6])(C[3x6]C[6,6]2H)(S[6,6]S[6,6])2	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6])	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6])	C[5x6](C[4x6]C[3x6]C[4x6])(C[3x6]C[6,6]2H)(S[6,6]S[6,6])2{4|C<4>,5|H<1>}	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6]){1|C<3>,1|H<1>,1|S<2>,4|C<4>}	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6]){1|C<3>,1|H<1>,1|S<2>,4|C<4>}	99.5895	6.768	2	99.5895	45.802	2	99.5895	45.802	2	99.5895	45.802	2	99.5895	45.802	2	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	2:2:2:2:	4:4:	4:4:	O[6]-2:O[6]-2:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](O[6]C[6])2(S[6]C[6])2	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH)	C[6,6](O[6]C[6])2(S[6]C[6])2{2|C<4>,8|H<1>}	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH){2|H<1>,3|C<4>}	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH){2|H<1>,3|C<4>}	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	110.9920	0.000	1	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	3:4:2:2:	4:4:	4:4:	C[6,6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2{2|C<3>,2|C<4>,7|H<1>}	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	110.2380	0.000	1	110.2380	0.000	1	110.2380	0.000	1	110.2380	0.000	1	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[5,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH)	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2{4|C<4>,7|H<1>}	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	111.4905	0.673	4	111.4905	0.453	4	111.4905	0.453	4	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,8|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	110.4980	0.000	1	110.4980	0.000	1	110.6600	0.052	2	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{1|C<2>,4|C<4>,7|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	110.8220	0.000	1	110.8220	0.000	1	110.6600	0.052	2	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|C<3>,1|N<3>,2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	110.8050	0.000	2	110.6640	0.060	3	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|N<3>,3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	110.3820	0.000	1	110.6640	0.060	3	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,5|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	110.2263	0.557	3	110.2263	0.310	3	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2{2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	112.7747	0.816	3	112.7747	0.666	3	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{2|C<4>,8|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	110.0570	0.000	1	110.0570	0.000	1	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{3|C<4>,7|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	110.8300	0.000	1	110.5135	0.200	2	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6,6]	S[6]	S[6]	4:4:2:2:	4:4:	4:4:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{4|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	110.1970	0.000	1	110.5135	0.200	2	111.0066	1.383	12	111.0756	1.042	18	111.0296	0.968	20	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:1:1:	4:4:	4:4:	S[6]-2:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(H)2	S[6](C[6]N[6]HH)(C[6]S[6]HH)	S[6](C[6]N[6]HH)(C[6]S[6]HH)	C[6](S[6]C[6])2(H)2{1|N<4>,4|H<1>}	S[6](C[6]N[6]HH)(C[6]S[6]HH){1|Al<4>,2|C<4>}	S[6](C[6]N[6]HH)(C[6]S[6]HH){1|Al<4>,2|C<4>}	113.0507	0.321	4	113.0507	0.103	4	114.0903	3.324	6	114.0903	3.324	6	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:1:1:	4:4:	4:4:	S[6]-2:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(H)2	S[6](C[6]S[6]CH)(C[6]S[6]HH)	S[6](C[6]S[6]CH)(C[6]S[6]HH)	C[6](S[6]C[6])2(H)2{1|S<3>,2|C<4>,2|H<1>}	S[6](C[6]S[6]CH)(C[6]S[6]HH){1|C<4>,1|N<2>}	S[6](C[6]S[6]CH)(C[6]S[6]HH){1|C<4>,1|N<2>}	114.8770	0.000	1	114.8770	0.000	1	114.0903	3.324	6	114.0903	3.324	6	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:1:1:	4:4:	4:4:	S[6]-2:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(H)2	S[6](C[6]Si[6]HH)(C[6]S[6]HH)	S[6](C[6]Si[6]HH)(C[6]S[6]HH)	C[6](S[6]C[6])2(H)2{1|Si<4>,4|H<1>}	S[6](C[6]Si[6]HH)(C[6]S[6]HH){2|Si<4>,1|C<4>}	S[6](C[6]Si[6]HH)(C[6]S[6]HH){2|Si<4>,1|C<4>}	117.4620	0.000	1	117.4620	0.000	1	114.0903	3.324	6	114.0903	3.324	6	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:3:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCO)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](S[6]C[6])2(CCO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	114.5110	0.863	2	114.5110	0.744	2	114.5110	0.744	2	114.5110	0.744	2	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:3:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-3:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CC[6a]O)(CH3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CC[6a]O)(CH3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCCH)(H)	S[6](C[6]C[6,6]HH)(C[6]S[6]CH)	S[6](C[6]C[6,6]HH)(C[6]S[6]CH)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6,6]HH)(C[6]S[6]CH){3|C<4>}	S[6](C[6]C[6,6]HH)(C[6]S[6]CH){3|C<4>}	111.5710	0.000	1	111.5710	0.000	1	113.0135	1.621	13	113.0135	1.621	13	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCCH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	112.2550	0.197	3	112.2550	0.039	3	113.0135	1.621	13	113.0135	1.621	13	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCHH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](S[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	112.0435	0.317	2	112.0435	0.101	2	113.0135	1.621	13	113.0135	1.621	13	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCHH)(H)	S[6](C[6]S[6]CH)2	S[6](C[6]S[6]CH)2	C[6](S[6]C[6])2(CCHH)(H){1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]S[6]CH)2{1|C<4>}	S[6](C[6]S[6]CH)2{1|C<4>}	114.1115	1.048	6	114.1115	1.098	6	113.0135	1.621	13	113.0135	1.621	13	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:1:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CC[5]HO)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](S[6]C[6])2(CC[5]HO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	112.0830	0.000	1	112.0830	0.000	1	113.0135	1.621	13	113.0135	1.621	13	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:3:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-3:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCCH)(COO)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CCCH)(COO){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	112.4200	0.824	2	112.4200	0.680	2	112.4200	0.680	2	112.4200	0.680	2	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCCH)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CCCH)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	110.7480	0.000	1	110.7480	0.000	1	110.1377	0.279	17	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCHH)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	110.1049	0.537	12	110.1049	0.288	12	110.1377	0.279	17	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCHO)(CH3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CCHO)(CH3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	110.4740	0.000	1	110.4740	0.000	1	110.1377	0.279	17	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	110.6200	0.000	1	110.6200	0.000	1	110.1377	0.279	17	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CC[6]HH)(CC3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	109.6200	0.147	2	109.6200	0.022	2	110.1377	0.279	17	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	2:2:4:4:	4:4:	4:4:	S[6]-2:S[6]-2:C-4:Si-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](S[6]C[6])2(CCCH)(SiC3)	S[6](C[6]S[6]SiC)(C[6]C[6]HH)	S[6](C[6]S[6]SiC)(C[6]C[6]HH)	C[6](S[6]C[6])2(CCCH)(SiC3){1|C<4>,4|H<1>}	S[6](C[6]S[6]SiC)(C[6]C[6]HH){1|C<4>,2|H<1>}	S[6](C[6]S[6]SiC)(C[6]C[6]HH){1|C<4>,2|H<1>}	109.6940	0.127	2	109.6940	0.016	2	109.6940	0.016	2	110.0910	0.268	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[5a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[5a]C[5a]N[5a])(S[6]C[6])2(H)	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]N[5a])(S[6]C[6])2(H){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a,6a]C[6a])(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a,6a]C[6a])(S[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	112.2010	0.000	1	112.2010	0.000	1	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	112.3710	0.000	1	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.0895	0.741	6	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	111.7690	0.000	1	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,2|F<1>,4|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.2720	0.000	1	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.0558	0.642	6	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	112.4530	0.000	1	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	113.0670	0.000	1	112.9296	0.442	17	112.8892	0.446	18	112.9149	0.433	19	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:4:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	109.3990	0.000	1	109.3990	0.000	1	109.6135	1.173	4	109.6135	1.173	4	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:4:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	108.2910	0.000	1	108.2910	0.000	1	109.6135	1.173	4	109.6135	1.173	4	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:4:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	109.8610	0.000	1	109.8610	0.000	1	109.6135	1.173	4	109.6135	1.173	4	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:2:2:4:	4:4:	4:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	110.9030	0.000	1	110.9030	0.000	1	109.6135	1.173	4	109.6135	1.173	4	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:4:2:2:	4:4:	4:4:	C[6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2{10|H<1>,2|C<4>,3|C<3>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	109.0390	0.000	2	109.0390	0.000	2	109.0390	0.000	2	109.0390	0.000	2	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](CC[5]N[4]H)(S[6]C[6])2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](CC[5]N[4]H)(S[6]C[6])2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	111.8485	0.479	2	111.8485	0.229	2	112.3597	0.898	3	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](CC[6a]HN)(S[6]C[6])2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](CC[6a]HN)(S[6]C[6])2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	113.3820	0.000	1	113.3820	0.000	1	112.3597	0.898	3	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C[3]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[3]C[3]2H)(S[6]C[6])2(H)	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH)	C[6](C[3]C[3]2H)(S[6]C[6])2(H){4|C<4>,5|H<1>}	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	113.6630	0.000	1	113.6630	0.000	1	113.6630	0.000	1	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C[5]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[5]C[5]2Fe)(S[6]C[6])2(H)	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(S[6]C[6])2(H){3|C<4>,6|H<1>}	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	112.8970	1.202	2	112.8970	1.445	2	112.8970	1.445	2	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C[6,6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6,6]C[4,6,6]O[6,6]H)(S[6]C[6])2(H)	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[4,6,6]O[6,6]H)(S[6]C[6])2(H){1|C<3>,3|C<4>,5|H<1>}	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH){1|O<2>,2|C<4>,3|H<1>}	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH){1|O<2>,2|C<4>,3|H<1>}	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:1:	4:4:	4:4:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6]S[6]2C)(S[6]C[6])2(H)	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]2C)(S[6]C[6])2(H){3|C<4>,4|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	113.3440	0.300	2	113.3440	0.090	2	113.3440	0.090	2	112.8738	0.656	9	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:3:	4:4:	4:4:	C-4:S[6]-2:S[6]-2:C-3:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](CC[6a]CH)(S[6]C[6])2(CCO)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](CC[6a]CH)(S[6]C[6])2(CCO){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	111.9550	0.000	1	111.9550	0.000	1	111.9550	0.000	1	112.9930	0.812	3	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:3:	4:4:	4:4:	C[6]-4:S[6]-2:S[6]-2:C-3:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO){3|C<4>,4|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|C<4>,2|S<2>,3|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|C<4>,2|S<2>,3|H<1>}	113.5120	0.088	2	113.5120	0.008	2	113.5120	0.008	2	112.9930	0.812	3	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:4:	4:4:	4:4:	C-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](CC[6a]HH)(S[6]C[6])2(CHHN)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](CC[6a]HH)(S[6]C[6])2(CHHN){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	111.4155	0.089	2	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:2:2:4:	4:4:	4:4:	C[3]-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH)	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH)	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH)	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH){1|C<3>,2|C<4>,6|H<1>}	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH){3|C<4>,3|H<1>}	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH){3|C<4>,3|H<1>}	111.2050	0.000	1	111.2050	0.000	1	111.2050	0.000	1	111.4155	0.089	2	111.9793	3.436	84	111.6265	5.920	115
466	286	286	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:3:2:2:	4:4:	4:4:	C[6]-4:C[6a]-3:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>,3|C<3>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>,3|C<3>}	107.7560	0.170	2	107.7560	0.029	2	107.7560	0.029	2	107.7560	0.029	2	111.9793	3.436	84	111.6265	5.920	115
466	286	466	0:SP3_SP2_SP3	C[3x6]	S[6]	C[3x6]	4:4:2:1:	3:4:	4:3:4:1:	C[3x6]-4:C[3x6]-4:S[6]-2:H-1:	C[5,6]-3:C[3x6]-4:	C[3x6]-4:C[3x6]-3:C[6,6]-4:H-1:	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H)	S[6](C[5,6]C[5,6]S[5])(C[3x6]C[3x6]2H)	C[3x6](C[3x6]C[3x6]S[6]H)(C[3x6]C[3x6]C[6])(C[6,6]C[6,6]HH)(H)	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	S[6](C[5,6]C[5,6]S[5])(C[3x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|S<2>}	C[3x6](C[3x6]C[3x6]S[6]H)(C[3x6]C[3x6]C[6])(C[6,6]C[6,6]HH)(H){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	113.1040	0.740	2	113.1040	0.547	2	113.1040	0.547	2	113.1040	0.547	2	113.1040	0.547	2	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[3x6]	S[6]	C[6,6]	4:4:2:1:	4:3:	4:4:1:1:	C[3x6]-4:C[6,6]-4:S[6]-2:H-1:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[4,6,6]-4:H-1:H-1:	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H)	S[6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,6]S[5])	C[6,6](C[3x6]C[3x6]S[6]H)(C[4,6,6]C[4,6]2H)(H)2	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	S[6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,6]S[5]){1|C<3>,2|H<1>,2|S<2>,3|C<4>}	C[6,6](C[3x6]C[3x6]S[6]H)(C[4,6,6]C[4,6]2H)(H)2{1|C<3>,1|S<2>,2|H<1>,4|C<4>}	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	110.9467	0.407	3	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[3x6]	S[6]	C[6,6]	4:4:4:2:	4:3:	4:4:1:1:	C[4,6,6]-4:C[6,6]-4:C[6]-4:S[6]-2:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[6,6]-4:H-1:H-1:	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6])	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5])	C[6,6](C[3x6]C[4,6,6]C[6]S[6])(C[6,6]C[4,6,6]HH)(H)2	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6]){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5]){1|C<3>,2|S<2>,3|C<4>,5|H<1>}	C[6,6](C[3x6]C[4,6,6]C[6]S[6])(C[6,6]C[4,6,6]HH)(H)2{1|C<3>,1|S<2>,2|C<4>,4|H<1>}	110.6305	0.463	2	110.6305	0.215	2	110.6305	0.215	2	110.6305	0.215	2	110.9467	0.407	3	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:3:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]O)(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,3|C<3>,7|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]O)(H)2{1|C<3>,2|C<4>,6|H<1>}	106.9110	3.059	2	108.5712	3.568	6	108.5712	3.568	6	108.5712	3.568	6	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:3:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]O)(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,4|C<3>,6|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]O)(H)2{1|C<3>,2|C<4>,6|H<1>}	109.4013	0.268	4	108.5712	3.568	6	108.5712	3.568	6	108.5712	3.568	6	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,3|C<3>,7|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,6|H<1>}	108.7565	3.548	2	106.6375	5.386	6	106.6375	5.386	6	106.6375	5.386	6	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,4|C<3>,6|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,6|H<1>}	105.5780	0.540	4	106.6375	5.386	6	106.6375	5.386	6	106.6375	5.386	6	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	3:2:4:4:	3:4:	4:4:1:1:	C[6,6]-3:S[6]-2:C[6]-4:C-4:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6])(S[6]C[6,6a])(C[6]C[6]HH)(CH3)	S[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]S[6]C)(C[6]C[6,6]HH)(H)2	C[6,6](C[6,6]C[6,6]C[6])(S[6]C[6,6a])(C[6]C[6]HH)(CH3){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]C[6]C){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]S[6]C)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	105.3940	0.000	1	105.3940	0.000	1	105.3940	0.000	1	105.3940	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	3:4:2:1:	3:4:	4:3:3:1:	C[6,6]-3:C[6]-4:S[6]-2:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:C[6]-3:C[6a]-3:H-1:	C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6a]C[6]H)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6,6]C)(C[6a]C[6a]2)(H)	C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6a]C[6]H)(S[6]C[6,6a])(H){1|H<1>,7|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6,6]C)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	107.6820	0.000	1	107.6820	0.000	1	107.6820	0.000	1	107.6820	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	3:4:4:2:	4:3:	4:4:4:1:	C[6,6a]-3:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6])	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N)	C[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)(CF3)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,5|H<1>}	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)(CF3)(H){1|C<4>,3|C<3>,4|H<1>}	108.1460	0.000	1	108.1460	0.000	1	108.1460	0.000	1	108.1460	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:2:4:1:	3:4:	4:4:1:1:	C[6,6]-4:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6]N[6]H)(S[6]C[6,6a])(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]C[6]N[6]H)(S[6]C[6,6a])(C[6]C[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	S[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>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:2:4:4:	3:4:	4:4:1:1:	C[6,6]-4:S[6]-2:C[6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]N[6,6]O[6]H)(S[6]C[6,6a])(C[6]C[6]HH)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2)	C[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)(H)2	C[6,6](C[6,6]N[6,6]O[6]H)(S[6]C[6,6a])(C[6]C[6]HH)2{1|C<4>,4|C<3>,4|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2){1|N<3>,1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<2>,5|H<1>}	109.8457	3.233	4	109.8457	10.455	4	109.8457	10.455	4	109.8457	10.455	4	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:3:2:1:	3:4:	3:4:1:1:	C[6]-4:C[6,6]-3:S[6]-2:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[6,6a]HH)(C[6,6]N[6]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(H)2	C[6,6](C[6]C[6,6a]HH)(C[6,6]N[6]2)(S[6]C[6,6a])(H){1|C<4>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(H)2{1|H<1>,1|N<2>,1|N<3>,3|C<3>}	107.7610	0.000	1	107.7610	0.000	1	107.7610	0.000	1	107.7610	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:3:2:1:	3:4:	4:3:3:1:	C[6]-4:C[6,6]-3:S[6]-2:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:C[5,6]-3:C[6a]-3:H-1:	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]S[6]H)(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[6,6](C[6]C[5,6]C[6a]H)(C[6,6]C[6]N[6])(S[6]C[6,6a])(H){1|H<1>,7|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6](C[6,6]C[6,6]S[6]H)(C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	106.2820	0.000	1	106.2820	0.000	1	106.2820	0.000	1	106.2820	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:3:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]S)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]S){2|C<4>,2|S<2>,3|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|S<2>,3|H<1>}	109.4870	5.016	2	109.4870	25.162	2	109.4870	25.162	2	109.4870	25.162	2	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:2:4:	4:3:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:C-4:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3)	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5])	C[6](C[6,6]C[6,6]S[6]C)(C[6]C[3,6]HH)(H)2	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|C<4>,2|S<2>,3|H<1>}	C[6](C[6,6]C[6,6]S[6]C)(C[6]C[3,6]HH)(H)2{1|C<3>,1|S<2>,2|C<4>,2|H<1>}	105.6170	0.000	1	105.6170	0.000	1	105.6170	0.000	1	105.6170	0.000	1	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:4:2:	4:3:	4:4:1:1:	C[6]-4:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)3(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]N[6]N)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)3(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,6|H<1>}	S[6](C[6,6]C[6]3)(C[6]N[6]N){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,6|H<1>}	108.8431	2.391	8	108.3569	6.124	16	108.3569	6.124	16	108.3569	6.124	16	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:4:2:	4:3:	4:4:1:1:	C[6]-4:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)3(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]N[6]N)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)3(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,6|H<1>}	S[6](C[6,6]C[6]3)(C[6]N[6]N){3|C<4>,7|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,6|H<1>}	107.8706	2.620	8	108.3569	6.124	16	108.3569	6.124	16	108.3569	6.124	16	108.1937	6.360	41	108.5867	7.102	46
466	286	466	0:SP3_SP3_SP3	C[3x6]	S[6]	C[3x6]	4:4:2:2:	4:4:	4:4:4:1:	C[3x6]-4:C[3x6]-4:S[6]-2:S[6]-2:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[3x6](C[3x6]C[6,6]2H)2(S[6]C[3x6])2	S[6](C[3x6]C[3x6]2S[6])2	C[3x6](C[3x6]C[3x6]S[6]2)(C[6,6]C[3x6]HH)2(H)	C[3x6](C[3x6]C[6,6]2H)2(S[6]C[3x6])2{1|S<2>,6|C<4>,8|H<1>}	S[6](C[3x6]C[3x6]2S[6])2{4|H<1>,9|C<4>}	C[3x6](C[3x6]C[3x6]S[6]2)(C[6,6]C[3x6]HH)2(H){3|H<1>,5|C<4>}	109.5252	4.620	12	109.5252	21.348	12	109.5252	21.348	12	109.5252	21.348	12	109.5252	21.348	12	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[5x6]	S[6,6]	C[3x6]	3:4:2:2:	4:2:	4:4:4:1:	C[4x6]-3:C[3x6]-4:S[6,6]-2:S[6,6]-2:	C[5x6]-4:S[6,6]-2:	C[5x6]-4:C[6,6]-4:C[6,6]-4:H-1:	C[5x6](C[4x6]C[3x6]C[4x6])(C[3x6]C[6,6]2H)(S[6,6]S[6,6])2	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6])	C[3x6](C[5x6]C[4x6]S[6,6]2)(C[6,6]C[6,6]HH)2(H)	C[5x6](C[4x6]C[3x6]C[4x6])(C[3x6]C[6,6]2H)(S[6,6]S[6,6])2{4|C<4>,5|H<1>}	S[6,6](C[5x6]C[3x6]C[4x6]S[6,6])(S[6,6]C[5x6]){1|C<3>,1|H<1>,1|S<2>,4|C<4>}	C[3x6](C[5x6]C[4x6]S[6,6]2)(C[6,6]C[6,6]HH)2(H){1|C<3>,1|C<4>,2|S<2>,4|H<1>}	109.4495	2.113	4	109.4495	4.463	4	109.4495	4.463	4	109.4495	4.463	4	109.4495	4.463	4	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:2:	4:4:	4:3:4:1:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6,6]-3:C[6]-4:H-1:	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6]S[6]2)(N[6,6]C[6]2)(C[6]C[6]CH)(H)	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{1|C<2>,4|C<4>,7|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]S[6]2)(N[6,6]C[6]2)(C[6]C[6]CH)(H){4|C<4>,8|H<1>}	107.6265	4.142	2	107.6265	17.152	2	107.6265	17.152	2	107.6265	17.152	2	107.6030	7.377	4	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:2:	4:4:	4:4:4:1:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,8|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H){4|C<4>,6|H<1>}	107.5795	2.231	2	107.5795	4.977	2	107.5795	4.977	2	107.5795	4.977	2	107.6030	7.377	4	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	2:4:2:1:	4:4:	4:4:1:1:	O[6,6]-2:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC)	C[6](C[6,6]O[6,6]S[6]H)(C[6]S[6]CC)(H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H){1|H<1>,1|S<2>,5|C<4>}	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC){2|C<4>,4|H<1>}	C[6](C[6,6]O[6,6]S[6]H)(C[6]S[6]CC)(H)2{2|C<4>}	111.6245	0.589	2	111.6245	0.347	2	111.6245	0.347	2	111.6245	0.347	2	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	3:2:4:1:	4:4:	4:4:2:1:	C[6,6]-3:S[6]-2:C[6]-4:H-1:	C[5,6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6](C[6,6]C[5,6,6]O)(S[6]C[5,6,6])(C[6]C[6]HO)(H)	S[6](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[5,6]HO)(OH)(H)	C[6,6](C[6,6]C[5,6,6]O)(S[6]C[5,6,6])(C[6]C[6]HO)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	S[6](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6]C[6,6]C[6]H){1|C<3>,1|N<3>,1|O<2>,2|O<1>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[5,6]HO)(OH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	114.3405	1.726	2	114.3405	2.979	2	114.3405	2.979	2	114.3405	2.979	2	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	3:4:2:2:	4:4:	4:4:1:1:	C[6,6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2{2|C<3>,2|C<4>,7|H<1>}	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6a]S[6]2)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	111.1560	1.329	2	111.1560	1.767	2	111.1560	1.767	2	111.1560	1.767	2	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:2:4:1:	4:4:	4:3:1:1:	C[6,6]-4:S[6]-2:C[6]-4:H-1:	C[5,6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](C[6,6]C[5,6,6]HO)(S[6]C[5,6,6])(C[6]C[6]HH)(H)	S[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6]C[6,6]C[6]H)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[5,6]O)(H)2	C[6,6](C[6,6]C[5,6,6]HO)(S[6]C[5,6,6])(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	S[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6]C[6,6]C[6]H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[5,6]O)(H)2{1|O<2>,2|H<1>,3|C<4>}	113.8930	0.270	5	113.8930	0.073	5	113.8930	0.073	5	113.8930	0.073	5	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:4:	3:4:1:1:	C[6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(H)2	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(S[6]C[6])(H){3|C<3>,3|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,5|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(H)2{2|C<3>,2|H<1>,3|C<4>}	108.3160	0.000	1	108.3160	0.000	1	108.3160	0.000	1	108.3160	0.000	1	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:4:	4:3:4:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:C-4:H-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]O)(CH3)(H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(S[6]C[6])(H){1|O<1>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]O)(CH3)(H){2|C<4>,4|H<1>}	114.3050	0.000	1	114.3050	0.000	1	114.3050	0.000	1	114.3050	0.000	1	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:4:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])(H){2|C<4>,2|O<2>,6|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH){1|N<3>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2{3|C<4>,3|H<1>}	109.5570	0.000	1	109.5570	0.000	1	108.8530	0.991	2	108.8530	0.991	2	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:4:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]C[6])(H){1|O<2>,2|C<4>,7|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)(H)2{3|C<4>,3|H<1>}	108.1490	0.000	1	108.1490	0.000	1	108.8530	0.991	2	108.8530	0.991	2	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:1:	4:4:	4:4:2:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O-2:H-1:	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HO)(OC)(H)	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H){1|O<2>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<2>,2|O<2>,4|H<1>}	C[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HO)(OC)(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:2:2:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O-2:H-1:	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H)	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2{2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H){1|C<3>,2|H<1>,4|C<4>}	112.1335	2.592	2	112.5005	2.980	6	112.5005	2.980	6	112.5005	2.980	6	