818	474	880	0:SP2_SP3_SP3	C[5,6]	C[5,5,6,6]	Si	4:3:4:	4:4:3:1:	3:4:4:4:	C[5,5,6,6]-4:C[5,6]-3:Si-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C-4:C-4:C-4:	C[5,6](C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[5,6]C[5,5,6,6]C[6a])(SiC3)	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]H)(C[5,6]C[5,6]Si)(H)	Si(C[5,6]C[5,5,6,6]C[5,6])(CH3)3	C[5,6](C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[5,6]C[5,5,6,6]C[6a])(SiC3){1|Si<4>,2|C<4>,2|H<1>,3|C<3>}	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]H)(C[5,6]C[5,6]Si)(H){2|Si<4>,2|C<3>,2|H<1>}	Si(C[5,6]C[5,5,6,6]C[5,6])(CH3)3	122.5820	0.000	1	122.5820	0.000	1	122.5820	0.000	1	122.5820	0.000	1	122.5820	0.000	1	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5,6]	C[5,5,6]	Si	4:3:4:	4:4:3:1:	3:4:4:4:	C[5,5,6]-4:C[5,6]-3:Si-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SiC3)	C[5,5,6](C[5,5]C[5,5,6]SiH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Si)(H)	Si(C[5,6]C[5,5,6]C[5,6])(CH3)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SiC3){1|Si<4>,1|C<3>,1|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]SiH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Si)(H){1|C<3>,3|H<1>}	Si(C[5,6]C[5,5,6]C[5,6])(CH3)3	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[3x5]	Si	4:3:4:	4:3:3:2:	3:4:4:4:	C[3x5]-4:C[5]-3:Si-4:	C[3x5]-4:C[5]-3:N[5]-3:O[5]-2:	C[5]-3:C-4:C-4:C-4:	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5]H)(SiC3)	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]Si)(N[5]C[5]H)(O[5]C[5])	Si(C[5]C[3x5]C[5])(CCCH)3	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5]H)(SiC3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]Si)(N[5]C[5]H)(O[5]C[5]){1|O<1>,7|H<1>}	Si(C[5]C[3x5]C[5])(CCCH)3	127.5450	1.155	2	127.5450	1.335	2	127.5450	1.335	2	127.5450	1.335	2	127.5450	1.335	2	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5,5]	Si	4:2:4:	4:4:3:4:	3:4:4:4:	C[5,5]-4:N[5]-2:Si-4:	Si[5,5]-4:C[5]-4:C[5]-3:Si-4:	C[5]-3:C-4:C-4:C-4:	C[5](C[5,5]Si[5,5]C[5]Si)(N[5]N[5])(SiC3)	C[5,5](Si[5,5]C[5]N[5]Si)(C[5]C[5]HH)(C[5]N[5]Si)(SiC3)	Si(C[5]C[5,5]N[5])(CH3)3	C[5](C[5,5]Si[5,5]C[5]Si)(N[5]N[5])(SiC3){1|Si<4>,2|C<4>,3|H<1>}	C[5,5](Si[5,5]C[5]N[5]Si)(C[5]C[5]HH)(C[5]N[5]Si)(SiC3){2|Si<4>,3|H<1>}	Si(C[5]C[5,5]N[5])(CH3)3	130.5630	0.000	1	130.5630	0.000	1	130.5630	0.000	1	130.5630	0.000	1	130.5630	0.000	1	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5,6]	Si	4:3:4:	3:3:3:3:	3:4:4:4:	C[5,6]-4:C[5]-3:Si-4:	C[5,6a]-3:C[6,6a]-3:C[5]-3:C[6]-3:	C[5]-3:C-4:C-4:C-4:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(SiC3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]Si)(C[6]C[6]O)	Si(C[5]C[5,6]C[5])(CCHH)3	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(SiC3){1|O<1>,7|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]Si)(C[6]C[6]O){3|H<1>,6|C<3>}	Si(C[5]C[5,6]C[5])(CCHH)3	123.3690	0.000	1	123.3690	0.000	1	123.3690	0.000	1	123.3690	0.000	1	121.9637	3.208	3	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5,6]	Si	4:3:4:	4:4:4:3:	3:2:1:1:	C[5,6]-4:N[5]-3:Si-4:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:P-2:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2P)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Si)	Si(C[5]C[5,6]N[5])(PC[6a])(Cl)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2P){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Si){1|C<3>,3|C<4>,4|H<1>}	Si(C[5]C[5,6]N[5])(PC[6a])(Cl)2	119.9470	0.000	1	119.9470	0.000	1	119.9470	0.000	1	119.9470	0.000	1	121.9637	3.208	3	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5,6]	Si	4:3:4:	4:4:4:3:	3:4:1:1:	C[5,6]-4:N[5]-3:Si-4:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:Si-4:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2Si)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Si)	Si(C[5]C[5,6]N[5])(SiC[5]Cl2)(Cl)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2Si){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]Si){1|C<3>,3|C<4>,4|H<1>}	Si(C[5]C[5,6]N[5])(SiC[5]Cl2)(Cl)2	122.5750	0.000	1	122.5750	0.000	1	122.5750	0.000	1	122.5750	0.000	1	121.9637	3.208	3	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:1:1:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Cl-1:Cl-1:S-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2S)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(Cl)2(S)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2S){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(Cl)2(S)	122.0470	0.000	3	122.0470	0.000	3	122.0470	0.000	3	122.0470	0.000	3	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:2:1:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:N-2:I-1:I-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiIIN)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(NSi)(I)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiIIN){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(NSi)(I)2	127.9760	0.000	1	127.9760	0.000	1	127.9760	0.000	1	127.9760	