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:2:2:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O-2:H-1:	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H)	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2{2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H){2|H<1>,5|C<4>}	112.6840	1.610	4	112.5005	2.980	6	112.5005	2.980	6	112.5005	2.980	6	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[5,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6,6]C[5,6]S[6]2)(C[6]C[5,6]HH)(H)2	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2{4|C<4>,7|H<1>}	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	C[6](C[6,6]C[5,6]S[6]2)(C[6]C[5,6]HH)(H)2{1|H<1>,1|O<2>,5|C<4>}	109.7125	3.125	8	109.7125	9.765	8	109.7125	9.765	8	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6,6]S[6]2)(C[6]O[6]HO)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,8|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]S[6]2)(C[6]O[6]HO)(H)2{1|H<1>,4|C<4>}	111.6735	3.637	2	111.6735	13.225	2	110.9555	5.109	4	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6,6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])2{1|C<2>,4|C<4>,7|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]S[6]2)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,3|H<1>}	110.2375	0.202	2	110.2375	0.041	2	110.9555	5.109	4	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]S[6]2)(H)2	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|C<3>,1|N<3>,2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]S[6]2)(H)2{4|H<1>,5|C<4>}	106.3635	0.752	4	106.1608	0.441	6	106.1608	0.441	6	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]S[6]2)(H)2	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|N<3>,3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]S[6]2)(H)2{4|H<1>,5|C<4>}	105.7555	0.128	2	106.1608	0.441	6	106.1608	0.441	6	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]N[5,6,6]C[6]H)(C[6,6]C[6]S[6]2)(H)2	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|C<3>,1|N<3>,2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]N[5,6,6]C[6]H)(C[6,6]C[6]S[6]2)(H)2{1|O<1>,2|H<1>,5|C<4>}	111.8735	0.942	4	111.8532	0.800	6	109.3786	10.707	12	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]N[5,6,6]C[6]H)(C[6,6]C[6]S[6]2)(H)2	C[6,6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(S[6]C[6])2{1|N<3>,3|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]N[5,6,6]C[6]H)(C[6,6]C[6]S[6]2)(H)2{1|I<1>,2|H<1>,6|C<4>}	111.8125	1.155	2	111.8532	0.800	6	109.3786	10.707	12	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]O[6]2)(C[6,6]C[6]S[6]2)(H)2	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,5|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]O[6]2)(C[6,6]C[6]S[6]2)(H)2{4|H<1>,5|C<4>}	106.9040	2.839	6	106.9040	8.059	6	109.3786	10.707	12	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]O[6]CH)(H)2	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[6]C[6])2{2|O<2>,3|C<4>,5|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]O[6]CH)(H)2{2|H<1>,3|C<4>}	111.9950	0.144	6	111.9950	0.021	6	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2{2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,2|O<2>,3|C<4>}	105.8770	1.284	2	105.8397	1.058	6	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)(C[6]O[6]HO)(S[6]C[6])2{2|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2{1|H<1>,2|O<2>,4|C<4>}	105.8210	1.101	4	105.8397	1.058	6	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{2|C<4>,8|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2{3|C<4>,4|H<1>}	109.0475	3.481	4	109.0475	12.119	4	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[5]C[6]C)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{4|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[5]C[6]C)(H)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	105.8520	3.295	2	105.8520	10.858	2	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[5]C[6]H)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{3|C<4>,7|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[5]C[6]H)(H)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	105.5605	1.850	2	105.5605	3.424	2	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{3|C<4>,7|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2{3|C<4>,4|H<1>}	111.6485	0.370	2	111.7422	0.121	4	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:2:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)2(S[6]C[6])2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6])2{4|C<4>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(H)2{3|C<4>,4|H<1>}	111.8360	0.438	2	111.7422	0.121	4	108.8747	10.580	24	108.9634	9.750	54	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:3:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2	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>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|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>}	114.0250	0.000	1	114.3865	1.653	4	114.3865	1.653	4	114.3865	1.653	4	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:3:2:	4:4:	4:4:1:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]CH)(H)2	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>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|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>}	114.5070	1.547	3	114.3865	1.653	4	114.3865	1.653	4	114.3865	1.653	4	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:3:2:	4:4:	4:4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H)	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>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|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>}	111.3640	0.000	1	110.5750	0.443	4	110.5750	0.443	4	110.5750	0.443	4	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:4:3:2:	4:4:	4:4:4:1:	C[6]-4:C[6]-4:S[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C-4:H-1:	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]O)(S[6]C[6])	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6,6]C[6]S[6]2)(C[6]C[6]HH)(CCCH)(H)	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>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|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>}	110.3120	0.500	3	110.5750	0.443	4	110.5750	0.443	4	110.5750	0.443	4	110.1338	10.420	84	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:2:1:	4:4:	4:2:4:1:	C[6,6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[4,6,6]-4:O[6,6]-2:C[6]-4:H-1:	C[6](C[6,6]C[4,6,6]O[6,6]H)(S[6]C[6])2(H)	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH)	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(C[6]S[6]2H)(H)	C[6](C[6,6]C[4,6,6]O[6,6]H)(S[6]C[6])2(H){1|C<3>,3|C<4>,5|H<1>}	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH){1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(C[6]S[6]2H)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	111.3785	3.194	2	111.3785	10.202	2	111.3785	10.202	2	111.3785	10.202	2	111.3785	10.202	2	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:2:	4:4:	4:4:4:1:	C[6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]C[6a]S[6]2)(C[6]C[5,6]HH)(C[6]C[6]HH)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2{10|H<1>,2|C<4>,3|C<3>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6a]S[6]2)(C[6]C[5,6]HH)(C[6]C[6]HH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	105.4490	1.241	4	105.4490	1.541	4	105.4490	1.541	4	105.4490	1.541	4	107.9728	8.519	14	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:2:1:	4:4:	4:2:2:3:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:S[6]-2:C-3:	C[6](C[6]S[6]2C)(S[6]C[6])2(H)	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)	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){3|C<4>,4|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO){3|C<4>,4|H<1>}	110.9627	2.170	4	110.9627	4.708	4	110.9627	4.708	4	110.9627	4.708	4	107.9728	8.519	14	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:2:3:	4:4:	4:2:2:1:	C[6]-4:S[6]-2:S[6]-2:C-3:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]2C)(S[6]C[6])2(H)	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO){3|C<4>,4|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|C<4>,2|S<2>,3|H<1>}	C[6](C[6]S[6]2C)(S[6]C[6])2(H){3|C<4>,4|H<1>}	108.9770	1.665	4	108.9770	2.771	4	108.9770	2.771	4	108.9770	2.771	4	107.9728	8.519	14	109.7344	11.239	120
466	286	466	0:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:3:2:4:	4:4:	4:4:2:1:	C[6]-4:S[6]-3:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6](C[6]C[6]O[6]H)(S[6]C[6]O)(S[6]C[6])(CH3)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(C[6]S[6]2C)(O[6]C[6])(H)	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>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|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>}	105.0320	1.056	2	105.0320	1.116	2	105.0320	1.116	2	105.0320	1.116	2	107.9728	8.519	14	109.7344	11.239	120
466	286	466	6:SP3_SP2_SP3	C[3x6]	S[6]	C[3x6]	4:4:2:1:	3:4:	4:4:2:1:	C[3x6]-4:C[3x6]-4:S[6]-2:H-1:	C[5,6]-3:C[3x6]-4:	C[3x6]-4:C[3x6]-4:S[6]-2:H-1:	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H)	S[6](C[5,6]C[5,6]S[5])(C[3x6]C[3x6]2H)	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H)	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	S[6](C[5,6]C[5,6]S[5])(C[3x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|S<2>}	C[3x6](C[3x6]C[3x6]C[6,6]H)(C[3x6]C[3x6]S[6]H)(S[6]C[5,6])(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	116.1490	0.044	2	116.1490	0.002	2	116.1490	0.002	2	116.1490	0.002	2	115.5725	0.878	4	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[3x6]	S[6]	C[3x6]	4:4:2:1:	4:3:	4:4:2:4:	C[3x6]-4:C[6,6]-4:S[6]-2:H-1:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[4,6,6]-4:S[6]-2:C-4:	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H)	S[6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,6]S[5])	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3)	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	S[6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5,6]S[5]){1|C<3>,2|H<1>,2|S<2>,3|C<4>}	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	115.5725	0.878	4	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[3x6]	S[6]	C[3x6]	4:4:2:4:	4:3:	4:4:2:1:	C[3x6]-4:C[4,6,6]-4:S[6]-2:C-4:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[6,6]-4:S[6]-2:H-1:	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3)	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5])	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H)	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|H<1>,2|S<2>,3|C<4>}	C[3x6](C[3x6]C[4,6,6]S[6]C)(C[6,6]C[4,6,6]HH)(S[6]C[5,6])(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	114.1890	0.000	1	114.1890	0.000	1	114.1890	0.000	1	114.1890	0.000	1	115.5725	0.878	4	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[3x6]	S[6]	C[6]	4:4:4:2:	4:3:	4:2:1:1:	C[4,6,6]-4:C[6,6]-4:C[6]-4:S[6]-2:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:S[6]-2:H-1:H-1:	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6])	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5])	C[6](C[3x6]C[4,6,6]C[6,6]S[6])(S[6]C[5,6])(H)2	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6]){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5]){1|C<3>,2|S<2>,3|C<4>,5|H<1>}	C[6](C[3x6]C[4,6,6]C[6,6]S[6])(S[6]C[5,6])(H)2{1|C<3>,1|S<2>,3|C<4>,3|H<1>}	107.6900	0.211	2	107.6900	0.044	2	107.6900	0.044	2	107.6900	0.044	2	107.6900	0.044	2	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:2:2:1:	4:3:	4:2:2:1:	C[6,6]-4:S[6]-2:O[6]-2:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:S[6]-2:O[6]-2:H-1:	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6]S[5])	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H)	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6]S[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|S<2>}	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	114.4688	0.775	4	114.4688	0.600	4	114.4688	0.600	4	114.4688	0.600	4	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:2:4:1:	3:4:	4:3:4:1:	C[6,6]-4:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	C[6,6](C[6,6]C[6]N[6]H)(S[6]C[6,6a])(C[6]C[6]HH)(H)	S[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]S[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6]N[6]H)(S[6]C[6,6a])(C[6]C[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	S[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>}	C[6,6](C[6,6]C[6]S[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	110.7250	0.000	1	110.7250	0.000	1	110.7250	0.000	1	110.7250	0.000	1	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:2:4:4:	3:4:	3:4:2:1:	C[6,6]-4:S[6]-2:C[6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:	N[6,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6,6](C[6,6]N[6,6]O[6]H)(S[6]C[6,6a])(C[6]C[6]HH)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2)	C[6,6](N[6,6]C[6,6a]C[6])(C[6,6]C[6]2S[6])(O[6]C[6,6a])(H)	C[6,6](C[6,6]N[6,6]O[6]H)(S[6]C[6,6a])(C[6]C[6]HH)2{1|C<4>,4|C<3>,4|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]2){1|N<3>,1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6,6]C[6]2S[6])(O[6]C[6,6a])(H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	104.8710	0.195	2	104.8710	0.038	2	104.8710	0.038	2	104.8710	0.038	2	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:3:2:1:	3:4:	4:3:3:1:	C[6,6]-4:C[6,6]-3:S[6]-2:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:N[6,6]-3:C[6a]-3:H-1:	C[6,6](C[6,6]N[6,6]C[6a]H)(C[6,6]C[6,6]C[6])(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H)	C[6,6](C[6,6]C[6,6]S[6]H)(N[6,6]C[6,6a]C[6])(C[6a]C[6a]2)(H)	C[6,6](C[6,6]N[6,6]C[6a]H)(C[6,6]C[6,6]C[6])(S[6]C[6,6a])(H){1|C<4>,7|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]2H){1|N<3>,2|H<1>,5|C<3>}	C[6,6](C[6,6]C[6,6]S[6]H)(N[6,6]C[6,6a]C[6])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	111.2690	0.000	1	111.2690	0.000	1	111.2690	0.000	1	111.2690	0.000	1	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:3:	4:3:2:4:	C[5,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[6,6]-4:N[6]-3:O[6]-2:C-4:	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H)	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[6,6](C[6,6]C[5,6]S[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(CCHH)	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,5|C<3>}	C[6,6](C[6,6]C[5,6]S[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(CCHH){6|C<3>}	110.2497	0.319	6	110.2497	0.102	6	110.2497	0.102	6	110.2497	0.102	6	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:3:	4:4:2:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]S)	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H)	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]S){2|C<4>,2|S<2>,3|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(S[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	113.2365	0.633	2	113.2365	0.401	2	113.2365	0.401	2	113.2365	0.401	2	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:3:	4:4:2:4:	C[3,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:C[6]-4:S[6]-2:C-4:	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H)	S[6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5,6]S[5])	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3)	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H){1|C<3>,1|S<2>,3|C<4>,3|H<1>}	S[6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5,6]S[5]){1|C<3>,1|H<1>,2|S<2>,4|C<4>}	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:4:	4:3:	4:4:2:1:	C[6,6]-4:C[6]-4:S[6]-2:C-4:	C[6,6]-4:C[5,6]-3:	C[3,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3)	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5])	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H)	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|C<4>,2|S<2>,3|H<1>}	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H){1|C<3>,1|S<2>,3|C<4>,3|H<1>}	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.2418	8.495	18	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:3:3:	3:4:	4:2:3:3:	S[6]-2:C[6]-4:C[6]-3:C[6]-3:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:O[6]-2:C-3: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)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)	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){1|C<4>,1|S<2>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	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>}	106.8130	0.000	1	106.8130	0.000	1	106.8130	0.000	1	106.8130	0.000	1	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6,6]C[6]2S[6])(C[6]C[5a,6]CH)(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,3|C<3>,7|H<1>}	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>}	108.7240	0.256	2	108.7240	0.066	2	108.7240	0.066	2	109.8845	0.829	6	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C[6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:	C[6]-4:C[6,6]-4:H-1:H-1:	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3)	C[6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]2S[6])(H)2	C[6,6](S[6]C[5a,6])(C[6]C[6]HH)3{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]3){2|C<4>,4|C<3>,6|H<1>}	C[6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]2S[6])(H)2{1|C<4>,4|H<1>,5|C<3>}	110.4647	0.113	4	110.4647	0.013	4	110.4647	0.013	4	109.8845	0.829	6	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	3:4:4:2:	4:3:	4:4:1:1:	C[6,6a]-3:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6])	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N)	C[6](C[6,6]C[6,6a]C[6]S[6])(C[6]N[6]HH)(H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,5|H<1>}	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N){2|C<3>,3|C<4>,3|H<1>}	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>}	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:4:2:	4:3:	4:4:1:1:	C[6]-4:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)3(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]N[6]N)	C[6](C[6,6]C[6]2S[6])(C[6]N[6]HH)(H)2	C[6,6](C[6]C[6]HH)3(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,6|H<1>}	S[6](C[6,6]C[6]3)(C[6]N[6]N){3|C<4>,6|H<1>}	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>}	106.6750	0.107	4	107.2082	0.886	8	107.2082	0.886	8	107.2082	0.886	8	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6,6]	S[6]	C[6]	4:4:4:2:	4:3:	4:4:1:1:	C[6]-4:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6,6](C[6]C[6]HH)3(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]N[6]N)	C[6](C[6,6]C[6]2S[6])(C[6]N[6]HH)(H)2	C[6,6](C[6]C[6]HH)3(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,6|H<1>}	S[6](C[6,6]C[6]3)(C[6]N[6]N){3|C<4>,7|H<1>}	C[6](C[6,6]C[6]2S[6])(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>,5|H<1>}	107.7415	1.140	4	107.2082	0.886	8	107.2082	0.886	8	107.2082	0.886	8	108.1658	2.595	16	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[3x6]	4:2:1:1:	3:4:	4:4:4:2:	C[3x6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[4,6,6]-4:C[6,6]-4:C[6]-4:S[6]-2:	C[6](C[3x6]C[4,6,6]C[6,6]S[6])(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[3x6]HH)	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6])	C[6](C[3x6]C[4,6,6]C[6,6]S[6])(S[6]C[5,6])(H)2{1|C<3>,1|S<2>,3|C<4>,3|H<1>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[3x6]HH){1|C<3>,2|C<4>,2|S<2>}	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6]){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	114.9665	0.494	2	114.9665	0.244	2	114.9665	0.244	2	114.9665	0.244	2	114.9665	0.244	2	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	3:4:	4:4:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[5a,6])(H)2	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]O[6]CC)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[5a,6])(H)2{1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]O[6]CC)(C[6]S[6]HH)(H){4|C<3>}	116.9720	0.000	1	116.9720	0.000	1	116.9720	0.000	1	114.6147	4.495	3	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	3:4:	4:4:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6a]C[6]H)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6,6a])(H)2{1|H<1>,2|C<4>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6a]C[6]H)(C[6]S[6]HH)(H){2|H<1>,6|C<3>}	112.8640	0.000	1	112.8640	0.000	1	113.4360	0.654	2	114.6147	4.495	3	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	3:4:	4:4:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)	C[6,6](C[6,6]C[6,6a]O[6]N)(C[6]C[6,6a]CH)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6,6a])(H)2{1|C<2>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6a]O[6]N)(C[6]C[6,6a]CH)(C[6]S[6]HH)(H){4|C<3>}	114.0080	0.000	1	114.0080	0.000	1	113.4360	0.654	2	114.6147	4.495	3	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:3:	4:4:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]N[6,6]N)	C[6,6](C[6,6]N[6,6]HH)(C[6]C[6]HH)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>}	S[6](C[6]C[6,6]HH)(C[6]N[6,6]N){1|H<1>,3|C<4>}	C[6,6](C[6,6]N[6,6]HH)(C[6]C[6]HH)(C[6]S[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	115.8135	0.496	2	115.8135	0.246	2	115.8135	0.246	2	115.8135	0.246	2	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:3:	4:4:4:4:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[6]3)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]S[6]C)	C[6,6](C[6]S[6]HH)4	C[6](C[6,6]C[6]3)(S[6]C[6])(H)2{1|C<3>,3|S<2>,6|H<1>}	S[6](C[6]C[6,6]HH)(C[6]S[6]C){3|C<4>}	C[6,6](C[6]S[6]HH)4{2|C<3>}	114.6460	0.735	2	114.6460	0.541	2	114.6460	0.541	2	114.6460	0.541	2	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:2:3:1:	3:4:	3:4:4:4:	C[6,6]-4:S[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:	N[6]-3:C[6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6]CH)	C[6,6](N[6]N[5a,6]H)(C[6]C[6]HH)2(C[6]S[6]CH)	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>}	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6]CH){1|C<3>,1|N<3>,2|C<4>,2|N<2>}	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>}	113.0385	0.237	2	113.0385	0.056	2	113.0385	0.056	2	113.0385	0.056	2	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6]	4:3:2:1:	3:4:	4:4:3:1:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-3:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6a]S[6]H)(C[6]O[6]O)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6a]S[6]H)(C[6]O[6]O)(H){1|H<1>,5|C<3>}	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1	112.3420	0.000	1	114.3182	2.440	10	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|Br<1>,1|C<3>,2|H<1>,2|S<2>}	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	113.3090	1.054	2	113.2806	1.097	12	113.5616	1.575	16	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){1|C<3>,2|S<2>,3|H<1>}	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	112.9375	0.432	4	113.2806	1.097	12	113.5616	1.575	16	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH){2|C<3>,2|H<1>,2|S<2>}	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	113.4998	1.389	6	113.2806	1.097	12	113.5616	1.575	16	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{1|C<3>,1|S<2>}	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH){1|S<2>,2|C<3>,2|H<1>}	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	113.9890	2.134	2	113.9890	4.554	2	113.5616	1.575	16	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	S[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH){2|C<3>,2|H<1>,2|S<2>}	C[6](S[6]C[5a,6])(C[6]S[6]HH)(H)2{1|C<3>,1|S<2>}	114.8205	1.587	2	114.8205	2.520	2	113.5616	1.575	16	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2	S[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH){1|S<2>,2|H<1>,3|C<3>}	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2{2|C<3>}	114.3800	1.853	2	114.3800	3.432	2	113.5482	2.947	4	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	S[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2{2|C<3>}	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH){1|S<2>,2|H<1>,3|C<3>}	C[6](S[6]C[6,6a])(C[6]S[6]HH)(H)2{2|C<3>}	112.7165	1.626	2	112.7165	2.643	2	113.5482	2.947	4	113.5590	1.709	20	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:3:4:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-3:C[6]-4:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]2H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]C[6])(C[6]C[6,6a]O)(C[6]S[6]HH)(H)	C[6](S[6]C[6,6a])(C[6]C[6]2H)(H)2{1|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]C[6])(C[6]C[6,6a]O)(C[6]S[6]HH)(H){1|C<4>,5|C<3>}	113.4130	0.000	1	113.4130	0.000	1	113.4130	0.000	1	113.4130	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)	C[6](C[6]N[5a,6]O)(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<3>,1|O<1>}	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>}	C[6](C[6]N[5a,6]O)(C[6]S[6]HH)(H)2{2|C<3>}	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	112.0960	1.996	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]HH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](N[6]C[6,6a]S)(C[6]S[6]HH)(H)2	C[6](S[6]C[6,6a])(C[6]N[6]HH)(H)2{1|S<4>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|N<3>,2|C<3>,3|H<1>}	C[6](N[6]C[6,6a]S)(C[6]S[6]HH)(H)2{2|C<3>}	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	112.0960	1.996	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:3:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6]-4:C-3:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]CH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	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{1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<2>,1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H){2|C<3>}	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:4:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:C-4:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H)	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2{3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H){2|C<3>}	113.6360	0.748	2	113.6360	0.560	2	114.4415	0.686	6	114.4415	0.686	6	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:4:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:C-4:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CC[6a]CH)(H)	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2{3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CC[6a]CH)(H){2|C<3>}	114.6205	0.196	2	114.6205	0.038	2	114.4415	0.686	6	114.4415	0.686	6	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	3:4:4:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:C-4:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CH3)(H)	C[6](S[6]C[6,6a])(C[6]C[6]CH)(H)2{3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CH3)(H){4|C<3>}	115.0680	0.827	2	115.0680	0.684	2	114.4415	0.686	6	114.4415	0.686	6	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)	C[6](C[6]C[5a,6]HH)(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]S[6]HH)(H)2{2|C<3>}	113.7080	0.000	1	113.7080	0.000	1	112.9970	1.011	2	112.9970	1.011	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2	S[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)	C[6](C[6]C[5a,6]HH)(C[6]S[6]HH)(H)2	C[6](S[6]C[5a,6])(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|S<2>}	112.2860	0.000	1	112.2860	0.000	1	112.9970	1.011	2	112.9970	1.011	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:2:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)	C[6](C[6]N[5a,6]CH)(C[6]S[6]HH)(OH)(H)	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2{1|C<4>,1|H<1>,1|N<2>,1|N<3>}	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]N[5a,6]CH)(C[6]S[6]HH)(OH)(H){2|C<3>}	114.5560	0.000	1	114.5560	0.000	1	113.8360	0.288	4	113.8360	0.288	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:2:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)	C[6](C[6]N[5a,6]C[6a]H)(C[6]S[6]HH)(OH)(H)	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2{1|C<3>,1|H<1>,1|N<2>,1|N<3>}	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6]S[6]HH)(OH)(H){4|C<3>}	113.4740	0.291	2	113.4740	0.085	2	113.8360	0.288	4	113.8360	0.288	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:2:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)	C[6](C[6]N[5a,6]HH)(C[6]S[6]HH)(OH)(H)	C[6](S[6]C[5a,6])(C[6]C[6]HO)(H)2{1|N<2>,1|N<3>,2|H<1>}	S[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]N[5a,6]HH)(C[6]S[6]HH)(OH)(H){2|C<3>}	113.8400	0.000	1	113.8400	0.000	1	113.8360	0.288	4	113.8360	0.288	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:3:1:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HN)(H)2	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(NOO)(H)	C[6](S[6]C[5a,6])(C[6]C[6]HN)(H)2{1|H<1>,1|N<3>,2|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(NOO)(H){4|C<3>}	113.8060	0.000	1	113.8060	0.000	1	113.8060	0.000	1	113.8060	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:4:1:	S[6]-2:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:N-4:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HN)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6]C[6,6a]HH)(C[6]S[6]HH)(NH3)(H)	C[6](S[6]C[6,6a])(C[6]C[6]HN)(H)2{2|C<3>,2|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]S[6]HH)(NH3)(H){2|C<3>}	109.3275	0.258	2	109.3275	0.067	2	109.3275	0.067	2	109.3275	0.067	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:1:1:	3:4:	4:4:4:3:	S[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:C-4:C-3:	C[6](S[6]C[5a,6])(C[6]C[6]CC)(H)2	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	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{1|H<1>,1|N<3>,2|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO){1|S<2>,3|C<3>}	114.7410	0.000	1	114.7410	0.000	1	114.7410	0.000	1	114.7410	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:2:1:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:O-2:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[5a,6])(C[6]C[6]HH)(OH)(H)	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HO)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HO)(H)2	C[6](S[6]C[5a,6])(C[6]C[6]HH)(OH)(H){1|H<1>,1|N<3>,2|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HO){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HO)(H)2{1|S<2>,3|C<3>}	111.9280	1.300	2	111.9280	1.689	2	111.9280	1.689	2	111.9280	1.689	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:3:1:	3:4:	3:4:4:4:	S[6]-2:C[6]-4:C-3:H-1:	C[5a,6]-3:C[6]-4:	N[6]-3:C[6]-4:C-4:C-4:	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H)	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)	C[6](N[6]N[5a,6]H)(C[6]S[6]CH)(CH3)2	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>}	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH){1|C<3>,1|N<3>,2|C<4>,2|N<2>}	C[6](N[6]N[5a,6]H)(C[6]S[6]CH)(CH3)2{1|C<3>,1|N<2>}	112.2420	0.000	1	112.2420	0.000	1	112.2420	0.000	1	112.2420	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	O[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[5a]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](O[6]C[6,6a])(C[6]S[6]CH)(H)2	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[5a]HH)(H){2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C[6](O[6]C[6,6a])(C[6]S[6]CH)(H)2{2|C<3>}	109.3067	0.319	3	109.3067	0.102	3	109.2373	0.087	4	109.2373	0.087	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:1:	3:4:	2:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	O[6]-2:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[6a]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](O[6]C[6,6a])(C[6]S[6]CH)(H)2	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[6a]HH)(H){2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C[6](O[6]C[6,6a])(C[6]S[6]CH)(H)2{2|C<3>}	109.0290	0.000	1	109.0290	0.000	1	109.2373	0.087	4	109.2373	0.087	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]CH)(H)2	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]C[6])(C[6]S[6]CH)(H)2{4|C<3>}	113.6510	0.000	1	113.6510	0.000	1	111.7490	7.235	2	111.7490	7.235	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](C[6]C[6,6a]O)(C[6]S[6]CH)(H)2	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){1|O<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]O)(C[6]S[6]CH)(H)2{2|C<3>}	109.8470	0.000	1	109.8470	0.000	1	111.7490	7.235	2	111.7490	7.235	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:1:	3:4:	3:4:4:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6]-4:C-4:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H)	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H){1|S<4>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H){2|C<3>}	112.8210	0.662	2	112.8210	0.438	2	112.8210	0.438	2	112.8210	0.438	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:4:	3:4:	3:4:2:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6]-4:C-2:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CH3)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)	C[6](N[6]C[6,6a]H)(C[6]S[6]CC)(CN)(H)	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CH3)2{1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]H)(C[6]S[6]CC)(CN)(H){2|C<3>}	108.3510	0.000	1	108.3510	0.000	1	108.3510	0.000	1	108.3510	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2{1|C<4>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2{4|C<3>}	107.0962	0.631	4	107.0962	0.398	4	107.5462	0.727	6	107.5462	0.727	6	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	2:4:4:4:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CC)	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2{1|C<4>,3|C<3>}	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CC){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]C)(C[6]S[6]CC)(H)2{4|C<3>}	108.4460	0.106	2	108.4460	0.011	2	107.5462	0.727	6	107.5462	0.727	6	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:1:	3:4:	4:4:1:1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]S[6]H)(H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HH)(H){3|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]S[6]H)(H)2{6|C<3>}	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	110.8940	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:1:	3:4:	4:4:3:1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	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){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	110.1730	0.049	2	110.1730	0.002	2	110.1730	0.002	2	109.1589	4.560	7	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:1:	3:4:	4:4:3:1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]CH)(NOO)(H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|C<4>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]CH)(NOO)(H){4|C<3>}	109.9290	0.000	1	109.9290	0.000	1	108.7532	6.119	5	109.1589	4.560	7	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:1:	3:4:	4:4:3:1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(NOO)(H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(NOO)(H){4|C<3>}	106.9100	1.322	2	106.9100	1.748	2	108.7532	6.119	5	109.1589	4.560	7	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:1:	3:4:	4:4:3:1:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:N-3:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(NOO)(H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(NOO)(H){4|C<3>}	110.0085	3.376	2	110.0085	11.400	2	108.7532	6.119	5	109.1589	4.560	7	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:2:4:4:	3:4:	4:4:3:1:	C[5a]-3:S[6]-2:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6](C[5a]C[5a,6a]C[5a])(S[6]C[6,6a])(C[6]C[6]CH)(CF3)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)	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){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H){4|C<3>}	112.9560	0.453	2	112.9560	0.205	2	112.9560	0.205	2	112.9560	0.205	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:4:2:1:	3:4:	4:2:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(S[6]C[5,6])(H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H){1|S<2>,2|H<1>,3|C<3>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6]H){2|H<1>,2|S<2>,3|C<3>}	C[6](C[6]C[6a]S[6]H)(S[6]C[5,6])(H)2{1|S<2>,3|C<3>}	115.5160	0.000	1	115.5160	0.000	1	115.5160	0.000	1	115.5160	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:4:2:1:	3:4:	4:4:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]CO)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	S[6](C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]CO)(H)2{1|H<1>,4|C<3>}	110.8740	0.000	1	110.8740	0.000	1	110.8740	0.000	1	110.8740	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:3:	4:3:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]O)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N){2|H<1>,4|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]N[6]O)(H)2{4|C<3>}	107.9890	0.195	3	107.9890	0.038	3	107.9890	0.038	3	107.9890	0.038	3	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:3:	4:4:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])	C[6](C[6]C[6a]S[6]H)(C[6]N[6]CO)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6]){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]N[6]CO)(H)2{3|C<3>}	109.6030	0.000	1	109.6030	0.000	1	109.6930	0.079	4	109.6930	0.079	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:3:	4:4:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]S[6]H)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){2|N<3>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]S[6]H)(H)2{1|H<1>,5|C<3>}	109.7230	0.337	3	109.7230	0.114	3	109.6930	0.079	4	109.6930	0.079	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	3:3:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]S[6]HH)(H)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(H)2{5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]S[6]HH)(H){2|H<1>,4|C<3>}	112.8185	0.370	2	112.8185	0.137	2	112.8185	0.137	2	112.8185	0.137	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	S[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](S[6]C[5,6]Cu)(C[6]S[6]HH)(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|Cu<4>,1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,1|S<2>,1|S<3>,2|H<1>}	C[6](S[6]C[5,6]Cu)(C[6]S[6]HH)(H)2{1|C<3>,1|S<2>}	114.0270	0.000	1	114.0270	0.000	1	114.0270	0.000	1	115.4715	4.173	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6](C[6]C[5a,6]HH)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[5a,6,6a]N[6a])(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]S[6]HH)(H)2	C[6](C[6]C[5a,6]HH)(S[6]C[6,6a])(H)2{1|N<2>,2|C<3>}	S[6](C[6,6a]C[5a,6,6a]N[6a])(C[6]C[6]HH){2|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]S[6]HH)(H)2{1|H<1>,1|N<3>,2|C<3>}	116.9160	0.000	1	116.9160	0.000	1	116.9160	0.000	1	115.4715	4.173	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	3:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6](C[6]C[6a]S[6]H)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H)	C[6](C[6]C[6a]S[6]H)(S[6]C[5,6])(H)2{1|S<2>,3|C<3>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|H<1>,2|C<3>,2|S<2>}	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H){1|S<2>,2|H<1>,3|C<3>}	119.9780	0.000	1	119.9780	0.000	1	119.9780	0.000	1	119.9780	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{2|C<3>}	S[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH){1|C<3>,1|O<1>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{2|C<3>}	114.2460	0.000	1	114.2460	0.000	1	115.5047	11.905	752	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	115.5316	3.434	701	115.5176	11.739	707	115.5047	11.905	752	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	113.8873	1.790	6	115.5176	11.739	707	115.5047	11.905	752	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]Se[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|Se<2>,1|C<3>}	S[6](C[5,6]C[5,6]Se[5])(C[6]C[6]HH){1|Se<2>,1|C<3>,1|S<2>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(H)2{1|Se<2>,1|C<3>}	115.3254	3.886	44	115.3254	15.099	44	115.5047	11.905	752	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{2|C<3>}	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{2|C<3>}	113.4920	0.677	2	113.4920	0.459	2	113.4920	0.459	2	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:C[6]-2:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5a]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(C[6]S[6])(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>}	S[6](C[6]C[5a]S[6])(C[6]C[6]HH){1|C<2>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(C[6]S[6])(H)2{1|C<3>}	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6](C[6]O[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(S[6]C[6])(H)2{2|C<3>}	S[6](C[6]C[6a]C[6])(C[6]C[6]HH){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{2|C<3>}	109.3370	0.152	3	109.3370	0.023	3	109.3370	0.023	3	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5]C[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>}	S[6](C[6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|H<1>,2|C<3>}	116.1380	0.000	1	116.1380	0.000	1	116.1380	0.000	1	115.4731	11.962	759	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C[5]-3:H-1:	C[6](C[6]C[5]S[6]H)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(C[5]C[5]2)(H)	C[6](C[6]C[5]S[6]H)(S[6]C[5,6])(H)2{1|C<4>,1|S<2>,2|C<3>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|H<1>,2|C<3>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<3>,1|S<2>,3|C<4>}	115.2390	0.000	1	115.2390	0.000	1	115.2390	0.000	1	115.2390	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	115.6480	0.884	8	115.6480	0.781	8	115.9376	6.936	11	115.9376	6.936	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	123.0150	0.000	1	123.0150	0.000	1	115.9376	6.936	11	115.9376	6.936	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	112.6080	0.000	1	112.6080	0.000	1	115.9376	6.936	11	115.9376	6.936	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H){1|C<3>,1|S<2>}	114.5070	0.000	1	114.5070	0.000	1	115.9376	6.936	11	115.9376	6.936	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:3:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5]-4:C[6]-3:C[6]-4:H-1:	C[6](C[6]C[5]C[6]H)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[5]C[5,6a]C[5]C)(C[6]C[6,6a]C)(C[6]S[6]HH)(H)	C[6](C[6]C[5]C[6]H)(S[6]C[6,6a])(H)2{6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5]C[5,6a]C[5]C)(C[6]C[6,6a]C)(C[6]S[6]HH)(H){1|N<3>,1|O<1>,4|C<3>}	113.5830	0.000	1	113.5830	0.000	1	113.5830	0.000	1	113.5830	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{2|H<1>,2|N<3>}	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(H)2{2|C<3>}	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(S[6]C[5a,6])(H)2	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)	C[6](C[5,6]C[5a,6]C[5]O[5])(C[6]S[6]HH)(H)2	C[6](C[6]C[5,6]HH)(S[6]C[5a,6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<2>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5a,6]C[5]O[5])(C[6]S[6]HH)(H)2{2|H<1>,4|C<3>}	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)	C[6](C[6]N[6,6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	S[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]S[6]HH)(H)2{2|C<3>}	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]N[5a,6]N[6])(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6,6a])(H)2{2|C<3>,2|N<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6,6]C[6,6a]N[5a,6]N[6])(C[6]S[6]HH)(H)2{1|H<1>,1|N<2>,4|C<3>}	110.3010	0.000	1	110.3010	0.000	1	110.3010	0.000	1	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[6]C[5]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>}	114.4778	0.805	24	114.4778	0.649	24	114.6127	1.486	47	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5a]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[6]C[5a]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>}	114.9332	1.314	22	114.9332	1.725	22	114.6127	1.486	47	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]N[6])(C[6]C[6]HH)	C[6](C[6]N[6]CO)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>}	S[6](C[6]C[6a]N[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]N[6]CO)(C[6]S[6]HH)(H)2{1|C<3>}	110.8010	0.000	1	110.8010	0.000	1	114.6127	1.486	47	114.4732	1.947	51	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2{2|H<1>,2|N<3>}	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H){1|C<3>,1|N<2>}	114.4550	0.000	1	113.3102	0.719	5	113.3102	0.719	5	113.3102	0.719	5	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2{2|H<1>,2|N<3>}	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H){2|C<3>}	112.8427	0.649	3	113.3102	0.719	5	113.3102	0.719	5	113.3102	0.719	5	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH)	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[5,6])(H)2{2|H<1>,2|N<3>}	S[6](C[5,6]N[5,6]N[5])(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<4>,2|N<2>}	C[6](C[6]N[5,6]HH)(C[6]S[6]HH)(OH)(H){1|C<3>,1|N<2>}	113.5680	0.000	1	113.3102	0.719	5	113.3102	0.719	5	113.3102	0.719	5	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:4:4:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:C[6]-4:C-4:C-4:	C[6](C[6]C[6]CC)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6])(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(C[6]S[6]HH)(CCHH)(CH3)	C[6](C[6]C[6]CC)(S[6]C[6])(H)2{1|H<1>,3|C<3>}	S[6](C[6]C[6a]C[6])(C[6]C[6]HH){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]C[6a]C[6]H)(C[6]S[6]HH)(CCHH)(CH3){1|H<1>,3|C<3>}	114.1475	0.310	2	114.1475	0.096	2	114.1475	0.096	2	114.1475	0.096	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	3:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]S)	C[6](C[6a]C[6a]N[6a])(C[6]S[6]HH)2(H)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(H)2{1|C<3>,1|N<2>,1|S<1>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]S){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6a]C[6a]N[6a])(C[6]S[6]HH)2(H){1|H<1>,3|C<3>}	114.7267	0.863	4	114.7267	0.744	4	114.7267	0.744	4	114.7267	0.744	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:O[6]-2:H-1:H-1:	C[6](C[6]O[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]C)	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(S[6]C[6])(H)2{2|C<3>}	S[6](C[6]C[6]HH)(C[6]C[6]C){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>}	109.9943	0.356	3	109.9943	0.126	3	109.9943	0.126	3	114.1495	9.763	36	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]C)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>}	S[6](C[6]C[6]HH)(C[6]C[6]C){1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>}	113.4600	1.782	2	113.4600	3.175	2	114.5273	8.905	33	114.1495	9.763	36	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]N)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|N<2>}	S[6](C[6]C[6]HH)(C[6]C[6]N){1|N<2>,1|S<2>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|N<2>}	111.2680	0.000	1	111.2680	0.000	1	114.5273	8.905	33	114.1495	9.763	36	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]S)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>}	S[6](C[6]C[6]HH)(C[6]C[6]S){2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>}	114.7802	3.143	22	114.7802	9.879	22	114.5273	8.905	33	114.1495	9.763	36	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]Se)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|Se<2>,1|C<3>}	S[6](C[6]C[6]HH)(C[6]C[6]Se){1|Se<2>,1|S<2>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|Se<2>,1|C<3>}	114.5060	2.928	8	114.5060	8.574	8	114.5273	8.905	33	114.1495	9.763	36	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]C)	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|N<3>,1|O<1>}	S[6](C[6]C[6]HH)(C[6]N[6]C){1|C<3>,3|H<1>}	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2{1|C<3>,1|H<1>}	111.7860	1.681	2	111.7860	2.827	2	111.7860	1.414	3	111.7860	1.414	3	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]N)	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<2>,1|N<3>,1|O<1>}	S[6](C[6]C[6]HH)(C[6]N[6]N){1|C<3>,3|H<1>}	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2{1|C<3>,1|H<1>}	111.7860	0.000	1	111.7860	0.000	1	111.7860	1.414	3	111.7860	1.414	3	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:3:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]C)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CH3)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<1>}	S[6](C[6]C[6]HH)(C[6]C[6]C){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(CH3)(H){1|C<3>,1|H<1>}	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]N)	C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]C[6]N){1|C<2>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2{1|C<2>,1|C<3>}	111.5450	0.000	1	111.5450	0.000	1	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]N)	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<2>,1|N<3>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|H<1>}	112.4850	0.000	1	112.7403	0.850	4	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]N)	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{2|H<1>,2|N<3>}	S[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|H<1>}	112.8253	1.110	3	112.7403	0.850	4	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]S)	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<2>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]N[6]S){1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>}	111.2860	0.348	2	111.0080	0.218	6	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]S)	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<3>,1|S<1>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]N[6]S){1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|N<3>}	111.5410	0.000	1	111.0080	0.218	6	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]N[6]S)	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<3>,1|S<1>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]N[6]S){2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>}	110.6450	0.262	3	111.0080	0.218	6	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]C)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]C){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>}	116.7091	2.807	8	116.0915	7.827	10	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]C)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<3>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]C){1|Pd<4>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|Pd<4>,1|C<3>}	113.6210	0.206	2	116.0915	7.827	10	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]N)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|N<3>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]N){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>}	115.6226	2.091	16	115.6226	4.372	16	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]S)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|S<1>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]S){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<3>}	115.1260	1.631	4	115.1260	2.659	4	114.6325	7.207	41	114.6325	7.207	41	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:3:	4:4:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]C)	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{1|H<1>,1|N<3>,2|C<3>}	S[6](C[6]C[6]HH)(C[6]C[6]C){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H){2|C<3>}	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:2:1:	4:3:	3:4:3:4:	C[6]-4:S[6]-2:S-2:H-1:	C[6]-4:C[6]-3:	C[6a]-3:C[6]-4:C[6]-3:C-4:	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H)	S[6](C[6]C[6]HS)(C[6]O[6]C)	C[6](C[6a]C[6a]2)(C[6]S[6]HS)(C[6]O[6]O)(CCHH)	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H){1|O<1>,1|O<2>,3|C<3>}	S[6](C[6]C[6]HS)(C[6]O[6]C){1|C<4>,2|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>}	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:2:1:	4:3:	4:2:2:1:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H)	S[6](C[6]C[6]S[6]H)(C[6]C[6]H)	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H)	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H){1|H<1>,1|S<2>,2|C<3>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]H){2|H<1>,3|S<2>}	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H){1|H<1>,1|S<2>,2|C<3>}	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:3:1:	3:4:	3:3:4:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|N<3>,2|H<1>,3|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>}	111.7400	0.000	1	111.5215	0.095	2	111.5215	0.095	2	111.5215	0.095	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:3:1:	3:4:	3:3:4:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]S[6]CH)(H)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|N<3>,2|H<1>,3|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>}	111.3030	0.000	1	111.5215	0.095	2	111.5215	0.095	2	111.5215	0.095	2	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:3:1:	3:4:	3:3:4:4:	C[6]-4:S[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:	N[6]-3:C[6a]-3:C[6]-4:C-4:	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H)	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH)	C[6](N[6]N[5a,6]H)(C[6a]C[6a]2)(C[6]S[6]CH)(CH3)	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>}	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]CH){1|C<4>,1|N<3>,2|C<3>,2|N<2>}	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>}	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:3:1:	3:4:	3:4:4:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6,6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H)	S[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CH)	C[6](C[5a,6]C[5a,6,6a]C[5a])(C[6]S[6]CH)(CH3)(H)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H){3|C<3>}	S[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]CH){1|C<4>,2|H<1>,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>}	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:3:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C[5]-3:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(C[5]C[5]2)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[5]C[6]H)	C[6](C[6]C[5]S[6]H)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<3>,1|S<2>,3|C<4>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[5]C[6]H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[6](C[6]C[5]S[6]H)(S[6]C[5,6])(H)2{1|C<4>,1|S<2>,2|C<3>}	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	112.7570	1.612	8	112.7570	2.600	8	113.6735	7.351	11	113.6735	7.351	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	120.6340	0.000	1	120.6340	0.000	1	113.6735	7.351	11	113.6735	7.351	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	113.6620	0.000	1	113.6620	0.000	1	113.6735	7.351	11	113.6735	7.351	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(H)2{1|C<3>,1|S<2>}	114.0570	0.000	1	114.0570	0.000	1	113.6735	7.351	11	113.6735	7.351	11	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	112.4854	1.322	5	112.4854	1.747	5	113.4206	6.251	186	113.4206	6.251	186	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	113.4728	2.527	177	113.4728	6.384	177	113.4206	6.251	186	113.4206	6.251	186	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	3:4:	4:2:4:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H)	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	112.2810	2.301	4	112.2810	5.297	4	113.4206	6.251	186	113.4206	6.251	186	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:3:	4:2:4:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:S[6]-2:C-4:H-1:	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]C[6]S)	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H)	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[6]C[6]CH)(C[6]C[6]S){1|C<4>,1|H<1>,2|S<2>}	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H){1|C<3>,1|S<2>}	112.5506	1.253	24	112.5506	1.570	24	112.5506	1.570	24	112.5506	1.570	24	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:3:	4:3:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]N[6]O)	C[6](C[6]S[6]CH)(C[6]N[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|N<3>,2|O<1>}	S[6](C[6]C[6]CH)(C[6]N[6]O){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]S[6]CH)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>}	108.6570	0.000	1	108.6570	0.000	1	108.6570	0.000	1	108.6570	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CF3)(H)	S[6](C[6]C[6]CH)(C[6]N[6]N)	C[6](C[6]C[6a]N[6]C)(C[6]S[6]CH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	S[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,2|H<1>}	C[6](C[6]C[6a]N[6]C)(C[6]S[6]CH)(H)2{3|C<3>}	112.1245	1.609	2	112.1245	2.588	2	112.2957	0.903	4	112.2957	0.903	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]S[6]C)	C[6](C[6]S[6]CH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|S<3>}	S[6](C[6]C[6]CH)(C[6]S[6]C){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]S[6]CH)2(H)2{1|C<3>,1|O<1>}	112.4670	0.059	2	112.4670	0.004	2	112.2957	0.903	4	112.2957	0.903	4	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:4:	3:4:	4:3:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6]-3:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2	S[6](C[6]C[6a]C[6])(C[6]C[6]CC)	C[6](C[6]S[6]CC)(C[6]C[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2{1|O<1>,2|C<3>}	S[6](C[6]C[6a]C[6])(C[6]C[6]CC){2|H<1>,4|C<3>}	C[6](C[6]S[6]CC)(C[6]C[6]O)(H)2{2|C<3>}	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:2:4:4:	4:3:	4:4:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6]-4:C[6]-3:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2	S[6](C[6]C[6]CC)(C[6]C[6]S)	C[6](C[6]C[6]HH)(C[6]S[6]CC)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[6]C[6]CC)(C[6]C[6]S){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CC)(H)2{2|C<3>}	108.1330	0.000	1	108.1330	0.000	1	108.1330	0.000	1	108.1330	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP2_SP3	C[6]	S[6]	C[6]	4:4:2:1:	3:4:	4:4:2:1:	C[6]-4:C[5]-4:S[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[5]-4:S[6]-2:H-1:	C[6](C[6]C[5]S[6]H)(C[5]C[5]2Fe)(S[6]C[5,6])(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[5]C[6]H)	C[6](C[6]C[5]S[6]H)(C[5]C[5]2Fe)(S[6]C[5,6])(H)	C[6](C[6]C[5]S[6]H)(C[5]C[5]2Fe)(S[6]C[5,6])(H){1|Fe<10>,1|C<3>,1|S<2>,2|H<1>,4|C<4>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[5]C[6]H){1|Fe<10>,1|C<3>,1|H<1>,2|S<2>,3|C<4>}	C[6](C[6]C[5]S[6]H)(C[5]C[5]2Fe)(S[6]C[5,6])(H){1|Fe<10>,1|C<3>,1|S<2>,2|H<1>,4|C<4>}	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	114.6847	11.133	1234	114.5449	11.600	1286