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:3:1:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]HH)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])2(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]HH){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])2(H)2	122.4530	0.256	2	122.4530	0.066	2	122.4530	0.066	2	122.5857	0.086	3	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:3:1:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:P-3:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2P)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(PC[6a]2)(Cl)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2P){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(PC[6a]2)(Cl)2	122.8510	0.000	1	122.8510	0.000	1	122.8510	0.000	1	122.5857	0.086	3	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:3:4:4:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]CC)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])2(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]CC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])2(CH3)2	123.2985	0.764	2	123.2985	0.584	2	123.2985	0.584	2	123.2985	0.584	2	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:4:4:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:C-4:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClCC)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(CH3)2(Cl)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClCC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(CH3)2(Cl)	124.4950	0.000	1	124.4950	0.000	1	124.4950	0.000	1	125.5805	2.357	2	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	3:4:4:	4:3:4:4:	3:4:4:1:	N[5]-3:C[5]-4:Si-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:Si-4:C-4:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClSiC)	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	Si(C[5]C[5]N[5])(SiC[5]ClC)(CH3)(Cl)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClSiC){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	Si(C[5]C[5]N[5])(SiC[5]ClC)(CH3)(Cl)	126.6660	0.000	1	126.6660	0.000	1	126.6660	0.000	1	125.5805	2.357	2	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:2:4:	3:3:4:1:	3:4:4:4:	C[5]-4:N[5]-2:Si-4:	P[5]-3:C[5]-3:Si-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]P[5]SiH)(N[5]N[5])(SiC3)	C[5](P[5]C[3x3,4,3x5,14x6]N[5])(C[5]N[5]Si)(SiC3)(H)	Si(C[5]C[5]N[5])(CH3)3	C[5](C[5]P[5]SiH)(N[5]N[5])(SiC3){1|C<5>,1|H<1>}	C[5](P[5]C[3x3,4,3x5,14x6]N[5])(C[5]N[5]Si)(SiC3)(H){1|H<1>,4|B<6>}	Si(C[5]C[5]N[5])(CH3)3	132.4630	0.000	1	132.4630	0.000	1	132.4630	0.000	1	132.4630	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:2:4:	3:3:4:2:	3:4:4:4:	C[5]-4:N[5]-2:Si-4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO)	Si(C[5]C[5]N[5])(CH3)3	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a])(SiC3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CH3)(OO){1|H<1>,2|C<3>}	Si(C[5]C[5]N[5])(CH3)3	126.6320	1.482	2	126.6320	2.197	2	126.6320	2.197	2	126.6320	2.197	2	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	3:2:3:4:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-3:O[5]-2:C-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]O[5]CC)(C[5]C[5]H)(SiC3)	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]O[5]CC)(C[5]C[5]H)(SiC3){2|H<1>}	C[5](C[5]C[5]Si)(O[5]C[5])(CN[5]O)(CH3){3|H<1>}	Si(C[5]C[5]2)(CH3)3	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	3:3:4:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CCHH)(H)	Si(C[5]C[5]2)(CC3)(CH3)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SiC3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CCHH)(H){2|C<3>,2|H<1>}	Si(C[5]C[5]2)(CC3)(CH3)2	128.6070	0.000	1	128.6070	0.000	1	128.6070	0.000	1	128.6070	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:1:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(H)2	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(SiC3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(H)2{1|H<1>,2|C<4>}	Si(C[5]C[5]2)(CH3)3	118.0800	1.556	2	118.0800	2.420	2	118.0800	2.420	2	118.0800	2.420	2	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:2:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5,5,6]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]C)(SiC3)	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]Si)(OH)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]C)(SiC3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]Si)(OH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	Si(C[5]C[5]2)(CH3)3	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:3:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCH)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCH)(H){1|Si<4>,1|C<4>,1|H<1>}	Si(C[5]C[5]2)(CH3)3	118.0400	0.000	1	118.0400	0.000	1	118.0400	0.000	1	118.0400	0.000	1	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:4:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	Si(C[5]C[5]2)(CH3)3	118.5150	0.000	1	118.1443	0.103	3	118.5414	0.458	5	119.4878	5.741	6	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:4:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<4>,1|H<1>}	Si(C[5]C[5]2)(CH3)3	117.9590	0.010	2	118.1443	0.103	3	118.5414	0.458	5	119.4878	5.741	6	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:4:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]Si)(SiC3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H){1|Si<4>,1|C<4>,1|H<1>}	Si(C[5]C[5]2)(CH3)3	119.1370	0.665	2	119.1370	0.442	2	118.5414	0.458	5	119.4878	5.741	6	122.7414	16.816	26	123.3346	16.749	34