466	286	466	6:SP3_SP3_SP3	C[3x6]	S[6,6]	C[6,6]	4:2:2:1:	4:4:	4:4:1:1:	C[6,6]-4:S[6,6]-2:S[6,6]-2:H-1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[3x6]-4:H-1:H-1:	C[3x6](C[6,6]C[3x6]HH)(S[6,6]C[3x6])2(H)	S[6,6](C[3x6]C[6,6]S[6,6]H)2	C[6,6](C[3x6]C[6,6]2C)(C[3x6]S[6,6]2H)(H)2	C[3x6](C[6,6]C[3x6]HH)(S[6,6]C[3x6])2(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	S[6,6](C[3x6]C[6,6]S[6,6]H)2{2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2C)(C[3x6]S[6,6]2H)(H)2{2|C<4>,4|H<1>}	111.3981	0.414	12	111.3981	0.171	12	111.3981	0.171	12	111.3981	0.171	12	111.3981	0.171	12	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6,6]	C[6]	3:4:2:1:	4:4:	4:3:1:1:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H)	S[6,6](C[6,6]C[6,6a]C[6]H)2	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){1|C<4>,1|H<1>,4|C<3>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|Br<1>,2|C<3>,2|H<1>,2|N<2>}	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>}	110.4957	0.656	6	110.6930	0.471	13	110.6930	0.471	13	110.4892	0.699	15	110.4892	0.699	15	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6,6]	C[6]	3:4:2:1:	4:4:	4:3:1:1:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]BrH)(S[6,6]C[6,6])(H)	S[6,6](C[6,6]C[6,6a]C[6]H)2	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){1|C<4>,1|H<1>,4|C<3>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|Br<1>,2|C<3>,2|H<1>,2|N<2>}	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>}	110.8621	0.714	7	110.6930	0.471	13	110.6930	0.471	13	110.4892	0.699	15	110.4892	0.699	15	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6,6]	C[6]	3:4:2:1:	4:4:	4:3:1:1:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:H-1:H-1:	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(S[6,6]C[6,6])(H)	S[6,6](C[6,6]C[6,6a]C[6]H)2	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)2	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(S[6,6]C[6,6])(H){1|C<4>,1|H<1>,4|C<3>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|C<3>,2|N<2>,4|H<1>}	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)2{1|C<4>,1|H<1>,2|C<3>,2|N<2>}	109.1645	0.288	2	109.1645	0.083	2	109.1645	0.083	2	110.4892	0.699	15	110.4892	0.699	15	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:2:2:1:	4:4:	4:4:2:1:	C[6,6]-4:O[6]-2:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H)	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|S<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H){1|O<2>,2|C<4>,3|H<1>}	114.3460	0.000	1	114.3460	0.000	1	114.3460	0.000	1	114.3460	0.000	1	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:2:4:1:	4:4:	4:4:2:1:	C[6,6]-4:S[6]-2:C[6]-4:H-1:	C[5,6,6]-4:C[6,6]-4:	C[5,6,6]-4:C[6,6]-4:O-2:H-1:	C[6,6](C[6,6]C[5,6,6]HO)(S[6]C[5,6,6])(C[6]C[6]HH)(H)	S[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6]C[6,6]C[6]H)	C[6,6](C[5,6,6]N[5,6,6]C[5,6]H)(C[6,6]C[6]S[6]H)(OH)(H)	C[6,6](C[6,6]C[5,6,6]HO)(S[6]C[5,6,6])(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	S[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6]C[6,6]C[6]H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[5,6,6]N[5,6,6]C[5,6]H)(C[6,6]C[6]S[6]H)(OH)(H){2|C<3>,2|C<4>,3|H<1>}	111.1382	0.414	5	111.1382	0.171	5	111.1382	0.171	5	111.1382	0.171	5	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:3:2:1:	4:4:	4:4:4:1:	C[6,6]-4:C[6]-3:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6a]H)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6,6a]H)(S[6]C[6])(H){3|C<3>,3|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	122.0460	2.731	2	122.0460	7.458	2	122.0460	7.458	2	122.0460	7.458	2	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:4:	4:2:2:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:S[6]-2:H-1:	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H)	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(S[6]C[6])(H){1|O<2>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<2>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:4:	4:4:1:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:H-1:H-1:	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]S[6]H)(C[6,6]C[6]2H)(H)2	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]CH)(S[6]C[6])(H){1|O<1>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6,6]C[6]2H)(H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	111.1330	0.000	1	111.1330	0.000	1	111.1330	0.000	1	111.1330	0.000	1	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:4:	4:4:4:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:C[6]-4:H-1:	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH)	C[6,6](C[5,6]C[5,6]O[5]O)(C[6,6]C[6]S[6]H)(C[6]C[6]HH)(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(S[6]C[6])(H){2|C<4>,2|O<2>,6|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH){1|N<3>,3|C<4>,4|H<1>}	C[6,6](C[5,6]C[5,6]O[5]O)(C[6,6]C[6]S[6]H)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	110.2310	0.000	1	110.2310	0.000	1	110.2310	0.000	1	115.3783	53.384	3	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:4:	4:4:4:1:	C[6,6]-4:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]C[6])(H){1|O<2>,2|C<4>,7|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,6|H<1>}	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	115.3783	53.384	3	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6,6]	4:4:2:1:	4:4:	4:4:4:1:	C[6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(S[6]C[6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H)	C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2H)(S[6]C[6])(H){3|C<3>,3|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,5|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6]C[6,6a]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	123.7410	0.000	1	123.7410	0.000	1	123.7410	0.000	1	115.3783	53.384	3	114.1378	25.142	13	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:3:3:2:	4:4:	4:3:1:1:	C[6]-4:C[6]-3:C[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:H-1:H-1:	C[6,6](C[6]C[6]HH)(C[6]O[6]O)2(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]C[6]HH)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(H)2	C[6,6](C[6]C[6]HH)(C[6]O[6]O)2(S[6]C[6]){1|C<3>,1|C<4>,3|H<1>}	S[6](C[6,6]C[6]3)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|O<1>,2|O<2>}	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(H)2{2|C<4>,2|O<1>,2|O<2>}	110.4280	0.000	1	110.4280	0.000	1	110.4280	0.000	1	110.4280	0.000	1	110.1130	0.198	2	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6,6]	S[6]	C[6]	4:3:3:2:	4:4:	4:3:3:1:	C[6]-4:C[6]-3:C[6]-3:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6,6](C[6]C[6]CH)(C[6]O[6]O)2(S[6]C[6])	S[6](C[6,6]C[6]3)(C[6]C[6]HH)	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]){1|C<3>,1|C<4>,3|H<1>}	S[6](C[6,6]C[6]3)(C[6]C[6]HH){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	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>}	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	110.1130	0.198	2	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[3x6]	4:2:1:1:	4:4:	4:4:4:1:	C[3x6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[3x6]-4:C[4x6]-4:C[6]-4:H-1:	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2	S[6](C[6]C[3x6]HH)(C[6]C[6]HH)	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]O[6,6]2C[6])(C[6]S[6]HH)(H)	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2{2|C<4>,3|H<1>,3|O<2>}	S[6](C[6]C[3x6]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]O[6,6]2C[6])(C[6]S[6]HH)(H){3|H<1>,4|C<4>}	111.4620	0.000	1	111.4620	0.000	1	113.3470	7.106	2	113.5617	3.691	3	113.5617	3.691	3	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[3x6]	4:2:1:1:	4:4:	4:4:4:1:	C[3x6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[3x6]-4:C[4x6]-4:C[6]-4:H-1:	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2	S[6](C[6]C[3x6]HH)2	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[3x6]O[6,6]O)(C[6]S[6]HH)(H)	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2{2|C<4>,3|H<1>,3|O<2>}	S[6](C[6]C[3x6]HH)2{2|H<1>,3|C<4>}	C[3x6](C[3x6]C[3x6]O[6,6]H)(C[4x6]C[3x6]O[6,6]O)(C[6]S[6]HH)(H){2|H<1>,4|C<4>}	115.2320	0.000	1	115.2320	0.000	1	113.3470	7.106	2	113.5617	3.691	3	113.5617	3.691	3	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[3x6]	4:2:1:1:	4:4:	4:4:4:1:	C[3x6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[4x6]-4:C[3x6]-4:C[6]-4:H-1:	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2	S[6](C[6]C[3x6]HH)2	C[3x6](C[4x6]C[3x6]O[6,6]O)(C[3x6]O[6,6]2C)(C[6]S[6]HH)(H)	C[6](C[3x6]C[3x6]C[4x6]H)(S[6]C[6])(H)2{2|C<4>,2|H<1>,4|O<2>}	S[6](C[6]C[3x6]HH)2{2|H<1>,3|C<4>}	C[3x6](C[4x6]C[3x6]O[6,6]O)(C[3x6]O[6,6]2C)(C[6]S[6]HH)(H){1|H<1>,3|C<4>}	113.9910	0.000	1	113.9910	0.000	1	113.9910	0.000	1	113.5617	3.691	3	113.5617	3.691	3	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:4:	3:4:3:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6,6]-3:C[6]-4:C[6]-3:H-1:	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6,6](N[6,6]C[6]2)(C[6]S[6]HH)(C[6]N[6]O)(H)	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	S[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<3>,1|N<3>,3|H<1>}	C[6,6](N[6,6]C[6]2)(C[6]S[6]HH)(C[6]N[6]O)(H){1|O<1>,2|H<1>,3|C<4>}	112.7900	1.326	4	112.7900	1.757	4	112.7900	1.757	4	112.7900	1.757	4	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:4:	4:3:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6,6]-3:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2{1|C<4>,3|C<3>,3|H<1>}	S[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]2)(C[6]S[6]HH)(H){1|C<4>,1|H<1>,3|C<2>,3|C<3>}	113.2410	0.000	1	113.2410	0.000	1	113.2410	0.000	1	113.2410	0.000	1	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:4:	4:4:4:1:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)2	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]S[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6])(H)2{1|C<2>,1|C<4>,1|N<3>,5|H<1>}	S[6](C[6]C[6,6]HH)2{2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]CH)(C[6]N[6]HH)(C[6]S[6]HH)(H){1|H<1>,3|C<4>}	116.2605	0.752	2	116.2605	0.565	2	116.2605	0.565	2	116.2605	0.565	2	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:4:	4:4:4:4:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[6]3)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)	C[6,6](C[6]S[6]HH)4	C[6](C[6,6]C[6]3)(S[6]C[6,6])(H)2{2|C<4>,3|S<2>,6|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6,6](C[6]S[6]HH)4{2|C<4>}	115.5255	0.664	2	115.5255	0.441	2	115.5255	0.441	2	115.8948	0.333	4	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:2:1:1:	4:4:	4:4:4:4:	C[6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:C[6]-4:	C[6](C[6,6]C[6]3)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]S[6]CH)	C[6,6](C[6]S[6]HH)4	C[6](C[6,6]C[6]3)(S[6]C[6])(H)2{1|C<4>,3|S<2>,7|H<1>}	S[6](C[6]C[6,6]HH)(C[6]S[6]CH){3|C<4>}	C[6,6](C[6]S[6]HH)4{2|C<4>}	116.2640	0.119	2	116.2640	0.014	2	116.2640	0.014	2	115.8948	0.333	4	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:3:2:1:	4:4:	4:4:4:1:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6a]S[6]H)(C[6]C[6]HH)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H){1|F<1>,2|C<4>,3|C<3>,6|H<1>}	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6a]S[6]H)(C[6]C[6]HH)(H){1|C<4>,4|C<3>,4|H<1>}	111.3740	0.000	1	111.3740	0.000	1	112.5436	0.737	5	112.5436	0.737	5	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6,6]	4:3:2:1:	4:4:	4:4:4:1:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:H-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6,6]C[6a]H)2	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6a]N[6]H)(C[6]C[6a]S[6]H)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|N<3>,4|C<3>,6|H<1>}	S[6](C[6]C[6,6]C[6a]H)2{2|H<1>,3|C<4>,4|C<3>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6a]N[6]H)(C[6]C[6a]S[6]H)(H){1|H<1>,2|C<4>,5|C<3>}	112.8360	0.642	4	112.8360	0.412	4	112.5436	0.737	5	112.5436	0.737	5	113.9512	3.424	16	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:3:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]C)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){4|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	110.1890	0.000	1	110.1890	0.000	1	110.5805	0.079	4	110.5805	0.079	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:3:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)2	C[6](C[6]C[6a]S[6]H)(C[6]C[6]O)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)2{4|H<1>,5|C<3>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6]O)(H)2{1|C<4>,2|C<3>,2|H<1>}	110.7110	0.126	3	110.7110	0.016	3	110.5805	0.079	4	110.5805	0.079	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:3:4:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6a]S[6]H)(N[6]C[6]C)(CH3)(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(S[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6](C[6]C[6a]S[6]H)(N[6]C[6]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:4:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]HH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	118.7755	1.628	2	119.0330	1.525	3	119.0330	1.525	3	119.0330	1.525	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:4:1:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]HH)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){2|C<3>,2|C<4>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	119.5480	0.000	1	119.0330	1.525	3	119.0330	1.525	3	119.0330	1.525	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:4:3:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	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){2|C<3>,2|C<4>,5|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	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>}	111.3910	0.000	1	111.3910	0.000	1	113.2975	7.269	2	113.2975	7.269	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:1:	4:4:	4:4:3:1:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	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){1|C<4>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	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>}	115.2040	0.000	1	115.2040	0.000	1	113.2975	7.269	2	113.2975	7.269	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	3:4:2:3:	4:4:	4:2:2:1:	C[6]-3:C[6]-4:S[6]-2:C-3:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:C-2:H-1:	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO)	S[6](C[6]C[6]2C)(C[6]C[6]HH)	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H)	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>}	S[6](C[6]C[6]2C)(C[6]C[6]HH){1|O<2>,1|S<2>,2|C<2>,3|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>}	111.4560	0.000	1	111.4560	0.000	1	111.4560	0.000	1	111.4560	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	3:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	As[5,6]-3:C[6]-4:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[5,6]HO)(S[6]As[5,6])(H)2	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH)	C[6](C[5,6]O[5,6]C[5]H)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[5,6]HO)(S[6]As[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,1|S<2>}	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<4>}	C[6](C[5,6]O[5,6]C[5]H)(C[6]S[6]HH)(OH)(H){1|As<3>,1|S<2>,2|H<1>}	113.7850	0.000	1	113.7850	0.000	1	113.7850	0.000	1	113.7850	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:2:	4:4:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:S[6]-2:	C[6]-4:C[6]-4:N-3:H-1:	C[6](C[6]C[6]HN)(S[6]S[6])(H)2	S[6](C[6]C[6]HH)(S[6]C[6])	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H)	C[6](C[6]C[6]HN)(S[6]S[6])(H)2{1|C<4>,1|H<1>,1|N<3>}	S[6](C[6]C[6]HH)(S[6]C[6]){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HN)(C[6]S[6]HH)(NHS)(H){1|S<2>,2|H<1>}	112.8125	0.080	2	112.8125	0.006	2	112.8125	0.006	2	112.8125	0.006	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6]-4:H-1:H-1:	C[6](C[6]C[5a,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5a,6]HH)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]S[6]HH)(H)2	C[6](C[6]C[5a,6]HH)(S[6]C[6])(H)2{2|C<3>,2|H<1>}	S[6](C[6]C[5a,6]HH)(C[6]C[6]HH){1|C<3>,1|S<2>,2|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]S[6]HH)(H)2{1|C<4>,1|S<2>,2|C<3>}	112.8280	0.497	3	112.8280	0.247	3	112.8280	0.247	3	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6a]HH)(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH)	C[6](C[6,6a]C[5a,6a]C[6,6a])(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6a]HH)(S[6]C[6])(H)2{2|C<3>,2|H<1>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[5a,6a]C[6,6a])(C[6]S[6]HH)(H)2{1|C<4>,3|C<3>}	111.9210	0.000	1	111.9210	0.000	1	111.8500	0.010	2	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6a]HH)(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6a]HH)(S[6]C[6])(H)2{2|C<3>,2|H<1>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]S[6]HH)(H)2{1|C<4>,3|C<3>}	111.7790	0.000	1	111.7790	0.000	1	111.8500	0.010	2	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[6,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](N[6,6]C[6,6]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]N[6,6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<3>,1|N<3>,3|H<1>}	C[6](N[6,6]C[6,6]C[6])(C[6]S[6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	111.9430	0.356	4	111.9430	0.127	4	111.9430	0.127	4	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[5a]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](N[6]C[5a]C[6])(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	112.3785	0.353	2	112.2775	0.057	4	112.6338	0.605	24	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[5a]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](N[6]C[5a]C[6])(C[6]S[6]HH)(H)2{1|C<4>,1|N<2>,1|S<2>,2|H<1>}	112.1765	0.073	2	112.2775	0.057	4	112.6338	0.605	24	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	111.7675	0.527	2	112.7050	0.691	20	112.6338	0.605	24	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	112.8092	0.801	18	112.7050	0.691	20	112.6338	0.605	24	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	S[5,6]-3:C[6]-4:H-1:H-1:	C[6](C[6]S[5,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](S[5,6]C[5,6]C[5])(C[6]S[6]HH)(H)2	C[6](C[6]S[5,6]HH)(S[6]C[6])(H)2{2|C<4>,2|H<1>}	S[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|S<2>,1|S<3>,3|H<1>}	C[6](S[5,6]C[5,6]C[5])(C[6]S[6]HH)(H)2{1|S<2>,2|C<4>,3|H<1>}	111.2580	0.000	1	111.2580	0.000	1	111.2580	0.000	1	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	S[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	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{1|B<6>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	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>}	114.0155	0.665	2	113.6472	0.523	4	113.6472	0.523	4	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	S[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	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{1|B<6>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	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>}	113.2790	0.764	2	113.6472	0.523	4	113.6472	0.523	4	112.6056	0.691	38	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[5,6]-3:C[6]-4:O-2:H-1:	C[6](C[6]N[5,6]HO)(S[6]C[6])(H)2	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)	C[6](N[5,6]N[5,6]C[5])(C[6]S[6]HH)(OH)(H)	C[6](C[6]N[5,6]HO)(S[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>}	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6](N[5,6]N[5,6]C[5])(C[6]S[6]HH)(OH)(H){1|O<1>,3|C<4>}	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	110.4854	5.213	5	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	3:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6](C[6]N[5a]O[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H)	C[6](C[6]N[5a]O[6]H)(S[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	109.8607	2.085	4	109.8607	4.349	4	109.8607	4.349	4	110.4854	5.213	5	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{1|H<1>,2|C<4>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<2>,2|O<2>,4|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|O<2>}	111.6140	0.000	1	111.6140	0.000	1	112.4845	1.516	2	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|O<2>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|S<2>,2|C<4>,3|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6,6])(H)2{1|H<1>,2|C<4>}	113.3550	0.000	1	113.3550	0.000	1	112.4845	1.516	2	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]2C)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<4>,2|C<3>}	S[6](C[6]C[6]2C)(C[6]C[6]HH){1|O<2>,1|S<2>,2|C<2>,3|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<2>,1|C<4>,1|H<1>}	114.1590	0.000	1	114.1590	0.000	1	113.2127	0.829	17	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<2>,1|C<4>,1|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|S<2>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<4>,2|C<3>}	112.4320	0.000	1	112.4320	0.000	1	113.2127	0.829	17	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]C[6]SU)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|U<12>,1|C<4>,1|S<2>}	S[6](C[6]C[6]HH)(C[6]C[6]SU){2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|U<12>,1|C<4>,1|S<2>}	113.0770	0.487	6	113.0770	0.237	6	113.2127	0.829	17	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|S<2>,4|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>}	112.9865	0.756	8	112.9865	0.572	8	113.2127	0.829	17	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|H<1>,2|C<3>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|S<2>,2|H<1>,3|C<3>}	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>}	115.6710	0.000	1	115.6710	0.000	1	113.2127	0.829	17	113.1361	0.873	19	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:2:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6](C[6]O[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[6]O[6]CH)(S[6]C[6])(H)2{1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>}	112.3162	1.669	4	112.3162	2.785	4	112.3162	2.785	4	112.3162	2.785	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(C[6]C[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(H)2{1|H<1>,2|C<4>}	112.8728	0.462	6	112.6849	0.425	7	111.8938	2.343	11	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(C[6]C[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(H)2{1|C<4>,1|N<3>,1|O<2>}	111.5570	0.000	1	112.6849	0.425	7	111.8938	2.343	11	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6]S[6]HH)(C[6]N[6]O)(H)2{1|C<3>,1|C<4>}	110.5095	1.715	4	110.5095	2.943	4	111.8938	2.343	11	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]2)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]2)(H)2{1|C<4>,2|C<3>,2|H<1>}	111.9963	1.551	4	111.9963	2.405	4	112.3892	0.674	28	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>}	112.2404	1.005	8	112.4607	0.522	20	112.3892	0.674	28	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>}	112.6075	0.448	12	112.4607	0.522	20	112.3892	0.674	28	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]H)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<4>,3|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]H)(H)2{1|C<4>,2|H<1>}	112.1645	0.224	2	112.1645	0.050	2	112.3892	0.674	28	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]S)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	112.6850	0.092	2	112.6850	0.008	2	112.3892	0.674	28	112.2495	1.146	39	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:3:2:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:N-3:O-2:	C[6](C[6]C[6]NO)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON)	C[6](C[6]C[6]NO)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON){1|C<4>,2|H<1>}	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(C[6]C[6]O)(CCCH)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(CCCH)(H){1|C<4>,2|H<1>}	113.5510	0.000	1	113.5510	0.000	1	113.4993	0.042	4	113.4993	0.042	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:3:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H){1|C<4>,2|H<1>}	113.4820	0.247	3	113.4820	0.061	3	113.4993	0.042	4	113.4993	0.042	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[4,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[4,6])(H)2	S[6](C[4,6]N[4,6]C[6a]C[4])(C[6]C[6]HH)	C[6](C[6]N[4,6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[4,6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S[6](C[4,6]N[4,6]C[6a]C[4])(C[6]C[6]HH){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]N[4,6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>}	112.7330	0.000	1	112.7330	0.000	1	112.7330	0.000	1	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,5]C[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[5,6]C[5,5]C[5]S[6])(C[6]C[6]HH){1|N<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.2080	0.582	4	114.2080	0.339	4	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]C[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[5,6]C[5,6]C[5]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1045	0.583	2	113.8200	0.347	4	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]C[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[5,6]C[5,6]C[5]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	113.5355	0.614	2	113.8200	0.347	4	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4085	0.005	2	114.3958	0.468	6	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4715	0.651	2	114.3958	0.468	6	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[5,6]C[5]2S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.3075	1.374	2	114.3958	0.468	6	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]N[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|N<3>,1|S<2>,2|H<1>}	S[6](C[5,6]C[5]N[5]S[6])(C[6]C[6]HH){1|C<3>,2|C<4>,4|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1390	0.034	2	114.1390	0.001	2	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]O[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|O<2>,1|S<2>,2|H<1>}	S[6](C[5,6]C[5]O[5]S[6])(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.5460	0.675	2	114.3007	0.257	6	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]O[5]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(H)2{1|C<3>,1|O<2>,1|S<2>,2|H<1>}	S[6](C[5,6]C[5]O[5]S[6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1780	0.466	4	114.3007	0.257	6	114.2077	0.312	22	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1091	0.572	8	114.1091	0.327	8	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6,6]HO)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){3|C<4>,5|H<1>}	C[6](C[6]C[6,6]HO)(C[6]S[6]HH)(H)2{1|H<1>,2|C<4>}	110.8990	0.000	1	110.8990	0.000	1	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){1|N<3>,3|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.6720	0.994	2	114.5120	0.399	4	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6,6]C[6]S[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.3520	0.328	2	114.5120	0.399	4	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4505	0.302	2	114.4505	0.091	2	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|H<1>,1|S<3>,3|C<4>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|H<1>}	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>}	113.1167	0.461	3	113.1167	0.213	3	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){2|C<4>,2|O<2>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	113.8702	0.447	6	113.8925	0.533	23	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){3|C<4>,6|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	113.9797	0.775	16	113.8925	0.533	23	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<3>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH){1|O<1>,4|C<4>,5|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	