818	474	880	0:SP2_SP3_SP3	C[5]	C[5]	Si	4:3:4:	4:3:4:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[5]HS)(C[5]C[5]C)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H)	Si(C[5]C[5]2)(CH3)3	C[5](C[5]C[5]HS)(C[5]C[5]C)(SiC3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H){1|C<3>,1|O<1>}	Si(C[5]C[5]2)(CH3)3	124.2200	0.000	1	124.2200	0.000	1	124.2200	0.000	1	119.4878	5.741	6	122.7414	16.816	26	123.3346	16.749	34
818	474	887	0:SP2_SP3_SP3	C[5]	C[5]	S	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:S-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)(O)	121.5550	0.284	2	121.5550	0.081	2	121.5550	0.081	2	121.5550	0.081	2	121.5550	0.081	2	121.5550	0.081	2
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:3:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]S[5])(C[5]N[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(N[5]C[5]C)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5])	C[5,5](C[5,5]C[5]S[5])(C[5]N[5]HH)(S[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]S[5])(N[5]C[5]C)(H)2{1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5]){1|C<4>,1|N<3>,2|H<1>,2|S<2>}	130.5475	0.957	4	130.5475	0.916	4	130.5475	0.916	4	130.5475	0.916	4	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5,5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]S[5])(C[5]C[5,5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5,5]C[5]S[5]2)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5])	C[5,5](C[5,5]C[5]S[5])(C[5]C[5,5]HH)(S[5]C[5]){2|C<3>,2|S<2>}	C[5](C[5,5]C[5,5]S[5])(C[5,5]C[5]S[5]2)(H)2{1|S<2>,4|C<3>}	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5]){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	128.1900	0.000	1	128.1900	0.000	1	128.1900	0.000	1	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]N[5])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]N[5]S)	C[5,5](C[5,5]C[5]N[5])(C[5]C[5]HH)(S[5]C[5]){1|C<3>,1|S<1>,4|H<1>}	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]N[5]S){1|C<3>,2|C<4>,2|H<1>}	136.3630	0.000	1	136.3630	0.000	1	129.1469	1.574	62	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5])	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2{1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5]){2|C<4>,2|H<1>,2|S<2>}	128.9735	0.095	2	128.9735	0.009	2	129.1469	1.574	62	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5])	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5]){1|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2{1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5]){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	130.0335	0.609	8	129.0803	0.606	58	129.1469	1.574	62	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5])	C[5,5](C[5,5]C[5]S[5])(C[5]C[5]HH)(S[5]C[5]){1|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]HH)(H)2{1|C<3>,1|S<2>,2|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]C[5]S[5]){2|C<4>,2|H<1>,2|S<2>}	128.9278	0.693	50	129.0803	0.606	58	129.1469	1.574	62	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	3:4:2:	3:4:1:1:	3:3:	C[5,5]-3:C[5]-4:S[5]-2:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5,5]Se[5]S[5])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[5]Se[5]HH)(H)2	S[5](C[5,5]C[5,5]C[5])(C[5]S[5]S)	C[5,5](C[5,5]Se[5]S[5])(C[5]C[5]HH)(S[5]C[5]){1|S<1>,2|H<1>}	C[5](C[5,5]C[5,5]S[5])(C[5]Se[5]HH)(H)2{1|C<3>,1|S<2>}	S[5](C[5,5]C[5,5]C[5])(C[5]S[5]S){1|Se<2>,1|C<4>,2|H<1>}	126.1360	0.000	1	126.1360	0.000	1	129.1469	1.574	62	129.1317	1.563	63	129.5085	2.187	75	129.5085	2.187	75
818	474	891	0:SP2_SP2_SP3	C[5,5]	C[5]	S[5]	4:3:2:	3:3:2:1:	3:3:	C[5]-4:C[5,5]-3:S[5]-2:	C[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5,5]-3:C[5]-3:	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]S[5])(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(C[6a]C[6a]2)(O[5]C[5])(H)	S[5](C[5,5]C[5,5]C[5])(C[5]S[5]S)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]S[5])(S[5]C[5]){1|H<1>,1|S<1>,3|C<3>}	C[5](C[5,5]C[5,5]S[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<2>,1|S<2>,2|H<1>,4|C<3>}	S[5](C[5,5]C[5,5]C[5])(C[5]S[5]S){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	131.9570	0.372	8	131.9570	0.138	8	131.9570	0.138	8	131.9570	0.138	8	129.5085	2.187	75	129.5085	2.187	75