112.6310	0.000	1	113.8925	0.533	23	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6]N[6,6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|C<3>,1|N<3>,3|H<1>}	S[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6,6]HH)(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>}	112.3493	0.910	3	112.3493	0.829	3	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6,6])(H)2{1|S<2>,2|H<1>,2|O<2>}	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH){2|H<1>,3|C<4>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.5840	0.069	2	114.5840	0.005	2	113.8220	0.857	46	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[4x6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[4x6]HH)(S[6]C[6])(H)2	S[6](C[6]C[3x6]HH)(C[6]C[6]HH)	C[6](C[4x6]C[3x6]O[6,6]2)(C[6]S[6]HH)(H)2	C[6](C[6]C[4x6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	S[6](C[6]C[3x6]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[4x6]C[3x6]O[6,6]2)(C[6]S[6]HH)(H)2{1|H<1>,4|C<4>}	112.1170	0.000	1	112.1170	0.000	1	112.1170	0.000	1	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]S[5]H)(C[6]S[6]HH)(H)2	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]S[5]H)(C[6]S[6]HH)(H)2{1|H<1>,3|C<4>}	111.9825	0.312	2	111.9825	0.097	2	112.8174	0.701	5	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]O[5]O)(C[6]S[6]HH)(H)2	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	S[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]O)(C[6]S[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>}	113.8560	0.000	1	113.8560	0.000	1	112.8174	0.701	5	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[5,6]C[5,6]C[6]O[5])(C[6]S[6]HH)(H)2	C[6](C[6]C[5,6]HH)(S[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[5,6]C[5,6]C[6]O[5])(C[6]S[6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	113.1330	0.185	2	113.1330	0.034	2	112.8174	0.701	5	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]S[6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	112.6960	0.000	1	112.6960	0.000	1	112.4333	0.440	6	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6,6]C[6]N[6]2)(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|N<3>}	S[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6,6]C[6]N[6]2)(C[6]S[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	112.8720	0.717	2	112.8720	0.514	2	112.4333	0.440	6	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2	S[6](C[6]N[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]C[6]H)(C[6]S[6]HH)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6])(H)2{1|C<3>,1|N<3>,3|H<1>}	S[6](C[6]N[6,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	112.0533	0.633	3	112.0533	0.400	3	112.4333	0.440	6	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.2600	0.325	2	114.2600	0.106	2	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	113.6025	0.800	2	113.6025	0.640	2	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]C[5]S[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.0040	0.575	4	114.0040	0.331	4	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]C[6,6]S[6]H)(C[6]C[6]HH){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1930	0.400	2	114.1930	0.160	2	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	112.2000	0.000	1	112.2000	0.000	1	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|H<1>,1|S<3>,3|C<4>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]S[6]CH)(C[6]S[6]HH)(H)2{1|C<4>,1|O<1>}	112.6610	0.000	1	112.6610	0.000	1	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.2975	1.107	8	114.1627	0.502	44	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1328	0.606	36	114.1627	0.502	44	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<2>,1|S<3>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	112.4645	0.253	4	113.9362	0.733	26	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.0147	0.688	4	113.9362	0.733	26	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.2458	0.609	18	113.9362	0.733	26	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)(C[6]S[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|S<3>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]HH){1|Rh<8>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|Rh<8>,1|C<4>}	114.1015	1.531	2	114.1015	2.344	2	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]C[6]CO)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|O<3>,2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]CO)(C[6]S[6]HH)(H)2{1|C<4>,2|H<1>}	112.6352	0.776	4	112.6352	0.602	4	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]C[6]HO)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	S[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(C[6]S[6]HH)(H)2{1|C<4>,2|H<1>}	112.6680	0.363	2	112.2790	0.520	3	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]C[6]HO)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	S[6](C[6]C[6]HH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]S[6]HH)(H)2{1|H<1>,2|C<4>}	111.5010	0.000	1	112.2790	0.520	3	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|C<4>,2|S<2>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	113.7482	0.980	4	113.5458	0.696	6	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|S<3>,2|C<4>,2|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	113.1410	0.330	2	113.5458	0.696	6	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<3>,3|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	114.0460	0.000	1	114.1084	0.276	5	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1240	0.606	4	114.1084	0.276	5	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>,3|C<3>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4497	0.485	4	114.4556	0.370	8	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4615	0.793	4	114.4556	0.370	8	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6]O[6]HH)(C[6]S[6]HH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]O[6]HH)(C[6]S[6]HH)(H)2{1|C<4>}	110.7850	0.000	1	110.7850	0.000	1	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.1224	0.534	8	114.1224	0.286	8	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.2704	0.401	34	114.2302	0.213	35	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|C<3>,1|S<3>,3|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>,1|O<1>}	112.8610	0.000	1	114.2302	0.213	35	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(H)2	S[6](C[6]S[6]SiC)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(H)2{1|Si<4>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6]S[6]SiC)(C[6]C[6]HH){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|C<4>}	114.4458	0.692	4	114.4458	0.478	4	114.0072	0.663	158	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(N[6]C[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]HH)(H)2{1|C<4>,2|H<1>}	112.0954	0.568	14	112.0954	0.323	14	112.0954	0.323	14	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:S[6]-4:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(S[6]C[6]WW)(H)2	C[6](C[6]S[6]HH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|W<6>}	S[6](C[6]C[6]HH)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6]WW)(H)2{1|C<4>,2|H<1>}	113.7136	2.060	10	113.7136	4.245	10	113.7136	4.245	10	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[6]CoH)(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|Co<6>,1|C<4>,3|H<1>}	S[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](N[6]C[6]CoH)(C[6]S[6]HH)(H)2{1|C<4>,2|H<1>}	112.7170	0.000	1	112.7170	0.000	1	112.2223	0.407	3	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	N[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]N[6]HH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](N[6]C[6]ZnC)(C[6]S[6]HH)(H)2	C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|Zn<5>,2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](N[6]C[6]ZnC)(C[6]S[6]HH)(H)2{1|C<4>,2|H<1>}	111.9750	0.669	2	111.9750	0.447	2	112.2223	0.407	3	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	P[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]P[6])(H)2	S[6](P[6]S[6]SeO)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]P[6])(H)2{1|Se<2>,1|O<1>,1|S<2>,2|H<1>}	S[6](P[6]S[6]SeO)(C[6]C[6]HH){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|P<4>}	115.0310	0.629	2	115.0310	0.396	2	115.1930	0.230	4	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:H-1:H-1:	P[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]P[6])(H)2	S[6](P[6]S[6]SeS)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(H)2	C[6](C[6]C[6]HH)(S[6]P[6])(H)2{1|Se<2>,1|S<1>,1|S<2>,2|H<1>}	S[6](P[6]S[6]SeS)(C[6]C[6]HH){1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)2(H)2{1|P<4>}	115.3550	0.436	2	115.3550	0.190	2	115.1930	0.230	4	113.8110	1.058	270	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[5,6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[5,6]HO)(S[6]C[5,6])(H)2	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]O[5]H)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[5,6]HO)(S[6]C[5,6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,3|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[6]S[6]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	113.4023	0.468	3	113.4023	0.219	3	113.4023	0.219	3	112.8073	0.736	7	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]S[6]HH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	111.8755	0.786	2	111.8755	0.617	2	112.3610	0.707	4	112.8073	0.736	7	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(H)2	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]CC)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[6])(H)2{1|C<4>,1|H<1>,3|C<3>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(C[6]S[6]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	112.3170	0.000	1	112.3170	0.000	1	112.3610	0.707	4	112.8073	0.736	7	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(H)2	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6](C[6]N[6]CC)(C[6]S[6]HH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[6])(H)2{1|H<1>,1|N<3>,3|C<3>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C[6](C[6]N[6]CC)(C[6]S[6]HH)(OH)(H){1|C<4>,1|S<4>}	113.3760	0.000	1	113.3760	0.000	1	112.3610	0.707	4	112.8073	0.736	7	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:C[6]-3:H-1:	C[6](C[6]C[5]C[6]H)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[5]O[5]2H)(C[6]S[6]HH)(C[6]C[6]O)(H)	C[6](C[6]C[5]C[6]H)(S[6]C[6])(H)2{1|C<4>,1|O<1>,2|O<2>,3|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[5]O[5]2H)(C[6]S[6]HH)(C[6]C[6]O)(H){2|H<1>,3|C<4>}	111.6160	0.000	1	111.6160	0.000	1	111.6160	0.000	1	112.6240	0.913	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-3:H-1:	C[6](C[6]C[6]2H)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]C[6,6a]N[6]H)(C[6]S[6]HH)(C[6]C[6]O)(H)	C[6](C[6]C[6]2H)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	S[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6a]N[6]H)(C[6]S[6]HH)(C[6]C[6]O)(H){2|C<4>,2|H<1>,3|C<3>}	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	112.6240	0.913	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:3:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-4:C-3:H-1:	C[6](C[6]N[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	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{1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)2{1|N<4>,2|C<3>,2|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	112.7400	0.000	1	112.7400	0.000	1	112.7400	0.000	1	112.6240	0.913	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[5,6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CC[6]HO)(H)	C[6](C[6]C[5,6]CH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	S[6](C[6]C[6]HH)2{2|H<1>,3|C<4>}	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CC[6]HO)(H){1|H<1>,4|C<4>}	113.5170	0.000	1	113.5170	0.000	1	113.1655	0.247	2	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[5,6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CHHO)(H)	C[6](C[6]C[5,6]CH)(S[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	S[6](C[6]C[6]HH)2{2|H<1>,3|C<4>}	C[6](C[5,6]C[6]O[5]2)(C[6]S[6]HH)(CHHO)(H){1|H<1>,4|C<4>}	112.8140	0.000	1	112.8140	0.000	1	113.1655	0.247	2	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(CC3)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6](C[6]S[6]HH)2(CC3)(H){1|C<4>}	114.3250	0.533	2	114.3250	0.284	2	114.3162	2.015	6	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]CH)(C[6]S[6]HH)(CCHH)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|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>}	112.4860	0.000	1	112.4860	0.000	1	114.3162	2.015	6	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6]HH)2	C[6](C[6]C[6]HO)(C[6]S[6]HH)(CC[6]HO)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	S[6](C[6]C[6]HH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(C[6]S[6]HH)(CC[6]HO)(H){1|C<4>,2|H<1>}	113.0330	0.000	1	113.0330	0.000	1	114.3162	2.015	6	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:1:	C[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6]S[6]HH)2(CCHH)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6]S[6]HH)2(CCHH)(H){1|C<4>}	115.8640	0.064	2	115.8640	0.004	2	114.3162	2.015	6	114.0285	1.758	8	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:1:1:	4:4:	4:4:4:3:	C[6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C-4:N-3:	C[6](C[6]C[6,6]CN)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS)	C[6](C[6]C[6,6]CN)(S[6]C[6,6])(H)2{2|H<1>,3|C<4>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HH)(CH3)(NHS){1|C<3>,1|C<4>,4|H<1>}	115.7990	0.000	1	115.7990	0.000	1	115.7990	0.000	1	115.7990	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:2:1:	4:2:	4:2:2:1:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:S[6]-2:	C[6]-4:S[6]-2:S[6]-2:H-1:	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H)	S[6](C[6]C[6]S[6]H)(S[6]C[6])	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H)	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H){1|H<1>,1|S<2>,2|C<3>}	S[6](C[6]C[6]S[6]H)(S[6]C[6]){1|C<3>,2|H<1>,2|S<2>}	C[6](C[6]S[6]2H)(S[6]C[6])(S[6]S[6])(H){1|H<1>,1|S<2>,2|C<3>}	113.5400	0.000	1	113.5400	0.000	1	113.5400	0.000	1	113.5400	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:2:1:	4:4:	3:4:2:3:	C[6]-4:S[6]-2:C-2:H-1:	C[6]-4:C[6]-4:	C[6]-3:C[6]-4:S[6]-2:C-3:	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)	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){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|S<2>,2|C<3>,2|H<1>}	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>}	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:1:	4:4:	3:4:4:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]S[6]CH)(H)	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>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|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>}	111.4300	0.000	1	111.4300	0.000	1	111.1120	0.202	2	111.1120	0.202	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:1:	4:4:	3:4:4:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:C[6]-4:H-1:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	S[6](C[6]C[6]ClC)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]S[6]CH)(H)	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>}	S[6](C[6]C[6]ClC)(C[6]C[6]CH){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	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>}	110.7940	0.000	1	110.7940	0.000	1	111.1120	0.202	2	111.1120	0.202	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:C-3:Cl-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl)	S[6](C[6]C[6]ClC)(C[6]C[6]CH)	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){1|C<3>,1|C<4>,3|H<1>}	S[6](C[6]C[6]ClC)(C[6]C[6]CH){1|Br<1>,1|C<3>,1|C<4>,2|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>}	112.6250	0.000	1	112.6250	0.000	1	112.6250	0.000	1	112.6250	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:C-3:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H)	S[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H)	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>}	S[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	112.0750	0.759	2	112.0750	0.577	2	112.0750	0.577	2	111.8320	0.466	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(OH)(H){1|C<4>,2|H<1>}	111.3460	0.000	1	111.3460	0.000	1	111.3460	0.000	1	111.8320	0.466	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:3:2:	4:4:	4:3:4:1:	C[6]-4:S[6]-2:C-3:S-2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:C-4:H-1:	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	S[6](C[6]C[6]CS)(C[6]C[6]HH)	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	S[6](C[6]C[6]CS)(C[6]C[6]HH){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]S[6]CS)(C[6]C[6]H)(CCHH)(H){2|C<4>}	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:4:	3:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-4:C[6]-4:	C[6]-3:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]N[5,6]C[5a]S[5])(C[6]C[6]CH)	C[6](C[6]N[5,6]O)(C[6]S[6]CH)(H)2	C[6](C[6]C[6]HH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	S[6](C[5,6]N[5,6]C[5a]S[5])(C[6]C[6]CH){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[5,6]O)(C[6]S[6]CH)(H)2{2|C<4>}	109.7205	2.768	2	109.7205	7.664	2	109.7205	7.664	2	109.7205	7.664	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CCHH)(H)	S[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(C[6]S[6]CH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	S[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(H)2{1|C<4>,2|H<1>}	110.1255	0.095	2	110.1255	0.009	2	110.3813	0.201	3	110.3813	0.201	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(C[6]S[6]CH)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]S[6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	110.8930	0.000	1	110.8930	0.000	1	110.3813	0.201	3	110.3813	0.201	3	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:4:1:	4:4:	4:4:2:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O-2:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(CHHO)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(C[6]S[6]CH)(OH)(H)	C[6](C[6]C[6]HO)(S[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(C[6]S[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	111.5240	2.636	2	111.5240	6.949	2	111.5240	6.949	2	111.5240	6.949	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:2:4:4:	4:4:	4:4:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[6,6]HH)(S[6]C[6,6])(CF3)2	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC)	C[6](C[6,6]O[6,6]S[6]H)(C[6]S[6]CC)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6,6])(CF3)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC){2|C<4>,4|H<1>}	C[6](C[6,6]O[6,6]S[6]H)(C[6]S[6]CC)(H)2{2|C<4>}	113.6655	0.210	2	113.6655	0.044	2	113.6655	0.044	2	113.6655	0.044	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:3:2:1:	4:4:	3:4:1:1:	C[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	N[5a,6]-3:C[6]-4:H-1:H-1:	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]S[6]H)(H)2	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H){3|H<1>,5|C<3>}	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]S[6]H)(H)2{1|C<4>,5|C<3>}	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:3:2:1:	4:4:	4:4:1:1:	C[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)2	C[6](C[5,6]C[6]N[5]S[5])(C[6]C[6a]S[6]H)(H)2	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|N<3>,1|S<2>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)2{1|C<4>,4|C<3>,4|H<1>}	C[6](C[5,6]C[6]N[5]S[5])(C[6]C[6a]S[6]H)(H)2{1|C<4>,1|N<2>,2|H<1>,4|C<3>}	110.5045	1.087	2	110.5045	1.181	2	110.5045	1.181	2	110.5045	1.181	2	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:3:2:2:	4:4:	4:3:2:2:	C[6]-4:C[6a]-3:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:S[6]-2:S[6]-2:	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>,3|C<3>}	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	106.6685	0.344	4	106.6685	0.118	4	106.6685	0.118	4	106.6685	0.118	4	113.2622	2.480	439	113.1683	3.304	500
466	286	466	6:SP3_SP3_SP3	C[6]	S[6]	C[6]	4:4:4:2:	4:4:	4:3:1:1:	C[5]-4:C[5]-4:C[6]-4:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:H-1:H-1:	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6])	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)	C[6](C[6]C[5]2S[6])(C[6]C[6]C)(H)2	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6]){1|C<3>,5|C<4>,6|H<1>}	S[6](C[6]C[5]2C[6])(C[6]C[6]HH){2|Fe<10>,1|C<3>,2|H<1>,5|C<4>}	C[6](C[6]C[5]2S[6])(C[6]C[6]C)(H)2{2|Fe<10>,6|C<4>}	107.9210	0.000	1	107.9210	0.000	1	107.9210	0.000	1	107.9210	0.000	1	113.2622	2.480	439	113.1683	3.304	500
466	286	474	0:SP3_SP2_SP3	C[6,6]	S[6]	C[5,6]	4:3:2:1:	4:3:	3:4:3:3:	C[5,6]-4:C[6,6]-3:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[5,6a]-3:C[6,6]-4:C[5,6]-3:C[5]-3:	C[6,6](C[5,6]C[5,6a]C[5,6]C[5])(C[6,6]C[6]N[6])(S[6]C[6,6a])(H)	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5,6]C[5,6]C[5])(C[5]N[5]O)	C[6,6](C[5,6]C[5,6a]C[5,6]C[5])(C[6,6]C[6]N[6])(S[6]C[6,6a])(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5,6]C[5,6]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	106.1885	0.846	2	106.1885	0.716	2	106.1885	0.716	2	106.1885	0.716	2	111.9989	13.040	8	112.8042	8.975	14
466	286	474	0:SP3_SP2_SP3	C[6,6]	S[6]	C[5,6]	4:4:2:1:	4:3:	3:3:4:3:	C[5,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6]-4:C[5]-3:	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H)	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5]N[5]O)	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,2|O<2>,4|C<3>}	113.5810	0.000	1	113.9357	0.107	6	113.9357	0.107	6	113.9357	0.107	6	111.9989	13.040	8	112.8042	8.975	14
466	286	474	0:SP3_SP2_SP3	C[6,6]	S[6]	C[5,6]	4:4:2:1:	4:3:	3:3:4:3:	C[5,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6]-4:C[5]-3:	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H)	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5]N[5]O)	C[6,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6]N[6]O[6]C)(S[6]C[6,6a])(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]S[6]H)(C[5]N[5]O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,2|O<2>,4|C<3>}	114.0066	0.310	5	113.9357	0.107	6	113.9357	0.107	6	113.9357	0.107	6	111.9989	13.040	8	112.8042	8.975	14
466	286	474	0:SP3_SP2_SP3	C[6]	S[6]	C[5]	4:2:3:1:	3:4:	3:3:4:3:	C[5]-4:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[5,6a]-3:C[5a]-3:C[6]-4:C[5]-3:	C[6](C[5]C[5,6a]C[5a]C[5])(S[6]C[6,6a])(C[6]N[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(C[5]N[5]O)	C[6](C[5]C[5,6a]C[5a]C[5])(S[6]C[6,6a])(C[6]N[6]C)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H){1|H<1>,1|N<3>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(C[5]N[5]O){1|C<4>,2|H<1>,2|N<3>,6|C<3>}	113.3933	2.416	3	113.7340	3.168	5	113.7340	3.168	5	113.7340	3.168	5	113.8780	2.659	6	112.8042	8.975	14
466	286	474	0:SP3_SP2_SP3	C[6]	S[6]	C[5]	4:2:3:1:	3:4:	3:3:4:3:	C[5]-4:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[5,6a]-3:C[5a]-3:C[6]-4:C[5]-3:	C[6](C[5]C[5,6a]C[5a]C[5])(S[6]C[6,6a])(C[6]N[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(C[5]N[5]O)	C[6](C[5]C[5,6a]C[5a]C[5])(S[6]C[6,6a])(C[6]N[6]C)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H){1|H<1>,1|N<3>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(C[5]N[5]O){2|N<3>,3|H<1>,6|C<3>}	114.2450	0.359	2	113.7340	3.168	5	113.7340	3.168	5	113.7340	3.168	5	113.8780	2.659	6	112.8042	8.975	14
466	286	474	0:SP3_SP2_SP3	C[6]	S[6]	C[5]	4:2:3:1:	3:4:	3:4:4:3:	C[5]-4:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[5,6a]-3:C[6]-4:C[5]-4:C[5]-3:	C[6](C[5]C[5,6a]C[5]2)(S[6]C[6,6a])(C[6]N[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]S[6]H)(C[5]C[5]2H)(C[5]N[5]O)	C[6](C[5]C[5,6a]C[5]2)(S[6]C[6,6a])(C[6]N[6]C)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]S[6]H)(C[5]C[5]2H)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,2|O<1>,6|C<3>}	114.5980	0.000	1	114.5980	0.000	1	114.5980	0.000	1	114.5980	0.000	1	113.8780	2.659	6	112.8042	8.975	14
466	286	474	0:SP3_SP3_SP3	C[6,6]	S[6]	C[5,6]	4:4:2:2:	4:4:	4:4:2:1:	C[5,6]-4:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[5,6]-2:H-1:	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6]S[6]2)(O[5,6]C[5,6])(H)	C[6,6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]HH)(S[6]C[6])2{4|C<4>,7|H<1>}	S[6](C[6,6]C[5,6]C[6]S[6])(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6]S[6]2)(O[5,6]C[5,6])(H){1|C<3>,4|H<1>,6|C<4>}	108.6464	3.149	8	108.6464	9.915	8	108.6464	9.915	8	108.6464	9.915	8	108.6464	9.915	8	108.6464	9.915	8
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	3:4:	3:4:4:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]S[6]HH)(H)	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6,6a])(H)2{1|C<4>,2|H<1>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]S[6]HH)(H){1|H<1>,4|C<3>}	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	3:4:	4:4:3:4:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5]-4:C[5]-4:C[6]-3:C[6]-4:	C[6](C[5,6]C[5]2C[6])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)	C[5,6](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6,6a]O)(C[6]S[6]HH)	C[6](C[5,6]C[5]2C[6])(S[6]C[6,6a])(H)2{1|N<2>,1|O<1>,2|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH){1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6,6a]O)(C[6]S[6]HH){7|C<3>}	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	3:4:	4:4:4:3:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO)	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6,6a])(H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH){1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	113.5700	0.000	1	113.5700	0.000	1	112.5797	0.744	3	112.5797	0.744	3	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	3:4:	4:4:4:3:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO)	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6,6a])(H)2{1|N<3>,1|O<2>,2|H<1>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH){1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO){1|C<4>,4|C<3>}	112.0845	0.128	2	112.0845	0.016	2	112.5797	0.744	3	112.5797	0.744	3	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:3:	4:4:2:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[6](C[5,6]C[5,6]O[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]O[6]S)	C[5,6](C[5,6]C[5,5]O[6]H)(C[6]S[6]HH)(O[5]C[5,5])(H)	C[6](C[5,6]C[5,6]O[5]H)(S[6]C[6])(H)2{1|H<1>,1|O<2>,1|S<1>,2|C<4>}	S[6](C[6]C[5,6]HH)(C[6]O[6]S){1|C<4>,1|H<1>,1|O<2>}	C[5,6](C[5,6]C[5,5]O[6]H)(C[6]S[6]HH)(O[5]C[5,5])(H){1|C<3>,2|H<1>,2|O<2>}	111.9050	0.000	1	111.9050	0.000	1	109.1833	6.134	3	109.1833	6.134	3	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:3:	4:4:2:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[6](C[5,6]C[5,6]O[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]O[6]S)	C[5,6](C[5,6]C[5]O[6]H)(C[6]S[6]HH)(O[5]C[5])(H)	C[6](C[5,6]C[5,6]O[5]H)(S[6]C[6])(H)2{1|H<1>,1|O<2>,1|S<1>,2|C<4>}	S[6](C[6]C[5,6]HH)(C[6]O[6]S){1|C<4>,1|H<1>,1|O<2>}	C[5,6](C[5,6]C[5]O[6]H)(C[6]S[6]HH)(O[5]C[5])(H){1|C<3>,1|O<2>,3|H<1>}	107.8225	1.076	2	107.8225	1.157	2	109.1833	6.134	3	109.1833	6.134	3	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:3:	4:4:4:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]N[6]N)	C[5,6](C[5,6]C[6a]N[6]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H)	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	S[6](C[6]C[5,6]HH)(C[6]N[6]N){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6a]N[6]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H){2|H<1>,3|C<3>}	112.6170	0.126	2	112.6170	0.016	2	112.6170	0.016	2	112.6170	0.016	2	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:2:3:1:	3:4:	3:4:4:4:	C[5,6]-4:S[6]-2:C-3:H-1:	C[5a,6]-3:C[6]-4:	N[6]-3:C[5]-4:C[5]-4:C[6]-4:	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)	C[5,6](N[6]N[5a,6]H)(C[5]C[5]HH)2(C[6]S[6]CH)	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	S[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH){1|C<3>,1|N<3>,2|C<4>,2|N<2>}	C[5,6](N[6]N[5a,6]H)(C[5]C[5]HH)2(C[6]S[6]CH){1|C<3>,1|N<2>,4|H<1>}	112.1910	0.000	1	112.1910	0.000	1	112.1910	0.000	1	112.1910	0.000	1	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:3:2:1:	3:4:	3:4:4:3:	C[5,6]-4:C[6a]-3:S[6]-2:H-1:	C[5a,6]-3:C[6]-4:	C[5,6a]-3:C[6]-4:C[6]-4:C[5]-3:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(S[6]C[5a,6])(H)	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(C[6]C[6a]S[6]H)(C[5]N[5]S)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(S[6]C[5a,6])(H){1|S<1>,2|N<3>,3|H<1>,6|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H){2|C<4>,6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[5a,6]C[6a]H)(C[6]C[6a]S[6]H)(C[5]N[5]S){1|C<4>,1|H<1>,8|C<3>}	113.1140	0.000	1	113.1140	0.000	1	113.1140	0.000	1	113.1140	0.000	1	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:3:2:1:	3:4:	4:4:4:3:	C[5,6]-4:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-4:C[5]-4:C[5]-3:	C[6](C[5,6]C[5]2C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)	C[5,6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,6]C[5]2C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,5|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H){1|H<1>,2|C<4>,5|C<3>}	C[5,6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(C[5]C[5]HH)(C[5]C[5]O){1|S<2>,2|H<1>,5|C<3>}	110.5130	0.163	2	110.5130	0.026	2	110.5130	0.026	2	110.5130	0.026	2	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP2_SP3	C[6]	S[6]	C[5,6]	4:3:2:2:	3:4:	3:4:4:1:	C[5,6]-4:C[6a]-3:S[6]-2:O-2:	C[6,6a]-3:C[6]-4:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(S[6]C[6,6a])(OH)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]O)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(C[6]C[6a]S[6]O)(H)	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(S[6]C[6,6a])(OH){3|H<1>,7|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(C[6]C[6a]S[6]O)(H){1|H<1>,7|C<3>}	106.4820	0.000	1	106.4820	0.000	1	106.4820	0.000	1	106.4820	0.000	1	111.3625	5.334	15	111.3625	5.334	15