818	474	891	5:SP2_SP2_SP3	C[5,6,6]	C[5,3x6]	S[5]	4:3:2:	4:4:3:3:	3:3:	C[5,3x6]-4:C[6,6]-3:S[5]-2:	C[5,6,6]-4:C[5,6,6]-4:C[5,6,6]-3:C[5]-3:	C[5,6,6]-3:C[5]-3:	C[5,6,6](C[5,3x6]C[5,6,6]2C[5])(C[6,6]C[3x6]C[6a])(S[5]C[5])	C[5,3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[5,6,6]C[6,6]S[5])(C[5]C[5]H)	S[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]H)	C[5,6,6](C[5,3x6]C[5,6,6]2C[5])(C[6,6]C[3x6]C[6a])(S[5]C[5]){2|C<4>,4|C<3>,5|H<1>}	C[5,3x6](C[5,6,6]C[5,6,6]C[5]H)2(C[5,6,6]C[6,6]S[5])(C[5]C[5]H){1|C<4>,2|N<3>,2|O<1>,3|C<3>,3|H<1>}	S[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]H){1|C<3>,1|H<1>,3|C<4>}	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5,6]	C[5,5,6]	S[5,6]	4:2:1:	4:3:3:1:	4:3:	C[5,5,6]-4:S[5,6]-2:O-1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-3:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H)	S[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O){1|C<3>,1|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H){3|H<1>}	S[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O){1|N<3>,5|H<1>}	106.6030	0.242	2	106.6030	0.058	2	106.6030	0.058	2	106.6030	0.058	2	106.6030	0.058	2	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5,6]	C[5,6]	S[5]	4:3:2:	4:3:3:1:	3:3:	C[5,6]-4:C[6]-3:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[5]-3:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]H)(S[5]C[5])	C[5,6](C[6]C[5,6]C[6a]C)(C[5,6]C[6]S[5])(C[5]C[5]H)(H)	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]H)(S[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[6]C[5,6]C[6a]C)(C[5,6]C[6]S[5])(C[5]C[5]H)(H){2|C<4>,2|H<1>,3|C<3>}	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]C){2|C<4>,3|H<1>}	111.0070	0.000	1	111.0070	0.000	1	111.0070	0.000	1	111.0070	0.000	1	111.0070	0.000	1	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,5]	S[5]	4:2:2:	3:3:3:3:	3:3:	C[5,5]-4:S[5]-2:N-2:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	S[5](C[5]C[5,5]N)(C[5]C[5]C)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|C<4>,1|N<2>,4|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	S[5](C[5]C[5,5]N)(C[5]C[5]C){1|C<3>,2|N<3>}	111.6610	0.000	1	111.6610	0.000	1	111.6610	0.000	1	111.6610	0.000	1	111.9648	0.084	4	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,5]	S[5]	4:2:2:	3:3:4:3:	3:3:	C[5,5]-4:S[5]-2:N-2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N)	S[5](C[5]C[5,5]N)(C[5]C[5]C)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|H<1>,3|C<3>,3|C<4>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N){3|C<3>}	S[5](C[5]C[5,5]N)(C[5]C[5]C){1|C<4>,1|H<1>,2|N<3>}	112.3100	0.000	1	112.3100	0.000	1	112.1985	0.025	2	112.1985	0.025	2	111.9648	0.084	4	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,5]	S[5]	4:2:2:	3:3:4:3:	3:3:	C[5,5]-4:S[5]-2:N-2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N)	S[5](C[5]C[5,5]N)(C[5]C[5]C)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|H<1>,1|N<2>,5|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N){6|C<3>}	S[5](C[5]C[5,5]N)(C[5]C[5]C){1|C<3>,1|H<1>,2|N<3>}	112.0870	0.000	1	112.0870	0.000	1	112.1985	0.025	2	112.1985	0.025	2	111.9648	0.084	4	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,5]	S[5]	4:2:2:	4:3:3:3:	4:3:	C[5,5]-4:S[5]-2:N-2:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](C[5,5]C[5]3)(S[5]C[5])(NC[6a])	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(C[5]N[5]O)(C[5]S[5]N)	S[5](C[5]C[6a]C[5]H)(C[5]C[5,5]N)	C[5](C[5,5]C[5]3)(S[5]C[5])(NC[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<2>}	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(C[5]N[5]O)(C[5]S[5]N){1|H<1>,2|C<3>}	S[5](C[5]C[6a]C[5]H)(C[5]C[5,5]N){2|C<2>,4|C<3>}	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.9648	0.084	4	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,6]	S[5]	4:2:1:	3:3:3:4:	3:3:	C[5,6]-4:S[5]-2:O-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](C[5,6]C[5a,6]N[5,6]C)(S[5]C[5])(O)	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH)	S[5](C[5]C[5,6]O)(C[5]N[5,6]S)	C[5](C[5,6]C[5a,6]N[5,6]C)(S[5]C[5])(O){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH){1|C<4>,1|S<1>,2|C<3>,3|H<1>}	S[5](C[5]C[5,6]O)(C[5]N[5,6]S){1|C<3>,2|C<4>}	110.2057	0.404	4	110.2057	0.163	4	110.2057	0.163	4	110.2057	0.163	4	110.2794	0.249	9	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,6]	S[5]	4:2:2:	3:4:3:3:	3:3:	C[5,6]-4:S[5]-2:N-2:	C[6]-3:C[6]-4:C[5]-3:N[5]-3:	C[5]-3:N[5]-3:	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a])	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C)	S[5](C[5]C[5,6]N)(N[5]N[5]C)	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C){2|H<1>,3|C<3>}	S[5](C[5]C[5,6]N)(N[5]N[5]C){1|C<4>,2|C<3>}	110.0985	0.021	2	110.0985	0.000	2	110.0985	0.000	2	110.0985	0.000	2	110.2794	0.249	9	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,6]	S[5]	4:2:2:	4:3:4:3:	3:3:	C[5,6]-4:S[5]-2:N-2:	C[5]-4:C[6]-3:C[6]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](C[5,6]C[5]C[6]2)(S[5]C[5])(NC[6a])	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)	S[5](C[5]C[5,6]N)(C[5]C[5]N)	C[5](C[5,6]C[5]C[6]2)(S[5]C[5])(NC[6a]){1|C<4>,1|N<2>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N){1|N<2>,2|H<1>,4|C<3>}	S[5](C[5]C[5,6]N)(C[5]C[5]N){1|C<4>,1|H<1>,2|C<3>}	110.7770	0.897	2	110.7770	0.804	2	110.7770	0.804	2	110.7770	0.804	2	110.2794	0.249	9	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5,6]	S[5]	4:2:3:	4:4:3:2:	3:3:	C[5,6]-4:S[5]-2:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C[5]-3:	