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,5,6,6]	4:2:1:1:	4:4:	4:2:3:4:	C[5,5,6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,5,3x6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(S[6]C[6])(H)2	S[6](C[6]C[5,5,6,6]HH)2	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6]S[6]HH)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(S[6]C[6])(H)2{1|C<3>,3|H<1>,4|C<4>}	S[6](C[6]C[5,5,6,6]HH)2{1|C<4>,2|C<3>,2|O<2>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6]S[6]HH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	112.6340	0.000	1	112.6340	0.000	1	112.5615	0.011	2	112.5615	0.011	2	112.5615	0.011	2	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,5,6,6]	4:2:1:1:	4:4:	4:2:3:4:	C[5,5,6,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,5,3x6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(S[6]C[6])(H)2	S[6](C[6]C[5,5,6,6]HH)2	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]S[6]HH)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(S[6]C[6])(H)2{1|C<3>,3|C<4>,4|H<1>}	S[6](C[6]C[5,5,6,6]HH)2{1|C<4>,2|C<3>,2|O<2>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]S[6]HH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	112.4890	0.000	1	112.4890	0.000	1	112.5615	0.011	2	112.5615	0.011	2	112.5615	0.011	2	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	3:4:2:1:	4:4:	4:4:4:1:	C[6a]-3:C[5,6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[6](C[6a]C[6a,6a]C[6a])(C[5,6]C[5,6]C[5]H)(S[6]C[6])(H)	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6a]S[6]H)(C[5]C[5]HH)(H)	C[6](C[6a]C[6a,6a]C[6a])(C[5,6]C[5,6]C[5]H)(S[6]C[6])(H){1|S<2>,2|C<4>,3|C<3>,6|H<1>}	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6a]S[6]H)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,4|H<1>}	112.2685	0.189	2	112.2685	0.036	2	112.2685	0.036	2	112.2685	0.036	2	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:2:	4:4:2:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:S[6]-2:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[6](C[5,6]C[5,6]O[5]H)(S[6]S[6])(H)2	S[6](C[6]C[5,6]HH)(S[6]C[6])	C[5,6](C[5,6]C[6]O[5]H)(C[6]S[6]HH)(O[5]C[5])(H)	C[6](C[5,6]C[5,6]O[5]H)(S[6]S[6])(H)2{1|H<1>,1|O<2>,2|C<4>}	S[6](C[6]C[5,6]HH)(S[6]C[6]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]S[6]HH)(O[5]C[5])(H){1|H<1>,1|N<3>,1|S<2>,2|C<4>}	114.3015	0.757	2	114.3015	0.574	2	114.3015	0.574	2	114.3015	0.574	2	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:2:	4:4:2:4:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:S[6]-2:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6](C[5,6]C[5,6]O[5]C)(S[6]S[6])(H)2	S[6](C[6]C[5,6]HH)(S[6]C[5,6])	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO)	C[6](C[5,6]C[5,6]O[5]C)(S[6]S[6])(H)2{1|H<1>,1|O<2>,2|C<4>}	S[6](C[6]C[5,6]HH)(S[6]C[5,6]){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO){1|N<3>,1|S<2>,2|H<1>}	113.6620	0.000	1	113.6620	0.000	1	113.6620	0.000	1	113.6620	0.000	1	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:4:	3:4:2:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	S[5,6]-3:C[6]-4:S[5]-2:H-1:	C[6](C[5,6]S[5,6]S[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[5,6](S[5,6]C[5]C[6])(C[6]S[6]HH)(S[5]C[5])(H)	C[6](C[5,6]S[5,6]S[5]H)(S[6]C[6])(H)2{2|H<1>,3|C<4>}	S[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|S<2>,1|S<3>,3|H<1>}	C[5,6](S[5,6]C[5]C[6])(C[6]S[6]HH)(S[5]C[5])(H){1|C<4>,6|H<1>}	115.2700	0.000	1	115.2700	0.000	1	115.2700	0.000	1	115.2700	0.000	1	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:4:	4:4:3:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[6](C[5,6]C[5,6]N[5]H)(S[6]C[6,6])(H)2	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH)	C[5,6](C[5,6]C[6,6]O[5]O)(C[6]S[6]HH)(N[5]C[5]H)(H)	C[6](C[5,6]C[5,6]N[5]H)(S[6]C[6,6])(H)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HH){1|N<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]O[5]O)(C[6]S[6]HH)(N[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<4>}	114.6490	0.000	1	114.6490	0.000	1	114.6490	0.000	1	114.6490	0.000	1	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:4:	4:4:3:4:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH)	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>,2|O<2>}	S[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH){1|C<4>,2|H<1>}	114.7110	0.000	1	114.7110	0.000	1	114.7110	0.000	1	114.7110	0.000	1	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:4:	4:4:4:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[6](C[5,6]C[5,5,6]C[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)2	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H)	C[6](C[5,6]C[5,5,6]C[5]H)(S[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	S[6](C[6]C[5,6]HH)2{2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	116.5845	0.354	2	113.1530	15.800	4	113.1530	15.800	4	113.1530	15.800	4	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:1:1:	4:4:	4:4:4:1:	C[5,6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[6](C[5,6]C[5,5,6]C[5]H)(S[6]C[6])(H)2	S[6](C[6]C[5,6]HH)2	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H)	C[6](C[5,6]C[5,5,6]C[5]H)(S[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	S[6](C[6]C[5,6]HH)2{2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HH)(C[6]S[6]HH)(H){2|C<3>,2|C<4>,3|H<1>}	109.7215	0.418	2	113.1530	15.800	4	113.1530	15.800	4	113.1530	15.800	4	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:2:4:4:	4:4:	2:3:4:2:	C[5,6]-4:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	O[5,6]-2:C[6a]-3:C[6]-4:O[5]-2:	C[6](C[5,6]O[5,6]C[6a]O[5])(S[6]C[6])(CH3)2	S[6](C[6]C[5,6]CC)2	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]S[6]CC)(O[5]O[5])	C[6](C[5,6]O[5,6]C[6a]O[5])(S[6]C[6])(CH3)2{1|O<2>,2|C<3>,3|C<4>}	S[6](C[6]C[5,6]CC)2{2|C<3>,3|O<2>}	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]S[6]CC)(O[5]O[5]){1|C<4>,2|H<1>,3|C<3>}	108.4590	0.148	2	108.4590	0.022	2	108.4590	0.022	2	108.4590	0.022	2	112.9021	7.168	16	112.8642	6.338	18
466	286	474	6:SP3_SP3_SP3	C[6]	S[6]	C[5,6]	4:3:2:1:	4:2:	4:4:2:1:	C[5,6]-4:N[6a]-3:S[6]-2:H-1:	C[6]-4:S[6]-2:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H)	S[6](C[6]C[5,6]N[6a]H)(S[6]C[6])	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6a]S[6]H)(O[5]C[5])(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6a]C[6a]2)(S[6]S[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	S[6](C[6]C[5,6]N[6a]H)(S[6]C[6]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6a]S[6]H)(O[5]C[5])(H){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	112.7355	1.573	2	112.7355	2.475	2	112.7355	2.475	2	112.7355	2.475	2	112.9021	7.168	16	112.8642	6.338	18
466	286	478	0:SP3_SP2_SP3	C[3x6]	S[6]	C[4,6,6]	4:4:2:4:	4:3:	4:4:4:1:	C[3x6]-4:C[4,6,6]-4:S[6]-2:C-4:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3)	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5])	C[4,6,6](C[3x6]C[3x6]S[6]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|H<1>,2|S<2>,3|C<4>}	C[4,6,6](C[3x6]C[3x6]S[6]C)(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	107.5390	0.000	1	107.5390	0.000	1	107.5390	0.000	1	107.5390	0.000	1	104.3783	7.854	3	104.3783	7.854	3
466	286	478	0:SP3_SP2_SP3	C[3x6]	S[6]	C[4,6,6]	4:4:4:2:	4:3:	4:4:4:1:	C[4,6,6]-4:C[6,6]-4:C[6]-4:S[6]-2:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:C[4,6]-4:C[4,6]-4:H-1:	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6])	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5])	C[4,6,6](C[3x6]C[6,6]C[6]S[6])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H)	C[3x6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(C[6]S[6]HH)(S[6]C[5,6]){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[6,6]C[6])(C[5,6]C[5,6]S[5]){1|C<3>,2|S<2>,3|C<4>,5|H<1>}	C[4,6,6](C[3x6]C[6,6]C[6]S[6])(C[4,6]C[4,6,6]CC)(C[4,6]C[4,6,6]HH)(H){1|C<3>,1|C<4>,1|S<2>,5|H<1>}	102.7980	0.850	2	102.7980	0.722	2	102.7980	0.722	2	102.7980	0.722	2	104.3783	7.854	3	104.3783	7.854	3
466	286	486	0:SP3_SP2_SP3	C[6,6]	S[6]	C[3,6]	4:4:2:1:	4:3:	4:4:4:1:	C[3,6]-4:C[6,6]-4:S[6]-2:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H)	S[6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5,6]S[5])	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[6,6](C[3,6]C[3,6]C[3]H)(C[6,6]C[6]S[6]C)(S[6]C[5,6])(H){1|C<3>,1|S<2>,3|C<4>,3|H<1>}	S[6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5,6]S[5]){1|C<3>,1|H<1>,2|S<2>,4|C<4>}	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1
466	286	486	0:SP3_SP3_SP3	C[6]	S[6]	C[3]	4:2:2:1:	4:4:	4:4:4:1:	C[3]-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[6](C[3]C[3]2H)(S[6]C[6])2(H)	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[6](C[3]C[3]2H)(S[6]C[6])2(H){4|C<4>,5|H<1>}	S[6](C[6]C[3]S[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	107.4685	2.046	2	107.4685	4.185	2	107.4685	4.185	2	107.4685	4.185	2	107.5865	8.808	4	107.5865	8.808	4
466	286	486	0:SP3_SP3_SP3	C[6]	S[6]	C[3]	4:2:2:4:	4:4:	4:4:4:1:	C[3]-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH)	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH){1|C<3>,2|C<4>,6|H<1>}	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	107.7045	4.710	2	107.7045	22.184	2	107.7045	22.184	2	107.7045	22.184	2	107.5865	8.808	4	107.5865	8.808	4
466	286	490	0:SP3_SP2_SP3	C[3x6]	S[6]	C	4:4:2:4:	4:3:	4:1:1:1:	C[3x6]-4:C[4,6,6]-4:S[6]-2:C-4:	C[3x6]-4:C[5,6]-3:	C[3x6]-4:H-1:H-1:H-1:	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3)	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5])	C(C[3x6]C[4,6,6]C[3x6]S[6])(H)3	C[3x6](C[3x6]C[6,6]S[6]H)(C[4,6,6]C[4,6]2H)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,3|C<4>,4|H<1>}	S[6](C[3x6]C[4,6,6]C[3x6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|H<1>,2|S<2>,3|C<4>}	C(C[3x6]C[4,6,6]C[3x6]S[6])(H)3	101.0980	0.000	1	101.0980	0.000	1	101.0980	0.000	1	101.0980	0.000	1	101.0980	0.000	1	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6,6]	S[6]	C	3:2:4:4:	3:4:	4:1:1:1:	C[6,6]-3:S[6]-2:C[6]-4:C-4:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:H-1:H-1:H-1:	C[6,6](C[6,6]C[6,6]C[6])(S[6]C[6,6a])(C[6]C[6]HH)(CH3)	S[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]C[6]C)	C(C[6,6]C[6,6]C[6]S[6])(H)3	C[6,6](C[6,6]C[6,6]C[6])(S[6]C[6,6a])(C[6]C[6]HH)(CH3){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]C[6]C){2|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[6,6]C[6]S[6])(H)3	109.9460	0.000	1	109.9460	0.000	1	109.9460	0.000	1	109.9460	0.000	1	109.7635	0.067	2	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6,6]	S[6]	C	4:4:2:4:	4:3:	4:1:1:1:	C[6,6]-4:C[6]-4:S[6]-2:C-4:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:H-1:H-1:H-1:	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3)	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5])	C(C[6,6]C[6,6]C[6]S[6])(H)3	C[6,6](C[6,6]C[3,6]S[6]H)(C[6]C[6]HH)(S[6]C[5,6])(CH3){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	S[6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]S[5]){1|C<3>,2|C<4>,2|S<2>,3|H<1>}	C(C[6,6]C[6,6]C[6]S[6])(H)3	109.5810	0.000	1	109.5810	0.000	1	109.5810	0.000	1	109.5810	0.000	1	109.7635	0.067	2	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:3:4:1:	3:4:	4:1:1:1:	S[6]-2:C[6]-3:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[5,6])(C[6]S[6]H)(CH3)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](S[6]C[5,6])(C[6]S[6]H)(CH3)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(H)3	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:3:4:1:	3:4:	4:3:1:1:	S[6]-2:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C-3:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]O)(CCHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	C[6](S[6]C[6,6a])(C[6]N[6]O)(CCHH)(H){1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	108.6480	0.000	1	108.6480	0.000	1	108.6480	0.000	1	108.6480	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:3:4:1:	3:4:	4:3:2:1:	S[6]-2:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:O-2:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]HO)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(OH)(H)	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]HO)(H){1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(OH)(H)	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:3:4:1:	3:4:	4:4:2:1:	S[6]-2:C[6]-3:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C-4:O-2:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]N)(CCHO)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	C[6](S[6]C[6,6a])(C[6]C[6]N)(CCHO)(H){1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	115.2000	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:3:4:4:	3:4:	4:1:1:1:	S[6]-2:C[6]-3:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]H)(CH3)2	S[6](C[6,6a]N[6,6a]N[6a])(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]C[6]H)(CH3)2{1|C<4>,1|N<2>,1|N<3>}	S[6](C[6,6a]N[6,6a]N[6a])(C[6]C[6]CC){1|H<1>,3|C<3>}	C(C[6]C[6]S[6]C)(H)3	107.8880	4.671	2	107.8880	21.820	2	107.8880	21.820	2	107.8880	21.820	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	N[5a]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[5a]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(H)2	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[5a]HH)(H){2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]S[6]H)(H)2	111.6190	0.691	3	111.6190	0.477	3	111.6190	0.477	3	112.0665	1.119	4	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:1:	3:4:	3:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	N[6a]-3:C[6]-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[6a]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(N[6a]C[5a,6a]C[6a])(C[6]C[6]S[6]H)(H)2	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CN[6a]HH)(H){2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C(N[6a]C[5a,6a]C[6a])(C[6]C[6]S[6]H)(H)2	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	112.0665	1.119	4	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:1:	3:4:	4:1:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){1|O<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(H)3	108.2160	0.000	1	109.5035	3.315	2	109.5035	3.315	2	109.5035	3.315	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:1:	3:4:	4:1:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(H)3	110.7910	0.000	1	109.5035	3.315	2	109.5035	3.315	2	109.5035	3.315	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:1:	3:4:	4:4:1:1:	S[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(CCHH)(H)2	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CCHH)(H){1|S<4>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]S[6]H)(CCHH)(H)2	105.9535	1.691	2	105.9535	2.858	2	105.9535	2.858	2	105.9535	2.858	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:4:	3:4:	4:1:1:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2{1|C<4>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]S[6]C)(H)3	107.6972	2.943	8	107.6972	8.664	8	107.7118	8.187	14	107.7118	8.187	14	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:4:	3:4:	4:1:1:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]C[6]HH)(CH3)2{1|C<4>,3|C<3>}	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CC){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]C)(H)3	107.3205	3.048	4	107.3205	9.289	4	107.7118	8.187	14	107.7118	8.187	14	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	2:4:4:4:	3:4:	4:1:1:1:	S[6]-2:C[6]-4:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CH3)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(H)3	C[6](S[6]C[6,6a])(C[6]N[6]CH)(CH3)2{1|H<1>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]S[6]C)(H)3	108.5525	3.986	2	108.5525	15.888	2	107.7118	8.187	14	107.7118	8.187	14	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:1:	3:4:	4:3:1:1:	N[6]-3:S[6]-2:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C-3:H-1:H-1:	C[6](N[6]C[6a]C[6])(S[6]C[6,6a])(CCHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)	C(C[6]N[6]S[6]H)(COO)(H)2	C[6](N[6]C[6a]C[6])(S[6]C[6,6a])(CCHH)(H){1|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH){1|H<1>,4|C<3>}	C(C[6]N[6]S[6]H)(COO)(H)2	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:1:	4:3:	4:4:4:4:	C[6,6a]-3:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C-4:C-4:C-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H)	S[6](C[6]C[6,6a]CH)(C[6]C[6]C)	C(C[6]C[6,6a]S[6]H)(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H){1|C<4>,1|H<1>,3|C<3>}	S[6](C[6]C[6,6a]CH)(C[6]C[6]C){1|C<4>,2|C<3>}	C(C[6]C[6,6a]S[6]H)(CH3)3	115.5430	0.000	1	115.5430	0.000	1	115.5430	0.000	1	115.5430	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:4:	3:4:	4:1:1:1:	C[5a]-3:S[6]-2:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-4:F-1:F-1:F-1:	C[6](C[5a]C[5a,6a]C[5a])(S[6]C[6,6a])(C[6]C[6]CH)(CF3)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)	C(C[6]C[5a]C[6]S[6])(F)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>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C){1|C<4>,2|H<1>,5|C<3>}	C(C[6]C[5a]C[6]S[6])(F)3	106.4760	0.211	2	106.4760	0.044	2	106.4760	0.044	2	107.7380	2.637	4	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:4:	3:4:	4:1:1:1:	N[4,6]-3:S[6]-2:C-4:C-4:	C[6]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](N[4,6]C[4,6]C[4])(S[6]C[6])(CH3)2	S[6](C[6]C[6a]C[6])(C[6]N[4,6]CC)	C(C[6]N[4,6]S[6]C)(H)3	C[6](N[4,6]C[4,6]C[4])(S[6]C[6])(CH3)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S[6](C[6]C[6a]C[6])(C[6]N[4,6]CC){1|C<4>,4|C<3>}	C(C[6]N[4,6]S[6]C)(H)3	109.0000	1.223	2	109.0000	1.496	2	109.0000	1.496	2	107.7380	2.637	4	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:4:	4:3:	4:1:1:1:	N[6]-3:S[6]-2:C-4:C-4:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](N[6]C[6]H)(S[6]C[6])(CH3)2	S[6](C[6]N[6]CC)(C[6]C[6]N)	C(C[6]N[6]S[6]C)(H)3	C[6](N[6]C[6]H)(S[6]C[6])(CH3)2{1|C<3>,1|N<3>,1|O<1>}	S[6](C[6]N[6]CC)(C[6]C[6]N){1|C<2>,1|C<3>,1|H<1>}	C(C[6]N[6]S[6]C)(H)3	108.1090	4.018	2	108.1090	16.143	2	108.4968	7.487	6	108.4968	7.487	6	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:2:4:4:	4:3:	4:1:1:1:	N[6]-3:S[6]-2:C-4:C-4:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](N[6]C[6]H)(S[6]C[6])(CH3)2	S[6](C[6]N[6]CC)(C[6]N[6]N)	C(C[6]N[6]S[6]C)(H)3	C[6](N[6]C[6]H)(S[6]C[6])(CH3)2{1|N<2>,1|N<3>,1|S<1>}	S[6](C[6]N[6]CC)(C[6]N[6]N){1|C<3>,1|H<1>}	C(C[6]N[6]S[6]C)(H)3	108.6908	2.636	4	108.6908	6.947	4	108.4968	7.487	6	108.4968	7.487	6	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	3:3:2:4:	4:3:	4:1:1:1:	C[6a]-3:C[6]-3:S[6]-2:C-4:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(S[6]C[6])(CH3)	S[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])	C(C[6]C[6a]C[6]S[6])(H)3	C[6](C[6a]C[6a]2)(C[6]C[6]H)(S[6]C[6])(CH3){2|H<1>,5|C<3>}	S[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]){2|H<1>,5|C<3>}	C(C[6]C[6a]C[6]S[6])(H)3	108.1010	0.000	1	108.1010	0.000	1	108.1010	0.000	1	108.1010	0.000	1	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]S[6]CH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(H)3	106.2077	3.616	176	106.2077	13.077	176	106.2418	13.209	177	106.2418	13.209	177	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]S[6]HH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(H)3	112.2420	0.000	1	112.2420	0.000	1	106.2418	13.209	177	106.2418	13.209	177	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:O-2:H-1:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(OH)(H)2	C[6](C[6]S[6]CH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(OH)(H)2	108.7398	3.172	4	108.7398	10.065	4	108.8190	7.580	5	108.1803	8.511	6	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:O-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(OC)(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHO)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(OC)(H)2	109.1360	0.000	1	109.1360	0.000	1	108.8190	7.580	5	108.1803	8.511	6	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:S-2:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(SC[6a])(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CHHS)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(SC[6a])(H)2	104.9870	0.000	1	104.9870	0.000	1	104.9870	0.000	1	108.1803	8.511	6	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]CH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(CH3)(H)2	112.6492	0.688	5	112.6492	0.474	5	108.4989	13.387	13	108.4989	13.387	13	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	3:4:	4:4:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(CH3)(H)2	C[6](C[6]S[6]HH)(S[6]C[5,6])(CCHH)(H){1|C<3>,1|S<2>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6]CH){1|C<3>,2|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(CH3)(H)2	105.9050	1.639	8	105.9050	2.686	8	108.4989	13.387	13	108.4989	13.387	13	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	4:3:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:F-1:F-1:F-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CF3)(H)	S[6](C[6]C[6]CH)(C[6]N[6]N)	C(C[6]C[6]S[6]H)(F)3	C[6](C[6]C[6]HH)(S[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	S[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,2|H<1>}	C(C[6]C[6]S[6]H)(F)3	109.9690	1.450	2	109.9690	2.101	2	109.9690	2.101	2	108.0069	9.183	29	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	4:3:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]N[6]O)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|N<3>,2|O<1>}	S[6](C[6]C[6]CH)(C[6]N[6]O){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]S[6]H)(H)3	108.9480	0.000	1	108.9480	0.000	1	107.8616	9.491	27	108.0069	9.183	29	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	4:3:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]S[6]C)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|S<3>}	S[6](C[6]C[6]CH)(C[6]S[6]C){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]S[6]H)(H)3	106.0220	0.112	2	106.0220	0.012	2	107.8616	9.491	27	108.0069	9.183	29	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:1:	4:3:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6]CH)(C[6]C[6]S)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]S[6]CH)(S[6]C[6])(CH3)(H){1|C<3>,1|S<2>}	S[6](C[6]C[6]CH)(C[6]C[6]S){1|C<4>,1|H<1>,2|S<2>}	C(C[6]C[6]S[6]H)(H)3	107.9696	3.220	24	107.9696	10.371	24	107.8616	9.491	27	108.0069	9.183	29	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:4:	3:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6]-3:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2	S[6](C[6]C[6a]C[6])(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(H)3	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2{1|O<1>,2|C<3>}	S[6](C[6]C[6a]C[6])(C[6]C[6]CC){2|H<1>,4|C<3>}	C(C[6]C[6]S[6]C)(H)3	107.4960	3.203	2	107.4960	10.260	2	107.4960	10.260	2	107.4960	10.260	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP2_SP3	C[6]	S[6]	C	4:2:4:4:	4:3:	4:1:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2	S[6](C[6]C[6]CC)(C[6]C[6]S)	C(C[6]C[6]S[6]C)(H)3	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)2{1|C<3>,1|S<2>,2|H<1>}	S[6](C[6]C[6]CC)(C[6]C[6]S){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]S[6]C)(H)3	108.3595	2.580	2	108.3595	6.658	2	108.3595	6.658	2	108.3595	6.658	2	107.0178	13.022	270	107.0162	13.063	273
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	2:3:3:4:	4:4:	4:1:1:1:	S[6,6]-2:C[6,6]-3:N[6,6]-3:C-4:	C[5,6,6]-4:C[3x6]-4:	C[3x6]-4:H-1:H-1:H-1:	C[3x6](S[6,6]C[5,6,6])(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(CH3)	S[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]N[6,6]C)	C(C[3x6]C[6,6]N[6,6]S[6,6])(H)3	C[3x6](S[6,6]C[5,6,6])(C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(CH3){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]N[6,6]C){1|C<4>,1|H<1>,2|N<3>,2|O<1>,3|C<3>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(H)3	107.9840	0.000	1	107.9840	0.000	1	107.9840	0.000	1	107.9840	0.000	1	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	3:3:2:4:	4:2:	4:1:1:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:S[6,6]-2:	C[3x6]-4:H-1:H-1:H-1:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3)	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6])	C(C[3x6]C[6,6]N[6,6]S[6,6])(H)3	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CH3){1|O<1>,2|C<4>}	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6]){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(H)3	106.5496	0.484	5	106.5496	0.235	5	106.5496	0.235	5	106.5496	0.235	5	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	3:3:2:4:	4:2:	4:2:1:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:S[6,6]-2:	C[3x6]-4:O-2:H-1:H-1:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CHHO)	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6])	C(C[3x6]C[6,6]N[6,6]S[6,6])(OH)(H)2	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CHHO){1|C<3>,1|C<4>,1|O<1>}	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6]){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(OH)(H)2	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	3:3:2:4:	4:2:	4:3:2:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:S[6,6]-2:	C[3x6]-4:C[5a]-3:O-2:H-1:	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(S[6,6]S[6,6])(CC[5a]HO)	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[3x6])	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]H)(S[6,6]S[6,6])(CC[5a]HO){1|O<1>,2|C<4>}	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[3x6]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	110.0280	0.000	1	110.0280	0.000	1	110.0280	0.000	1	108.5910	4.130	2	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	3:3:2:4:	4:2:	4:3:2:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:S[6,6]-2:	C[3x6]-4:C[6a]-3:O-2:H-1:	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CC[6a]HO)	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6])	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[6a]C[6a]2)(OH)(H)	C[3x6](C[6,6]N[5,6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CC[6a]HO){1|O<1>,2|C<4>}	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[5,3x6]){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[6a]C[6a]2)(OH)(H)	107.1540	0.000	1	107.1540	0.000	1	107.1540	0.000	1	108.5910	4.130	2	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[3x6]	S[6,6]	C	3:3:2:4:	4:2:	4:4:4:1:	C[6,6]-3:N[6,6]-3:S[6,6]-2:C-4:	C[3x6]-4:S[6,6]-2:	C[3x6]-4:C-4:C-4:H-1:	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH)	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[3x6])	C(C[3x6]C[6,6]N[6,6]S[6,6])(CH3)2(H)	C[3x6](C[6,6]N[6,6]O)(N[6,6]C[6,6]C)(S[6,6]S[6,6])(CCCH){1|C<4>,1|H<1>,1|O<1>}	S[6,6](C[3x6]C[6,6]N[6,6]C)(S[6,6]C[3x6]){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[3x6]C[6,6]N[6,6]S[6,6])(CH3)2(H)	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	108.1300	0.000	1	107.2724	1.417	10	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:3:4:	4:4:	4:1:1:1:	S[6]-2:S[6]-2:C-3:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6])2(CC[6a]O)(CH3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(H)3	C[6](S[6]C[6])2(CC[6a]O)(CH3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(H)3	106.6570	2.328	2	106.6570	5.419	2	106.6570	5.419	2	106.6570	5.419	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CCHH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[6]S[6]2H)(CCHH)(H)2	108.6905	2.078	2	108.6905	4.319	2	109.2201	2.328	16	109.2201	2.328	16	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CCHH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[6]S[6]2H)(CCHO)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[6]S[6]2H)(CCHO)(H)2	108.4695	3.221	2	108.4695	10.374	2	109.2201	2.328	16	109.2201	2.328	16	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CCHH)(H)	S[6](C[6]S[6]CH)2	C(C[6]S[6]2H)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)(H){1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]S[6]CH)2{1|C<4>}	C(C[6]S[6]2H)(CCHH)(H)2	109.4335	1.279	12	109.4335	1.635	12	109.2201	2.328	16	109.2201	2.328	16	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:2:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O-2:H-1:	C[6](S[6]C[6])2(CC[5]HO)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	C[6](S[6]C[6])2(CC[5]HO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(OH)(H)	109.1855	0.158	2	109.1855	0.025	2	109.1855	0.025	2	109.1855	0.025	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:4:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-4:H-1:	C[6](S[6]C[6])2(CCCH)(H)	S[6](C[6]C[6,6]HH)(C[6]S[6]CH)	C(C[6]S[6]2H)(CH3)2(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6,6]HH)(C[6]S[6]CH){3|C<4>}	C(C[6]S[6]2H)(CH3)2(H)	109.8740	1.441	2	109.8740	2.077	2	110.6651	1.139	8	110.6651	1.139	8	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:4:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-4:H-1:	C[6](S[6]C[6])2(CCCH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[6]S[6]2H)(CCHH)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[6]S[6]2H)(CCHH)(CH3)(H)	111.3940	1.228	2	111.3940	1.507	2	110.6651	1.139	8	110.6651	1.139	8	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:1:	4:4:	4:4:4:1:	S[6]-2:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-4:H-1:	C[6](S[6]C[6])2(CCCH)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[6]S[6]2H)(CCHO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[6]S[6]2H)(CCHO)(CH3)(H)	110.6963	0.832	4	110.6963	0.691	4	110.6651	1.139	8	110.6651	1.139	8	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:3:	4:4:	4:4:3:1:	S[6]-2:S[6]-2:C-4:C-3:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-3:H-1:	C[6](S[6]C[6])2(CCCH)(COO)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CH3)(CCH)(H)	C[6](S[6]C[6])2(CCCH)(COO){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CH3)(CCH)(H)	106.7621	5.203	4	106.7621	27.068	4	106.7621	27.068	4	106.7621	27.068	4	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:1:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6])2(CCHO)(CH3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(H)3	C[6](S[6]C[6])2(CCHO)(CH3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(H)3	104.5485	0.455	2	104.5485	0.207	2	104.5485	0.207	2	104.5485	0.207	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:3:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:H-1:	C[6](S[6]C[6])2(CCCH)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CCH)(H)2	C[6](S[6]C[6])2(CCCH)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CCH)(H)2	109.5830	0.059	2	109.5830	0.004	2	109.5830	0.004	2	109.5830	0.004	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CCHH)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CCHH)(H)2	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CCHH)(H)2	108.6026	3.371	40	108.6026	11.366	40	108.3031	11.284	50	108.2266	10.671	54	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CCHH)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CC[6]HH)(H)2	C[6](S[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CC[6]HH)(H)2	106.3882	3.144	8	106.3882	9.882	8	108.3031	11.284	50	108.2266	10.671	54	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CCHO)(H)2	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CCHO)(H)2	109.9730	1.407	2	109.9730	1.980	2	108.3031	11.284	50	108.2266	10.671	54	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:1:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:H-1:H-1:	C[6](S[6]C[6])2(CC[6]HH)(CC3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]C[6]O[6]H)(C[6]S[6]2C)(H)2	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(C[6]S[6]2C)(H)2	107.2698	1.701	4	107.2698	2.893	4	107.2698	2.893	4	108.2266	10.671	54	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:2:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:O-2:H-1:	C[6](S[6]C[6])2(CCHO)(CH3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	C[6](S[6]C[6])2(CCHO)(CH3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CC[6]CH)(OSi)(H)	112.5565	1.620	2	112.5565	2.624	2	112.5565	2.624	2	112.5565	2.624	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:3:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:N-3:H-1:	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	106.1745	4.129	2	106.1745	17.047	2	106.1745	17.047	2	109.1925	9.534	6	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:3:1:	S[6]-2:S[6]-2:C-4:Si-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-3:H-1:	C[6](S[6]C[6])2(CCCH)(SiC3)	S[6](C[6]S[6]SiC)(C[6]C[6]HH)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	C[6](S[6]C[6])2(CCCH)(SiC3){1|C<4>,4|H<1>}	S[6](C[6]S[6]SiC)(C[6]C[6]HH){1|C<4>,2|H<1>}	C(C[6]S[6]2Si)(CH3)(CHO)(H)	110.7015	1.049	4	110.7015	1.100	4	110.7015	1.100	4	109.1925	9.534	6	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:4:1:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-4:H-1:	C[6](S[6]C[6])2(CCCH)(CCHH)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	C[6](S[6]C[6])2(CCCH)(CCHH){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CC[6]HO)(CH3)(H)	107.3145	0.661	2	107.3145	0.437	2	107.3145	0.437	2	107.3145	0.437	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	2:2:4:4:	4:4:	4:4:4:4:	S[6]-2:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:C-4:C-4:	C[6](S[6]C[6])2(CC[6]HH)(CC3)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(CCHO)(CH3)2	C[6](S[6]C[6])2(CC[6]HH)(CC3){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(CCHO)(CH3)2	108.5390	1.981	4	108.5390	3.925	4	108.5390	3.925	4	108.5390	3.925	4	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:2:4:	4:4:	4:1:1:1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C(C[6]C[6a]S[6]2)(H)3	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6a]S[6]2)(H)3	105.7970	0.013	2	105.7970	0.000	2	105.7970	0.000	2	105.7970	0.000	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:2:4:	4:4:	4:2:1:1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:O-2:H-1:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C(C[6]C[6a]S[6]2)(OC)(H)2	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6a]S[6]2)(OC)(H)2	109.7010	4.878	2	109.7010	23.791	2	109.7010	23.791	2	109.7010	23.791	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:2:4:	4:4:	4:4:2:1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O-2:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	104.8880	3.116	2	104.8880	9.706	2	104.8880	9.706	2	104.8880	9.706	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:2:4:	4:4:	4:4:4:1:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C[3]-4:C-4:H-1:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6a]S[6]2)(C[3]C[3]O[3]H)(CCHH)(H)	107.5105	0.375	2	107.5105	0.141	2	107.5105	0.141	2	107.5105	0.141	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:4:1:	4:4:	4:1:1:1:	S[6]-3:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6]N)(S[6]C[6])(CH3)(H)	S[6](C[6]S[6]CH)(C[6]S[6]HH)	C(C[6]S[6]2H)(H)3	C[6](S[6]C[6]N)(S[6]C[6])(CH3)(H){1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]S[6]CH)(C[6]S[6]HH){1|C<4>,1|N<2>}	C(C[6]S[6]2H)(H)3	108.9090	0.547	2	108.9090	0.300	2	108.9090	0.300	2	108.9090	0.300	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	3:2:4:4:	4:4:	4:1:1:1:	S[6]-3:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](S[6]C[6]O)(S[6]C[6])(CH3)2	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(H)3	C[6](S[6]C[6]O)(S[6]C[6])(CH3)2{2|C<4>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,1|O<1>,2|H<1>}	C(C[6]S[6]2C)(H)3	110.2790	5.251	2	110.2790	27.573	2	110.2790	27.573	2	110.2790	27.573	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:1:	4:4:	3:4:3:1:	C-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:N-3:H-1:	C[6](CC[6a]HN)(S[6]C[6])2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	C[6](CC[6a]HN)(S[6]C[6])2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	108.2000	0.045	2	108.2000	0.002	2	108.2000	0.002	2	108.2000	0.002	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:1:	4:4:	4:4:3:1:	C-4:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:N[4]-3:H-1:	C[6](CC[5]N[4]H)(S[6]C[6])2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	C[6](CC[5]N[4]H)(S[6]C[6])2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH){1|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	113.2218	1.016	4	113.2218	1.032	4	113.2218	1.032	4	113.2218	1.032	4	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:3:	4:4:	3:4:3:1:	C-4:S[6]-2:S[6]-2:C-3:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:C-3:H-1:	C[6](CC[6a]CH)(S[6]C[6])2(CCO)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C[6](CC[6a]CH)(S[6]C[6])2(CCO){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	107.2715	4.651	2	107.2715	21.628	2	107.2715	21.628	2	107.2715	21.628	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:4:	4:4:	3:4:1:1:	C-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:H-1:H-1:	C[6](CC[6a]HH)(S[6]C[6])2(CHHN)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6a]C[6a]2)(C[6]S[6]2C)(H)2	C[6](CC[6a]HH)(S[6]C[6])2(CHHN){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]S[6]2C)(H)2	105.7195	0.708	2	105.7195	0.501	2	105.7195	0.501	2	105.7195	0.501	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:4:	4:4:	4:3:1:1:	C-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:N-3:H-1:H-1:	C[6](CC[6a]HH)(S[6]C[6])2(CHHN)	S[6](C[6]C[6]HH)(C[6]S[6]CC)	C(C[6]S[6]2C)(NCC)(H)2	C[6](CC[6a]HH)(S[6]C[6])2(CHHN){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CC){1|C<4>,2|H<1>}	C(C[6]S[6]2C)(NCC)(H)2	110.7025	3.813	2	110.7025	14.542	2	110.7025	14.542	2	110.7025	14.542	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:2:4:	4:4:	4:4:1:1:	C[3]-4:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:C-4:H-1:H-1:	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH)	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH)	C(C[6]C[3]S[6]2)(CH3)(H)2	C[6](C[3]C[3]2H)(S[6]C[6])2(CCHH){1|C<3>,2|C<4>,6|H<1>}	S[6](C[6]C[3]S[6]C)(C[6]C[6]HH){3|C<4>,3|H<1>}	C(C[6]C[3]S[6]2)(CH3)(H)2	110.4750	1.218	2	110.4750	1.483	2	110.4750	1.483	2	110.4750	1.483	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:1:	4:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[5,6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[5,6])(CH3)(H)	S[6](C[5,6]N[5,6]C[5a]S[5])(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]C[6]HH)(S[6]C[5,6])(CH3)(H){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	S[6](C[5,6]N[5,6]C[5a]S[5])(C[6]C[6]CH){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]H)(H)3	110.2200	2.024	2	110.2200	4.096	2	110.2200	4.096	2	109.3047	4.561	3	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:1:	4:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C(C[6]C[6]S[6]H)(H)3	C[6](C[6]C[6]HH)(S[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(H)3	107.4740	0.000	1	107.4740	0.000	1	107.4740	0.000	1	109.3047	4.561	3	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:1:	4:4:	4:2:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:O-2:H-1:H-1:	C[6](C[6]C[6]HO)(S[6]C[6])(CHHO)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)	C(C[6]C[6]S[6]H)(OH)(H)2	C[6](C[6]C[6]HO)(S[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]S[6]H)(OH)(H)2	108.3475	1.935	2	108.3475	3.746	2	108.3475	3.746	2	108.3475	3.746	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:1:	4:4:	4:3:1:1:	C[6]-4:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:H-1:	C[6](C[6]C[6]HH)(S[6]C[6])(CCHH)(H)	S[6](C[6]C[6]CH)2	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	C[6](C[6]C[6]HH)(S[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	S[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C(C[6]C[6]S[6]H)(CC[6a]O)(H)2	105.5120	1.256	2	105.5120	1.577	2	105.5120	1.577	2	105.5120	1.577	2	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:4:	4:4:	4:1:1:1:	C[5,6]-4:S[6]-2:C-4:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[5,6]O[5,6]C[6a]O[5])(S[6]C[6])(CH3)2	S[6](C[6]C[5,6]CC)2	C(C[6]C[5,6]S[6]C)(H)3	C[6](C[5,6]O[5,6]C[6a]O[5])(S[6]C[6])(CH3)2{1|O<2>,2|C<3>,3|C<4>}	S[6](C[6]C[5,6]CC)2{2|C<3>,3|O<2>}	C(C[6]C[5,6]S[6]C)(H)3	108.1815	4.144	4	108.1815	17.169	4	108.1815	17.169	4	107.8697	8.086	8	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:2:4:4:	4:4:	4:1:1:1:	C[6]-4:S[6]-2:C-4:C-4:	C[6,6]-4:C[6]-4:	C[6]-4:F-1:F-1:F-1:	C[6](C[6]C[6,6]HH)(S[6]C[6,6])(CF3)2	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC)	C(C[6]C[6]S[6]C)(F)3	C[6](C[6]C[6,6]HH)(S[6]C[6,6])(CF3)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC){2|C<4>,4|H<1>}	C(C[6]C[6]S[6]C)(F)3	107.5580	1.200	4	107.5580	1.441	4	107.5580	1.441	4	107.8697	8.086	8	108.6524	9.148	147	108.5645	8.757	157
466	286	490	0:SP3_SP3_SP3	C[6]	S[6]	C	4:3:2:4:	4:4:	4:1:1:1:	C[6]-4:S[6]-3:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]C[6]O[6]H)(S[6]C[6]O)(S[6]C[6])(CH3)	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)	C(C[6]C[6]S[6]2)(H)3	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>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6]S[6]2)(H)3	114.1960	0.246	2	114.1960	0.061	2	114.1960	0.061	2	114.1960	0.061	2	108.6524	9.148	147	108.5645	8.757	157
466	286	542	6:SP3_SP2_SP2	C[6]	S[6]	N[5,6]	3:2:1:1:	4:3:	3:3:4:	N[5,6]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6](N[5,6]C[5,6a]C[5,6])(S[6]C[6])(H)2	S[6](C[6]N[5,6]HH)(C[6]N[6]N)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]S[6]HH)	C[6](N[5,6]C[5,6a]C[5,6])(S[6]C[6])(H)2{1|N<2>,2|C<3>,2|N<3>}	S[6](C[6]N[5,6]HH)(C[6]N[6]N){2|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]S[6]HH){1|C<4>,1|H<1>,3|C<3>}	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1
466	286	542	6:SP3_SP3_SP3	C[6]	S[6]	N[5,6]	3:3:2:1:	4:4:	4:4:3:	N[5,6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:N[5,6]-3:	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]S[6]H)(N[5,6]C[5]C[6])	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(S[6]C[6])(H){2|C<4>,4|C<3>,5|H<1>}	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]S[6]H)(N[5,6]C[5]C[6]){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1
466	286	622	0:SP3_SP2_SP3	C[6,6]	S[6]	O[6]	4:2:2:1:	4:3:	4:4:	C[6,6]-4:S[6]-2:O[6]-2:H-1:	C[6,6]-4:C[5,6]-3:	C[6,6]-4:C[6]-4:	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6]S[5])	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6]S[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|S<2>}	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,1|S<2>,3|H<1>}	109.3230	1.540	4	109.3230	2.373	4	109.3230	2.373	4	109.3230	2.373	4	109.3230	2.373	4	109.3230	2.373	4
466	286	622	0:SP3_SP3_SP3	C[6,6]	S[6]	O[6]	2:2:2:2:	4:4:	4:4:	O[6]-2:O[6]-2:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](O[6]C[6])2(S[6]C[6])2	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH)	O[6](C[6,6]O[6]S[6]2)(C[6]C[6]HH)	C[6,6](O[6]C[6])2(S[6]C[6])2{2|C<4>,8|H<1>}	S[6](C[6,6]O[6]2S[6])(C[6]C[6]HH){2|H<1>,3|C<4>}	O[6](C[6,6]O[6]S[6]2)(C[6]C[6]HH){2|H<1>,3|C<4>}	108.1243	3.443	4	108.1243	11.853	4	108.1243	11.853	4	108.1243	11.853	4	107.2322	12.869	5	107.2322	12.869	5
466	286	622	0:SP3_SP3_SP3	C[6,6]	S[6]	O[6]	4:2:2:1:	4:4:	4:4:	C[6,6]-4:O[6]-2:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|S<2>,2|C<4>,3|H<1>}	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	103.6640	0.000	1	103.6640	0.000	1	103.6640	0.000	1	103.6640	0.000	1	107.2322	12.869	5	107.2322	12.869	5
466	286	622	6:SP3_SP2_SP2	C[6]	S[6]	O[6]	3:2:2:3:	3:4:	4:3:	C[6a]-3:S[6]-2:O[6]-2:C-3:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(O[6]C[6])(CCH)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)	O[6](C[6]C[6a]S[6]C)(C[6]C[6,6a]O)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(O[6]C[6])(CCH){1|O<1>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C){1|H<1>,5|C<3>}	O[6](C[6]C[6a]S[6]C)(C[6]C[6,6a]O){4|C<3>}	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1
466	286	622	6:SP3_SP3_SP3	C[6,6]	S[6]	O[6,6]	2:4:2:1:	4:4:	4:4:	O[6,6]-2:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC)	O[6,6](C[6,6]C[6]S[6]H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H){1|H<1>,1|S<2>,5|C<4>}	S[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]CC){2|C<4>,4|H<1>}	O[6,6](C[6,6]C[6]S[6]H)2{2|C<4>,4|H<1>}	109.1875	0.064	2	109.1875	0.004	2	109.1875	0.004	2	109.1875	0.004	2	109.1875	0.004	2	110.0433	2.199	3
466	286	622	6:SP3_SP3_SP3	C[6]	S[6]	O[6]	3:2:2:1:	4:4:	4:4:	C[6a]-3:O[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H)	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	O[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H){1|C<4>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	110.0433	2.199	3
466	286	643	0:SP3_SP2_SP2	C[6,6]	S[6]	C[6,6a]	3:3:2:1:	4:3:	4:3:3:	C[6,6a]-3:N[6,6]-3:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(S[6]C[6,6a])(H)	S[6](C[6,6]C[6,6a]N[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[6,6a](C[6,6]N[6,6]S[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(S[6]C[6,6a])(H){1|C<4>,4|C<3>,5|H<1>}	S[6](C[6,6]C[6,6a]N[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|H<1>,2|C<4>,4|C<3>}	C[6,6a](C[6,6]N[6,6]S[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	104.0680	1.113	3	104.0680	1.240	3	104.0680	1.240	3	104.0680	1.240	3	103.6548	1.510	4	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6,6]	S[6]	C[6,6a]	3:4:4:2:	4:3:	3:4:3:	C[6,6a]-3:C[6]-4:C[6]-4:S[6]-2:	C[6,6]-4:C[6]-3:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6])	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N)	C[6,6a](C[6,6a]C[6a]C[6])(C[6,6]C[6]2S[6])(C[6a]C[6a]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(C[6]C[6]HH)(S[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,5|H<1>}	S[6](C[6,6]C[6,6a]C[6]2)(C[6]N[6]N){2|C<3>,3|C<4>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6,6]C[6]2S[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,7|H<1>}	102.4150	0.000	1	102.4150	0.000	1	102.4150	0.000	1	102.4150	0.000	1	103.6548	1.510	4	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:2:1:	3:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	109.4240	0.000	1	109.4240	0.000	1	109.4240	0.000	1	109.4240	0.000	1	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:2:2:	3:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:O-2:	C[5a,6]-3:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC)	S[6](C[5a,6]C[5a,5a]C[5a,6])(C[6]C[6a]S[6]O)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O)	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC){1|S<1>,2|H<1>,4|C<3>}	S[6](C[5a,6]C[5a,5a]C[5a,6])(C[6]C[6a]S[6]O){1|N<3>,1|S<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O){2|H<1>,3|C<3>}	109.8410	1.498	2	109.8410	2.243	2	109.8410	2.243	2	109.8410	2.243	2	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:2:2:	4:3:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:O-2:	C[6]-4:C[6]-3:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC)	S[6](C[6]C[6a]S[6]O)(C[6]C[5a,6]S)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O)	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(S[6]C[6])(OC){1|S<1>,2|H<1>,4|C<3>}	S[6](C[6]C[6a]S[6]O)(C[6]C[5a,6]S){1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O){2|H<1>,3|C<3>}	105.3805	1.628	2	105.3805	2.652	2	106.1093	2.105	4	106.1093	2.105	4	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:2:2:	4:3:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:O-2:	C[6]-4:C[6]-3:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(OC)	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O)	C[6](C[6a]C[6a]2)(S[6]C[6])2(OC){2|H<1>,2|S<2>,3|C<3>}	S[6](C[6]C[6a]S[6]O)(C[6]C[6]S){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2O){2|H<1>,3|C<3>}	106.8380	1.240	2	106.8380	1.538	2	106.1093	2.105	4	106.1093	2.105	4	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:2:3:	3:4:	4:3:3:	C[6a]-3:S[6]-2:O[6]-2:C-3:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(O[6]C[6])(CCH)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)	C[6a](C[6]O[6]S[6]C)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(O[6]C[6])(CCH){1|O<1>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C){1|H<1>,5|C<3>}	C[6a](C[6]O[6]S[6]C)(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	105.4780	0.000	1	105.4780	0.000	1	105.4780	0.000	1	105.4780	0.000	1	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(C[6]C[6]C)(H)	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[5a,6])(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H){1|C<4>,6|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	111.7310	0.000	1	111.7310	0.000	1	111.7310	0.000	1	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]C)(H){3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	111.9440	0.000	1	111.9440	0.000	1	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H){3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){2|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	110.9910	0.000	1	111.4973	0.620	4	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H){3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){2|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	111.6660	0.872	3	111.4973	0.620	4	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H)	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]H)(H){1|N<2>,3|C<3>,3|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H){1|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	105.4230	0.000	1	105.4230	0.000	1	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H){1|Br<1>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	111.5850	0.000	1	111.5455	0.003	2	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H){1|Br<1>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|N<3>,1|O<2>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	111.5060	0.000	1	111.5455	0.003	2	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H){3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	111.5680	0.000	1	111.5680	0.000	1	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H)	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]N)(H){1|N<2>,3|C<3>,3|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H){1|N<3>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	111.7860	0.000	1	111.7860	0.000	1	110.9801	4.042	10	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:N[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(N[6]C[6]C)(H)	S[6](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(N[6]C[6]C)(H){1|S<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]N[6]H){2|C<4>,4|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	109.6410	0.000	1	109.6410	0.000	1	107.1060	12.852	2	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:3:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:N[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(N[6]C[6]H)(H)	S[6](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(N[6]C[6]H)(H){1|Cl<1>,1|S<2>,2|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]N[6]H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	104.5710	0.000	1	104.5710	0.000	1	107.1060	12.852	2	110.4418	6.337	13	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:4:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]CH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	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>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	105.9740	1.874	2	105.9740	3.511	2	106.7283	1.557	8	106.7283	1.557	8	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:4:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HH)(H){3|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	105.1800	0.000	1	105.1800	0.000	1	106.7283	1.557	8	106.7283	1.557	8	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:4:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|C<4>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	108.3290	0.000	1	107.6643	0.556	3	106.7283	1.557	8	106.7283	1.557	8	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:4:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	107.3320	0.670	2	107.6643	0.556	3	106.7283	1.557	8	106.7283	1.557	8	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:2:4:1:	3:4:	4:3:3:	C[6a]-3:S[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H)	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(C[6]C[6]HN)(H){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	106.8525	0.281	2	106.8525	0.079	2	106.7283	1.557	8	106.7283	1.557	8	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	3:4:	4:3:3:	C[6,6a]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6a]H)	C[6a](C[6]C[6,6a]S[6]H)(C[6a]C[6a]H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|S<2>,2|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6a]H){1|H<1>,6|C<3>}	C[6a](C[6]C[6,6a]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	112.5140	0.587	2	112.5140	0.344	2	112.5140	0.344	2	112.2205	0.378	10	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	3:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|H<1>,4|C<3>}	112.6980	0.000	1	112.6980	0.000	1	112.1471	0.406	8	112.2205	0.378	10	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	3:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,2|H<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{1|H<1>,1|N<3>,4|C<3>}	111.6970	0.000	1	111.9980	0.457	6	112.1471	0.406	8	112.2205	0.378	10	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	3:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,2|H<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	112.0582	0.738	5	111.9980	0.457	6	112.1471	0.406	8	112.2205	0.378	10	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	3:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]N[6]H){6|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	112.4910	0.000	1	112.4910	0.000	1	112.1471	0.406	8	112.2205	0.378	10	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	4:3:	4:3:3:	C[6a]-3:C[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]C)(S[6]C[6])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N){4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	110.5370	0.000	1	110.5370	0.000	1	108.9725	4.895	2	108.9725	4.895	2	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:1:	4:3:	4:3:3:	C[6a]-3:C[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]N[6]O)(S[6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	107.4080	0.000	1	107.4080	0.000	1	108.9725	4.895	2	108.9725	4.895	2	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:3:2:4:	4:3:	4:3:3:	C[6a]-3:C[6]-3:S[6]-2:C-4:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]H)(S[6]C[6])(CH3)	S[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])	C[6a](C[6]C[6]S[6]C)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]H)(S[6]C[6])(CH3){2|H<1>,5|C<3>}	S[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]){2|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]C)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	104.8870	0.000	1	104.8870	0.000	1	104.8870	0.000	1	104.8870	0.000	1	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:4:2:1:	3:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H)	S[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(S[6]C[5,6])(H){1|S<2>,2|H<1>,3|C<3>}	S[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6]H){2|H<1>,2|S<2>,3|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|S<2>,4|H<1>}	108.6100	0.000	1	108.6100	0.000	1	108.6100	0.000	1	107.7895	1.346	2	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:4:2:1:	3:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	S[6](C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,4|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	106.9690	0.000	1	106.9690	0.000	1	106.9690	0.000	1	107.7895	1.346	2	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:4:2:1:	4:3:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6]){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	107.7180	0.000	1	107.7180	0.000	1	106.8927	0.892	7	106.8927	0.892	7	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:4:2:1:	4:3:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N){2|H<1>,4|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{3|C<3>,4|H<1>}	107.4897	0.679	3	106.7552	0.911	6	106.8927	0.892	7	106.8927	0.892	7	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	3:4:2:1:	4:3:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){2|N<3>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]N[6]N){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	106.0207	0.446	3	106.7552	0.911	6	106.8927	0.892	7	106.8927	0.892	7	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	4:3:2:1:	3:4:	4:3:3:	C[5,6]-4:C[6a]-3:S[6]-2:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(S[6]C[5a,6])(H)	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)	C[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)2	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(S[6]C[5a,6])(H){1|S<1>,2|N<3>,3|H<1>,6|C<3>}	S[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H){2|C<4>,6|C<3>}	C[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	105.8230	0.000	1	105.8230	0.000	1	105.8230	0.000	1	107.6205	1.723	4	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	4:3:2:1:	3:4:	4:3:3:	C[5,6]-4:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[5,6]C[5]2C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)	C[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)2	C[6](C[5,6]C[5]2C[6])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,5|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H){1|H<1>,2|C<4>,5|C<3>}	C[6a](C[6]C[5,6]S[6]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>}	108.5005	0.623	2	108.5005	0.388	2	108.5005	0.388	2	107.6205	1.723	4	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	4:3:2:1:	3:4:	4:3:3:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.6205	1.723	4	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP2	C[6]	S[6]	C[6a]	4:3:2:2:	3:4:	4:3:3:	C[5,6]-4:C[6a]-3:S[6]-2:O-2:	C[6,6a]-3:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(S[6]C[6,6a])(OH)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]O)	C[6a](C[6]C[5,6]S[6]O)(C[6a]C[6a]H)2	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(S[6]C[6,6a])(OH){3|H<1>,7|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6]C[5,6]S[6]O)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	108.8597	7.149	56	108.5127	8.455	60