C[5](C[5,6]C[6]2O[5])(S[5]C[5])(CC[6a]H)	C[5,6](C[6]C[6]HH)2(C[5]S[5]C)(O[5]C[5])	S[5](C[5]C[5,6]C)(C[5]O[5]O)	C[5](C[5,6]C[6]2O[5])(S[5]C[5])(CC[6a]H){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]S[5]C)(O[5]C[5]){1|C<4>,1|O<1>,4|H<1>}	S[5](C[5]C[5,6]C)(C[5]O[5]O){2|C<4>}	109.9410	0.000	1	109.9410	0.000	1	109.9410	0.000	1	109.9410	0.000	1	110.2794	0.249	9	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	3:4:2:	3:3:1:1:	3:3:	C[5a]-3:C[5]-4:S[5]-2:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5a]S[5])(C[5]C[5]H)(H)2	S[5](C[5]C[5a]C[5])(C[5]C[5]H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(S[5]C[5]){3|C<3>,3|H<1>}	C[5](C[5]C[5a]S[5])(C[5]C[5]H)(H)2{1|C<3>,1|H<1>,1|N<3>}	S[5](C[5]C[5a]C[5])(C[5]C[5]H){1|C<3>,1|N<3>,3|H<1>}	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:2:4:2:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:N[5]-2:C-4:O-2:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CO)(S[5]C[5])(O)	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH)	S[5](C[5]C[6a]N[5])(C[5]C[5]O)	C[5](C[5]N[5]CO)(S[5]C[5])(O){1|C<3>}	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH){1|C<3>}	S[5](C[5]C[6a]N[5])(C[5]C[5]O){1|C<4>,1|O<2>,2|C<3>}	109.2110	0.000	1	109.2110	0.000	1	109.2110	0.000	1	109.2110	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:3:2:4:	3:3:	C[5]-4:S[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-2:C-4:	C[5]-3:C[5]-3:	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5])(CCHN)	S[5](C[5]C[6a]N[5])(C[5]C[5]O)	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5])(CCHN){2|H<1>,3|C<3>}	S[5](C[5]C[6a]N[5])(C[5]C[5]O){1|C<4>,3|C<3>}	109.6370	0.330	3	109.6370	0.109	3	109.6370	0.109	3	109.6370	0.109	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:3:3:4:	3:3:	C[5]-4:S[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN)	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN){1|O<1>,2|C<3>,2|H<1>}	S[5](C[5]C[5]O)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	111.2635	0.187	2	111.2635	0.035	2	111.2635	0.035	2	111.2635	0.035	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:3:4:1:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CH)(S[5]C[5])(O)	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H)	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](C[5]N[5]CH)(S[5]C[5])(O){1|H<1>,1|O<1>}	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	S[5](C[5]C[5]O)(C[5]N[5]O){1|C<4>,2|H<1>}	110.7280	0.646	2	110.7280	0.418	2	110.9055	0.193	4	110.9055	0.193	4	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:3:4:1:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CH)(S[5]C[5])(O)	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](C[5]N[5]CH)(S[5]C[5])(O){1|H<1>,1|O<1>}	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	S[5](C[5]C[5]O)(C[5]N[5]O){1|C<4>,2|H<1>}	111.0830	0.188	2	111.0830	0.035	2	110.9055	0.193	4	110.9055	0.193	4	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:3:4:4:	3:3:	C[5]-4:S[5]-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-3:	C[5](C[5]C[5,6a]CC)(S[5]C[5,6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5](C[5]C[5,6a]CC)(S[5]C[5,6a])(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	111.5047	0.249	3	111.5047	0.062	3	111.5047	0.062	3	111.5047	0.062	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:4:2:2:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:C-4:N[5]-2:C-2:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CC)(S[5]C[5])(O)	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC)	S[5](C[5]C[6a]N[5])(C[5]C[5]O)	C[5](C[5]N[5]CC)(S[5]C[5])(O){1|C<3>}	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC){1|C<3>}	S[5](C[5]C[6a]N[5])(C[5]C[5]O){1|C<2>,1|C<4>,2|C<3>}	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:4:2:4:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:C-4:N[5]-2:C-4:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CC)(S[5]C[5])(O)	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH)	S[5](C[5]C[5]O)(C[5]N[5]S)	C[5](C[5]N[5]CC)(S[5]C[5])(O){1|S<2>}	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH){1|S<2>}	S[5](C[5]C[5]O)(C[5]N[5]S){2|C<4>}	109.4260	0.000	1	109.4260	0.000	1	109.4260	0.000	1	109.4260	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:4:3:4:	3:3:	C[5]-4:S[5]-2:O-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a])(O){1|N<3>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	3:4:4:2:	3:3:	C[5]-4:S[5]-2:O-1:	C[5]-3:C-4:C-4:N[5]-2:	C[5]-3:C[5]-3:	C[5](C[5]N[5]CC)(S[5]C[5])(O)	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](C[5]N[5]CC)(S[5]C[5])(O){1|O<2>}	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|O<2>}	S[5](C[5]C[5]O)(C[5]N[5]O){2|C<4>}	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	109.8530	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	4:3:3:1:	4:3:	C[5]-4:S[5]-2:O-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]HN)(S[5]C[5])(O)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]HN)(S[5]C[5])(O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|H<1>}	