466	286	643	0:SP3_SP2_SP3	C[6,6]	S[6]	C[6,6a]	3:4:2:2:	4:4:	3:4:3:	C[6,6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH)	C[6,6a](C[6,6a]C[6a]C[6])(C[6,6]C[6]S[6]2)(C[6a]C[6a]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(S[6]C[6])2{2|C<3>,2|C<4>,7|H<1>}	S[6](C[6,6]C[6,6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6,6]C[6]S[6]2)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	106.0855	2.099	2	106.0855	4.407	2	106.0855	4.407	2	106.0855	4.407	2	106.0855	4.407	2	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a,6a]C[6a])(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(C[6]S[6]2H)	C[6](C[6a]C[6a,6a]C[6a])(S[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(C[6]S[6]2H){2|C<4>,2|H<1>,3|C<3>}	110.4955	1.773	2	110.4955	3.143	2	110.4955	3.143	2	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6,6a])(S[6]C[6])(H){1|O<2>,3|H<1>,4|C<3>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH){4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	109.6570	0.000	1	109.6570	0.000	1	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(C[6]S[6]2H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	109.7215	0.462	4	109.7215	0.214	4	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	109.5525	1.300	2	109.5525	1.691	2	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]F)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,2|F<1>,4|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]F)2(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	111.1775	0.462	2	111.1775	0.213	2	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	108.2155	2.090	2	108.8144	2.565	14	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	108.9142	1.599	12	108.8144	2.565	14	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	110.2245	1.563	2	110.2245	2.444	2	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	109.8855	0.190	2	109.2842	1.094	10	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	108.3375	0.342	2	109.2842	1.094	10	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|C<3>,1|H<1>,3|C<4>}	110.2340	1.397	2	109.2842	1.094	10	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	108.3485	0.551	2	109.2842	1.094	10	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|C<3>,2|C<4>,2|H<1>}	109.6155	1.070	2	109.2842	1.094	10	109.3341	1.799	35	109.3969	1.857	37	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:1:	4:4:	4:3:2:	C[6a]-3:O[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:N[6a]-2:	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H)	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6a](C[6]O[6]S[6]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H){1|C<4>,2|C<3>,5|H<1>}	S[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[6a](C[6]O[6]S[6]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	107.2520	0.000	1	107.2520	0.000	1	107.2520	0.000	1	107.2520	0.000	1	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:4:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[3]CH){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C){1|C<3>,2|C<4>,2|H<1>}	112.1075	2.118	2	112.1075	4.485	2	111.5411	7.499	8	111.5411	7.499	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:4:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CC[5]HO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C){1|C<3>,1|H<1>,3|C<4>}	113.3305	1.039	2	113.3305	1.079	2	111.5411	7.499	8	111.5411	7.499	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:4:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CH3){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.2095	1.005	2	113.2095	1.010	2	111.5411	7.499	8	111.5411	7.499	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:2:2:4:	4:4:	3:3:4:	C[6a]-3:S[6]-2:S[6]-2:C-4:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO)	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C)	C[6](C[6a]C[6a]2)(S[6]C[6])2(CHHO){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2C){1|C<3>,2|C<4>,2|H<1>}	107.5170	0.960	2	107.5170	0.922	2	111.5411	7.499	8	111.5411	7.499	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	3:3:4:	C[6a]-3:S[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6]O)(S[6]C[6])(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H)	C[6](C[6a]C[6a]2)(S[6]C[6]O)(S[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[6]S[6]2H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	107.3820	0.000	1	107.3820	0.000	1	107.3820	0.000	1	107.3820	0.000	1	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	C[5a,6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)	C[6a](C[6]C[5a,6]S[6]H)(C[6a]C[6a]H)2	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(S[6]C[6])(H){2|C<4>,3|H<1>,5|C<3>}	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6a](C[6]C[5a,6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	C[6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6]C[5]S[6])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6]C[5]S[6])(C[6a]C[6a]2)(S[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|S<2>,2|C<3>,2|H<1>}	114.2080	0.000	1	114.2080	0.000	1	114.2080	0.000	1	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	C[6a]-3:N[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(N[6]C[6]S)(S[6]C[6])(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(N[6]C[6]S)(S[6]C[6])(H){1|C<4>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	114.3470	0.000	1	114.3470	0.000	1	114.3470	0.000	1	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	N[5,6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)	C[6a](C[6]N[5,6]S[6]H)(C[6a]C[6a]H)2	C[6](N[5,6]N[5,6]C[5])(C[6a]C[6a]2)(S[6]C[6])(H){2|C<4>,4|C<3>,5|H<1>}	S[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6]N[5,6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	107.8770	0.000	1	107.8770	0.000	1	107.8770	0.000	1	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	107.9600	0.000	1	110.0607	6.118	4	110.0607	6.118	4	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:3:2:1:	4:4:	4:3:3:	N[6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6a](C[6]N[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	110.7610	2.497	3	110.0607	6.118	4	110.0607	6.118	4	111.4469	9.534	8	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	3:4:3:	C[6a]-3:C[5,6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6a,6a]-3:C[6]-4:C[6a]-3:	C[6](C[6a]C[6a,6a]C[6a])(C[5,6]C[5,6]C[5]H)(S[6]C[6])(H)	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6]C[5,6]S[6]H)(C[6a]C[6a]H)	C[6](C[6a]C[6a,6a]C[6a])(C[5,6]C[5,6]C[5]H)(S[6]C[6])(H){1|S<2>,2|C<4>,3|C<3>,6|H<1>}	S[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6]C[5,6]S[6]H)(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	111.1265	0.234	2	111.1265	0.055	2	111.1265	0.055	2	111.1265	0.055	2	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){1|C<4>,3|C<3>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,4|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,4|H<1>}	109.2210	1.621	2	109.0560	1.395	3	109.0560	1.395	3	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6,6])(H){2|C<3>,2|C<4>,5|H<1>}	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<4>,3|C<3>,5|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,4|H<1>}	108.7260	0.000	1	109.0560	1.395	3	109.0560	1.395	3	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	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>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	106.3090	0.000	1	106.3090	0.000	1	108.9283	3.280	7	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	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>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	108.8110	0.000	1	108.8110	0.000	1	108.9283	3.280	7	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){4|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	108.5620	0.000	1	108.5620	0.000	1	108.9283	3.280	7	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)2	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(S[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)2{4|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	109.9133	2.207	3	109.9133	4.869	3	108.9283	3.280	7	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:1:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(S[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	S[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	109.0760	0.000	1	109.0760	0.000	1	108.9283	3.280	7	108.9666	2.500	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	3:4:2:2:	4:4:	4:3:3:	C[6a]-3:C[6]-4:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]2)(C[6a]C[6a]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]2H)(S[6]C[6])2{10|H<1>,2|C<4>,3|C<3>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	C[6a](C[6]C[6]S[6]2)(C[6a]C[6a]H)2{1|C<3>,3|H<1>,4|C<4>}	111.9460	0.961	4	111.9460	0.923	4	111.9460	0.923	4	111.9460	0.923	4	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:1:	4:4:	4:3:3:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]F)(C[6a]C[6a]H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H){1|F<1>,2|C<4>,3|C<3>,6|H<1>}	S[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	106.7980	0.000	1	106.7980	0.000	1	108.8562	1.890	5	109.0856	1.973	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:1:	4:4:	4:3:3:	C[6,6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6,6]C[6a]H)2	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|N<3>,4|C<3>,6|H<1>}	S[6](C[6]C[6,6]C[6a]H)2{2|H<1>,3|C<4>,4|C<3>}	C[6a](C[6]C[6,6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,3|H<1>}	109.3708	0.869	4	109.3708	0.754	4	108.8562	1.890	5	109.0856	1.973	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:1:	4:4:	4:3:3:	C[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]C[6]H)2	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H){1|C<4>,1|N<3>,1|S<2>,3|C<3>,3|H<1>}	S[6](C[6]C[6a]C[6]H)2{1|C<4>,4|C<3>,4|H<1>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,4|H<1>}	107.6835	0.415	2	107.6835	0.172	2	108.4920	2.047	3	109.0856	1.973	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:1:	4:4:	4:3:3:	C[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(S[6]C[6])(H){3|H<1>,5|C<3>}	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6a](C[6]C[6]S[6]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	110.1090	0.000	1	110.1090	0.000	1	108.4920	2.047	3	109.0856	1.973	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:1:	4:4:	4:3:3:	Si[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](Si[6]C[6,6a]CC)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH)	C[6a](C[6]Si[6]S[6]H)(C[6a]C[6a]H)2	C[6](Si[6]C[6,6a]CC)(C[6a]C[6a]2)(S[6]C[6])(H){4|C<3>,4|H<1>}	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH){2|C<4>,4|C<3>}	C[6a](C[6]Si[6]S[6]H)(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	110.5495	0.704	2	110.5495	0.495	2	110.5495	0.495	2	109.0856	1.973	10	109.9134	4.023	85	109.8254	4.314	87
466	286	643	0:SP3_SP2_SP3	C[6]	S[6]	C[6a]	4:3:2:2:	4:4:	4:3:3:	C[6]-4:C[6a]-3:S[6]-2:S[6]-2:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:C[6a]-3:	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH)	C[6a](C[6]C[6]S[6]2)(C[6a]C[6a]H)2	C[6](C[6]C[6a]S[6]2)(C[6a]C[6a]2)(S[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	S[6](C[6]C[6a]C[6]S[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|S<2>,3|C<3>}	C[6a](C[6]C[6]S[6]2)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>,2|S<2>}	111.4640	0.411	4	111.4640	0.169	4	111.4640	0.169	4	111.4640	0.169	4	109.9134	4.023	85	109.8254	4.314	87
466	286	643	6:SP3_SP2_SP2	C[6]	S[6]	C[6,6a]	3:2:1:1:	3:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a]N[5])(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a])(H)2{1|N<3>,1|O<2>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a]N[5])(C[6]S[6]HH){1|C<2>,2|C<4>,3|C<3>}	111.4400	0.308	2	111.4400	0.095	2	111.0550	0.492	3	111.0550	0.492	3	111.1591	1.329	8	111.1591	1.329	8
466	286	643	6:SP3_SP2_SP2	C[6]	S[6]	C[6,6a]	3:2:1:1:	3:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a]N[6])(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a])(H)2{1|N<3>,1|O<2>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a]N[6])(C[6]S[6]HH){1|C<2>,2|C<4>,3|C<3>}	110.2850	0.000	1	110.2850	0.000	1	111.0550	0.492	3	111.0550	0.492	3	111.1591	1.329	8	111.1591	1.329	8
466	286	643	6:SP3_SP2_SP2	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:3:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]N[6]N)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>}	S[6](C[6]C[6,6a]HH)(C[6]N[6]N){2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|F<1>,1|H<1>,2|C<3>}	112.0120	0.614	2	112.0120	0.377	2	112.0120	0.377	2	112.0120	0.377	2	111.1591	1.329	8	111.1591	1.329	8
466	286	643	6:SP3_SP2_SP2	C[6]	S[6]	C[6,6a]	3:2:4:1:	4:3:	3:3:4:	C[6,6a]-3:S[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H)	S[6](C[6]C[6,6a]CH)(C[6]C[6]C)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CC3)(H){1|C<4>,1|H<1>,3|C<3>}	S[6](C[6]C[6,6a]CH)(C[6]C[6]C){1|C<4>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]CH){1|C<4>,2|C<3>,2|H<1>}	108.7300	0.000	1	108.7300	0.000	1	108.7300	0.000	1	108.7300	0.000	1	111.1591	1.329	8	111.1591	1.329	8
466	286	643	6:SP3_SP2_SP2	C[6]	S[6]	C[6,6a]	3:3:2:1:	3:4:	3:4:3:	C[6,6a]-3:C[6a]-3:S[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(S[6]C[6,6a])(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6a]H)	C[6,6a](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]S[6]H)(C[6a]C[6a,6a]O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(S[6]C[6,6a])(H){1|O<1>,1|S<2>,2|H<1>,5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6a]H){1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]S[6]H)(C[6a]C[6a,6a]O){6|C<3>}	111.6770	0.126	2	111.6770	0.016	2	111.6770	0.016	2	111.6770	0.016	2	111.1591	1.329	8	111.1591	1.329	8
466	286	643	6:SP3_SP2_SP3	C[6,6]	S[6,6]	C[6,6a]	3:4:2:1:	4:4:	4:3:2:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:N[6a]-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)	S[6,6](C[6,6]C[6,6a]C[6]H)2	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a])	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>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|Br<1>,2|C<3>,2|H<1>,2|N<2>}	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a]){2|Br<1>,1|C<4>,2|H<1>,4|C<3>}	113.8874	0.858	7	113.4704	0.809	13	113.4601	0.731	15	113.4601	0.731	15	113.4601	0.731	15	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6,6]	S[6,6]	C[6,6a]	3:4:2:1:	4:4:	4:3:2:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:N[6a]-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)	S[6,6](C[6,6]C[6,6a]C[6]H)2	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a])	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>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|Br<1>,2|C<3>,2|H<1>,2|N<2>}	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a]){2|Br<1>,1|C<4>,3|C<3>,3|H<1>}	112.9838	0.727	6	113.4704	0.809	13	113.4601	0.731	15	113.4601	0.731	15	113.4601	0.731	15	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6,6]	S[6,6]	C[6,6a]	3:4:2:1:	4:4:	4:3:2:	C[6,6a]-3:C[6]-4:S[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6,6a]-3:N[6a]-2:	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(S[6,6]C[6,6])(H)	S[6,6](C[6,6]C[6,6a]C[6]H)2	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a])	C[6,6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(S[6,6]C[6,6])(H){1|C<4>,1|H<1>,4|C<3>}	S[6,6](C[6,6]C[6,6a]C[6]H)2{2|C<3>,2|N<2>,4|H<1>}	C[6,6a](C[6,6]S[6,6]C[6]H)(C[6,6a]C[6a]C[6])(N[6a]C[6a,6a]){1|C<4>,3|C<3>,5|H<1>}	113.3935	0.718	2	113.3935	0.515	2	113.4601	0.731	15	113.4601	0.731	15	113.4601	0.731	15	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:3:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:S[6]-3:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]S[6])(H)2	S[6](C[6]C[6,6a]HH)(S[6]C[6]O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]S[6])(H)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S[6](C[6]C[6,6a]HH)(S[6]C[6]O){2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|S<3>,4|H<1>}	112.2720	0.000	1	112.2720	0.000	1	112.2720	0.000	1	112.2720	0.000	1	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]C[6]O[5])(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S[6](C[5,6]C[5]C[6]O[5])(C[6]C[6,6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	113.0640	0.000	1	114.5960	4.694	2	114.5960	4.694	2	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[5,6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6])(H)2	S[6](C[5,6]C[5]C[6]O[5])(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S[6](C[5,6]C[5]C[6]O[5])(C[6]C[6,6a]HH){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	116.1280	0.000	1	114.5960	4.694	2	114.5960	4.694	2	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH)	C[6,6a](C[6,6a]C[5a,6a]C[6])(C[6a]C[6a]N[6a])(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[5a,6a]C[6])(C[6a]C[6a]N[6a])(C[6]S[6]HH){1|C<4>,2|H<1>,4|C<3>}	113.8670	0.000	1	113.8670	0.000	1	113.8207	5.628	6	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH)	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]N[6a])(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]N[6a])(C[6]S[6]HH){1|C<4>,2|H<1>,4|C<3>}	111.4210	0.000	1	111.4210	0.000	1	113.8207	5.628	6	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]OS)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|H<1>,1|O<2>,1|S<2>,3|C<3>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]OS){1|N<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	110.5320	0.000	1	110.5320	0.000	1	113.8207	5.628	6	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|S<2>,2|H<1>,3|C<3>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HH){4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|C<4>,2|H<1>}	114.9340	0.000	1	114.9340	0.000	1	113.8207	5.628	6	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6a]Si[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(H)2{1|Si<4>,2|H<1>,3|C<3>}	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH){2|C<4>,4|C<3>}	C[6,6a](C[6,6a]C[6a]Si[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,2|H<1>,3|C<4>}	116.0850	0.269	2	116.0850	0.072	2	113.8207	5.628	6	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	643	6:SP3_SP2_SP3	C[6]	S[6]	C[6,6a]	3:2:1:1:	4:4:	3:3:4:	C[6,6a]-3:S[6]-2:H-1:H-1:	P[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]P[6])(H)2	S[6](P[6]C[6a]O[6]S)(C[6]C[6,6a]HH)	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(C[6]S[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]P[6])(H)2{1|H<1>,1|O<2>,1|S<1>,3|C<3>}	S[6](P[6]C[6a]O[6]S)(C[6]C[6,6a]HH){4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(C[6]S[6]HH){1|C<3>,1|P<4>,2|H<1>}	111.8755	2.959	2	111.8755	8.757	2	111.8755	8.757	2	113.5867	5.535	10	113.4672	5.139	11	113.4631	2.465	26
466	286	658	6:SP3_SP3_SP3	C[6]	S[6]	Si[6]	4:2:1:1:	4:4:	4:4:4:4:	Si[6]-4:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:Si-4:Si-4:	C[6](Si[6]C[6]Si2)(S[6]C[6])(H)2	S[6](C[6]Si[6]HH)(C[6]S[6]HH)	Si[6](C[6]S[6]HH)2(SiC3)2	C[6](Si[6]C[6]Si2)(S[6]C[6])(H)2{1|S<2>,4|H<1>}	S[6](C[6]Si[6]HH)(C[6]S[6]HH){2|Si<4>,1|C<4>}	Si[6](C[6]S[6]HH)2(SiC3)2{1|C<4>}	113.5520	0.240	2	113.5520	0.058	2	113.5520	0.058	2	113.5520	0.058	2	110.6697	11.108	4	110.6697	11.108	4
466	286	658	6:SP3_SP3_SP3	C[6]	S[6]	Si[6]	4:3:2:1:	4:4:	3:4:4:4:	Si[6]-4:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6](Si[6]C[6,6a]CC)(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH)	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H)(CH3)2	C[6](Si[6]C[6,6a]CC)(C[6a]C[6a]2)(S[6]C[6])(H){4|C<3>,4|H<1>}	S[6](C[6]C[6a]Si[6]H)(C[6]C[6,6a]HH){2|C<4>,4|C<3>}	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]S[6]H)(CH3)2{1|C<4>,1|H<1>,4|C<3>}	107.7875	0.189	2	107.7875	0.036	2	107.7875	0.036	2	107.7875	0.036	2	110.6697	11.108	4	110.6697	11.108	4
466	286	727	0:SP3_SP2_SP2	C[6,6]	S[6]	C[5a,6]	3:3:2:1:	4:3:	3:4:3:	C[5a,6]-3:C[6,6]-3:S[6]-2:H-1:	C[6,6]-4:C[6,6a]-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]N[6])(S[6]C[6,6a])(H)	S[6](C[6,6]C[5a,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]N[6])(S[6]C[6,6a])(H){1|C<4>,2|H<1>,5|C<3>}	S[6](C[6,6]C[5a,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a]){1|H<1>,2|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H){1|N<3>,6|C<3>}	111.1450	0.000	1	111.1450	0.000	1	111.1450	0.000	1	111.1450	0.000	1	111.1450	0.000	1	107.2630	11.305	3
466	286	727	0:SP3_SP2_SP2	C[6]	S[6]	C[5a]	3:2:4:4:	3:4:	3:4:3:	C[5a]-3:S[6]-2:C[6]-4:C-4:	C[6,6a]-3:C[6]-4:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[6](C[5a]C[5a,6a]C[5a])(S[6]C[6,6a])(C[6]C[6]CH)(CF3)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]S[6]C)(C[5a]N[5a]H)	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>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]C){1|C<4>,2|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]S[6]C)(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	105.3220	0.065	2	105.3220	0.004	2	105.3220	0.004	2	105.3220	0.004	2	105.3220	0.004	2	107.2630	11.305	3
466	286	727	0:SP3_SP2_SP3	C[6]	S[6]	C[5a]	3:2:2:1:	4:4:	3:4:2:	C[5a]-3:S[6]-2:S[6]-2:H-1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:N[5a]-2:	C[6](C[5a]C[5a]N[5a])(S[6]C[6])2(H)	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH)	C[5a](C[5a]O[5a]Cl)(C[6]S[6]2H)(N[5a]C[5a])	C[6](C[5a]C[5a]N[5a])(S[6]C[6])2(H){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S[6](C[6]C[5a]S[6]H)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5a]O[5a]Cl)(C[6]S[6]2H)(N[5a]C[5a]){1|C<3>,2|C<4>}	109.0230	0.776	2	109.0230	0.603	2	109.0230	0.603	2	109.0230	0.603	2	109.0230	0.603	2	109.0230	0.603	2
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	3:4:	3:3:4:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH)	C[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a])(H)2{1|N<2>,1|N<3>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH){1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH){3|C<3>}	110.2160	0.025	2	110.2160	0.001	2	110.2160	0.001	2	109.6923	0.823	3	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	3:4:	3:3:4:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a])(H)2{5|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH){1|H<1>,1|N<3>,3|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH){4|C<3>}	108.6450	0.000	1	108.6450	0.000	1	108.6450	0.000	1	109.6923	0.823	3	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	3:4:	3:4:2:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](C[5a,6]C[5a,6]N[5a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]S[6]HH)(N[5a]N[5a])	C[6](C[5a,6]C[5a,6]N[5a])(S[6]C[6,6a])(H)2{1|N<2>,1|N<3>,2|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH){1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]S[6]HH)(N[5a]N[5a]){3|C<3>}	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	108.5840	0.185	4	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	3:4:	3:4:2:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[5a,6]-3:C[6]-4:N[5a]-2:	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a])	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6,6a])(H)2{1|N<3>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a]){1|C<4>,1|O<1>,2|C<3>}	107.9900	0.000	1	108.5540	0.272	3	108.5540	0.272	3	108.5840	0.185	4	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	3:4:	3:4:2:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	N[5a,6]-3:C[6]-4:N[5a]-2:	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6,6a])(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a])	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6,6a])(H)2{1|N<3>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]S[6]HH)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<3>}	108.8360	0.257	2	108.5540	0.272	3	108.5540	0.272	3	108.5840	0.185	4	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	4:3:	3:2:4:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	N[5a,6]-3:N[5a]-2:C[6]-4:	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6])(H)2	S[6](C[6]C[5a,6]HH)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]S[6]HH)	C[6](C[5a,6]N[5a,6]N[5a])(S[6]C[6])(H)2{1|H<1>,3|C<3>}	S[6](C[6]C[5a,6]HH)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(C[6]S[6]HH){4|C<3>}	109.1520	0.000	1	109.1520	0.000	1	109.1520	0.000	1	109.1520	0.000	1	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP2	C[6]	S[6]	C[5a,6]	3:2:1:1:	4:3:	3:4:2:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[6](C[5a,6]C[5a,6]N[5a])(S[6]C[6])(H)2	S[6](C[6]C[5a,6]HH)(C[6]C[6a]C[6])	C[5a,6](C[5a,6]N[5a]C[6])(C[6]S[6]HH)(N[5a]N[5a])	C[6](C[5a,6]C[5a,6]N[5a])(S[6]C[6])(H)2{1|N<2>,1|N<3>,2|C<3>}	S[6](C[6]C[5a,6]HH)(C[6]C[6a]C[6]){1|I<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]S[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,1|I<1>}	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	108.9106	0.770	9	108.9106	0.770	9
466	286	727	6:SP3_SP2_SP3	C[6]	S[6]	C[5a,6]	3:2:1:1:	4:4:	3:2:4:	C[5a,6]-3:S[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[6](C[5a,6]C[5a,6]S[5a])(S[6]C[6])(H)2	S[6](C[6]C[5a,6]HH)(C[6]C[6]HH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]S[6]HH)	C[6](C[5a,6]C[5a,6]S[5a])(S[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	S[6](C[6]C[5a,6]HH)(C[6]C[6]HH){1|C<3>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]S[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	111.7297	0.802	3	111.7297	0.643	3	111.7297	0.643	3	111.7297	0.643	3	111.7057	0.431	4	111.7057	0.431	4
466	286	727	6:SP3_SP2_SP3	C[6]	S[6]	C[5a,6]	3:3:2:1:	4:4:	3:4:3:	C[5a,6]-3:C[6a]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(S[6]C[6])(H)	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]S[6]H)(C[5a]C[5a,6a]C)	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(S[6]C[6])(H){2|C<4>,3|H<1>,5|C<3>}	S[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]S[6]H)(C[5a]C[5a,6a]C){1|C<4>,2|H<1>,4|C<3>}	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	111.7057	0.431	4	111.7057	0.431	4