110.6240	0.055	2	110.6240	0.003	2	110.6240	0.003	2	110.5133	0.038	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	4:3:3:1:	4:3:	C[5]-4:S[5]-2:O-1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O)	C[5](C[5]C[5]HH)(C[5]S[5]O)(N[5]C[5]2)(H)	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]O)(N[5]C[5]2)(H){2|C<3>,2|H<1>,2|O<1>}	S[5](C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|H<1>}	110.2920	0.000	1	110.2920	0.000	1	110.2920	0.000	1	110.5133	0.038	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:1:	4:3:4:3:	4:3:	C[5]-4:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:N-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5]CN)(S[5]C[5])(O)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]CN)(S[5]C[5])(O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	110.3605	0.156	2	110.3605	0.024	2	110.3605	0.024	2	110.3605	0.024	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:2:	3:3:3:1:	3:3:	C[5]-4:S[5]-2:N-2:	C[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(NO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N)	C[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(NO){1|S<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]S[5]N)(H){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N){1|H<1>,3|C<3>}	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:2:	4:3:3:1:	3:3:	C[5]-4:S[5]-2:N-2:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(S[5]C[5])(NO)	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(C[5]S[5]N)(H)	S[5](C[5]C[5,6]N)(C[5]C[5]N)	C[5](C[5]C[5,6]C[6a]H)(S[5]C[5])(NO){1|C<4>,1|N<2>,3|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(C[5]S[5]N)(H){1|C<4>,1|N<2>,1|O<1>,3|C<3>,4|H<1>}	S[5](C[5]C[5,6]N)(C[5]C[5]N){1|C<4>,1|H<1>,2|C<3>}	113.0475	0.189	2	113.0475	0.036	2	113.0475	0.036	2	113.0475	0.036	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:2:	4:3:3:3:	4:3:	C[5]-4:S[5]-2:N-2:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5]CC)(S[5]C[5])(NC)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](C[5]C[5]CC)(S[5]C[5])(NC){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N){2|H<1>,4|C<3>}	110.1490	0.000	1	110.1490	0.000	1	111.1390	1.960	2	111.1390	1.960	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:2:	4:3:3:3:	4:3:	C[5]-4:S[5]-2:N-2:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5]CC)(S[5]C[5])(NC[6a])	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](C[5]C[5]CC)(S[5]C[5])(NC[6a]){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N){1|H<1>,5|C<3>}	112.1290	0.000	1	112.1290	0.000	1	111.1390	1.960	2	111.1390	1.960	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:2:1:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]N[5]HH)(S[5]C[5])(CHH)	C[5](C[5]S[5]C)(N[5]C[5])(H)2	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(CHH){1|N<3>}	C[5](C[5]S[5]C)(N[5]C[5])(H)2{1|N<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){2|H<1>}	109.2080	0.302	5	109.2080	0.091	5	109.2080	0.091	5	109.0278	0.268	6	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:2:1:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]O[5]HH)(S[5]C[5])(CC[6a]H)	C[5](C[5]S[5]C)(O[5]C[5])(H)2	S[5](C[5]C[5]C)(C[5]O[5]N)	C[5](C[5]O[5]HH)(S[5]C[5])(CC[6a]H){1|N<2>}	C[5](C[5]S[5]C)(O[5]C[5])(H)2{1|N<2>}	S[5](C[5]C[5]C)(C[5]O[5]N){2|H<1>}	108.1270	0.000	1	108.1270	0.000	1	108.1270	0.000	1	109.0278	0.268	6	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:1:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5]HH)(S[5]C[5])(CCN)	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2	S[5](C[5]C[5]C)(C[5]C[5]H)	C[5](C[5]C[5]HH)(S[5]C[5])(CCN){2|H<1>}	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2{1|H<1>}	S[5](C[5]C[5]C)(C[5]C[5]H){3|H<1>}	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	111.4765	1.201	4	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:1:1:	3:3:	C[5]-4:S[5]-2:C-3:	N[5,5a]-3:C[5]-3:H-1:H-1:	C[5,5a]-3:C[5]-3:	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]C)(H)2	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH){1|C<3>,1|N<2>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]C)(H)2{1|N<2>,2|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){2|C<3>,2|H<1>}	112.4015	0.230	2	112.4015	0.053	2	112.4015	0.053	2	111.4765	1.201	4	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:1:1:	3:3:	C[5]-4:S[5]-2:C-3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-3:C[5]-3:	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H){1|C<4>,1|N<2>}	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|C<3>,1|C<4>,2|H<1>}	110.2980	0.000	1	110.2980	0.000	1	110.2980	0.000	1	111.4765	1.201	4	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:3:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C[5](C[5]C[5]C)(C[5]S[5]C)(CCH)(H)	S[5](C[5]C[5]2)(C[5]C[5]C)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(C[5]S[5]C)(CCH)(H){1|C<4>}	S[5](C[5]C[5]2)(C[5]C[5]C){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	112.0340	0.000	1	112.0340	0.000	1	112.0340	0.000	1	111.5863	0.168	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:3:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CC[6a]I)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H)	S[5](C[5]C[5]C)(C[5]C[5]S)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CC[6a]I){1|S<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H){1|S<2>,2|C<3>,2|H<1>}	S[5](C[5]C[5]C)(C[5]C[5]S){1|H<1>,2|C<3>}	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	111.5863	0.168	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:3:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H){1|C<4>,1|N<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H){1|N<2>,2|C<3>,2|H<1>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|C<4>,1|H<1>}	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	111.5863	0.168	3	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	3:3:3:2:	3:3:	C[5]-4:S[5]-2:C-3:	N[5,5a]-3:C[6a]-3:C[5]-3:O-2:	C[5,5a]-3:C[5]-3:	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH)	C[5](N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]S[5]C)(OH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH){2|C<3>,2|N<2>}	C[5](N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]S[5]C)(OH){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){1|N<2>,1|O<2>,2|C<3>}	112.2330	0.031	2	112.2330	0.001	2	112.2330	0.001	2	112.2330	0.001	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	4:3:1:1:	4:3:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2	S[5](C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2{2|H<1>}	S[5](C[5]C[5]HH)(C[5]C[5]C){4|H<1>}	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	4:3:3:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H)	S[5](C[5]C[5,5]N)(C[5]C[5]C)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H){2|N<2>,3|C<3>}	S[5](C[5]C[5,5]N)(C[5]C[5]C){1|C<3>,1|H<1>,2|N<3>}	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	4:3:3:1:	4:3:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C[5](C[5]C[5]CH)(C[5]S[5]C)(CCH)(H)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]S[5]C)(CCH)(H){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C){2|H<1>,4|C<3>}	112.5850	0.000	1	112.5850	0.000	1	112.5850	0.000	1	112.5850	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	4:3:3:3:	4:3:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-4:C[5]-3:	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2{1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C){2|H<1>,4|C<3>}	111.6590	0.262	2	111.6590	0.068	2	111.6590	0.068	2	111.6590	0.068	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:3:	4:3:4:1:	3:3:	C[5]-4:S[5]-2:C-3:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H)	S[5](C[5]C[5,5]N)(C[5]C[5]C)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H){1|N<2>,2|C<3>,2|C<4>}	S[5](C[5]C[5,5]N)(C[5]C[5]C){1|C<4>,1|H<1>,2|N<3>}	111.3890	0.000	1	111.3890	0.000	1	111.3890	0.000	1	111.3890	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:4:	3:3:1:1:	3:3:	C[5]-4:S[5]-2:C-4:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H)2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H)2{1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){2|C<3>,3|H<1>}	119.7720	0.000	1	119.7720	0.000	1	119.7720	0.000	1	116.4330	22.298	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:4:	3:3:1:1:	3:3:	C[5]-4:S[5]-2:C-4:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN)	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2	S[5](C[5]C[5]C)(C[5]C[5]H)	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN){2|H<1>}	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2{1|H<1>}	S[5](C[5]C[5]C)(C[5]C[5]H){3|H<1>}	113.0940	0.000	1	113.0940	0.000	1	113.0940	0.000	1	116.4330	22.298	2	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:2:4:	4:3:1:1:	4:3:	C[5]-4:S[5]-2:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN)	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2	S[5](C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2{2|H<1>}	S[5](C[5]C[5]HH)(C[5]C[5]C){4|H<1>}	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:4:2:	3:3:1:1:	3:3:	C[5]-4:C[6]-4:S[5]-2:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5]HH)(C[6]C[6]2H)(S[5]C[5])	C[5](C[5]C[6]S[5])(C[5]C[5]H)(H)2	S[5](C[5]C[5]C[6])(C[5]C[5]H)	C[5](C[5]C[5]HH)(C[6]C[6]2H)(S[5]C[5]){3|C<3>,4|H<1>}	C[5](C[5]C[6]S[5])(C[5]C[5]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	S[5](C[5]C[5]C[6])(C[5]C[5]H){1|C<3>,1|C<4>,4|H<1>}	114.1180	0.000	1	114.1180	0.000	1	114.1180	0.000	1	114.1180	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	891	5:SP2_SP2_SP3	C[5]	C[5]	S[5]	4:4:2:	3:4:1:1:	3:3:	C[5]-4:C[5]-4:S[5]-2:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]S[5])(C[5]C[5]HH)(H)2	S[5](C[5]C[5]2)2	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(S[5]C[5]){3|C<4>,4|H<1>}	C[5](C[5]C[5]S[5])(C[5]C[5]HH)(H)2{1|Fe<10>,3|C<4>}	S[5](C[5]C[5]2)2{2|Fe<10>,4|C<4>,4|H<1>}	115.9720	0.000	1	115.9720	0.000	1	115.9720	0.000	1	115.9720	0.000	1	111.3197	3.812	54	111.0983	3.679	71
818	474	893	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	O	4:3:2:	4:2:3:1:	3:4:	C[5,5,6]-4:C[5,6]-3:O-2:	C[5,6,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:C-4:	C[5,6](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6]C[5,5,6]O)(OC)	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(H)	O(C[5,6]C[5,5,6]C[5,6])(CH3)	C[5,6](C[5,5,6]C[5,6,6]O[5,5]H)(C[5,6]C[5,5,6]O)(OC){2|C<4>,2|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(C[5,6]C[5,5,6]C[5,6])(CH3)	122.4710	4.914	2	122.4710	24.151	2	122.4710	24.151	2	122.4710	24.151	2	122.4710	24.151	2	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[3x5,6,6]	O	4:3:2:	4:4:4:3:	3:4:	C[3x5,6,6]-4:C[5]-3:O-2:	C[3x5,6,6]-4:C[5,3x6]-4:C[5,5]-4:C[5]-3:	C[5]-3:C-4:	C[5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5,5])(C[5]C[5]C)(OC)	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]H)(C[5,5]O[5]2C)(C[5]C[5]O)	O(C[5]C[3x5,6,6]C[5])(CH3)	C[5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5,5])(C[5]C[5]C)(OC){1|C<3>,1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]H)(C[5,5]O[5]2C)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,4|O<2>}	O(C[5]C[3x5,6,6]C[5])(CH3)	113.8400	0.000	1	113.8400	0.000	1	113.8400	0.000	1	113.8400	0.000	1	113.8400	0.000	1	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5,6]	O	4:3:2:	4:4:4:3:	3:3:	C[5,5,6]-4:C[5]-3:O-2:	C[3,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-3:C-3:	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC)	C[5,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5,5,6]C[5])(CCO)	C[5](C[5,5,6]C[3,5,6]C[5,6]C[5])(C[5]C[3,5]H)(OC){1|C<3>,4|C<4>,4|H<1>}	C[5,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|O<1>,7|H<1>}	O(C[5]C[5,5,6]C[5])(CCO)	114.5105	1.433	2	114.5105	2.054	2	114.5105	2.054	2	114.5105	2.054	2	114.8610	1.396	3	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5,6]	O	4:3:2:	4:4:4:3:	3:4:	C[5,5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[5,5]-4:C[6]-4:C[5]-3:	C[5]-3:Si-4:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(OSi)	C[5,5,6](C[5,6]C[6,6]C[5]O)(C[5,5]C[5]2H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]C[5,5,6]C[5])(SiC3)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(OSi){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,5,6](C[5,6]C[6,6]C[5]O)(C[5,5]C[5]2H)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|O<1>,7|H<1>}	O(C[5]C[5,5,6]C[5])(SiC3)	115.5620	0.000	1	115.5620	0.000	1	115.5620	0.000	1	115.5620	0.000	1	114.8610	1.396	3	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:2:2:	3:4:3:3:	3:4:	C[5,5]-4:N[5]-2:O-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(OC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]O)2	O(C[5]C[5,5]N[5])(CCHH)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(OC){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]O)2{1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])(CCHH)	117.2170	0.649	2	117.2170	0.421	2	117.2170	0.421	2	117.2170	0.421	2	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:3:2:4:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-3:O[5]-2:C-4:	C[5]-3:C-4:	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]H)(OC)	C[5,5](N[5,5]C[5]2)(C[5]C[5]O)(O[5]C[5])(CH3)	O(C[5]C[5,5]C[5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]H)(OC){1|O<1>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]O)(O[5]C[5])(CH3){1|C<3>,1|O<1>,4|H<1>}	O(C[5]C[5,5]C[5])(CH3)	115.7840	0.000	1	115.7840	0.000	1	115.7840	0.000	1	115.7840	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:4:3:1:	3:1:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5,5]C[5])(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH){1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5,5]C[5])(H)	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:4:3:3:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5,5]C[5])(SCOO)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,5]C[5])(SCOO)	114.0700	0.000	1	114.0700	0.000	1	114.4622	0.338	4	114.4622	0.338	4	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:4:3:3:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5,5]C[5])(SCOO)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,5]C[5])(SCOO)	113.8710	0.000	1	113.8710	0.000	1	114.4622	0.338	4	114.4622	0.338	4	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:4:3:3:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5,5]C[5])(SCOO)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|S<3>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,2|O<1>}	O(C[5]C[5,5]C[5])(SCOO)	115.0700	0.000	1	114.9540	0.027	2	114.4622	0.338	4	114.4622	0.338	4	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	3:4:3:3:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5]-3:S-4:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5,5]C[5])(SCOO)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,3|O<1>}	O(C[5]C[5,5]C[5])(SCOO)	114.8380	0.000	1	114.9540	0.027	2	114.4622	0.338	4	114.4622	0.338	4	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:3:2:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C-4:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]H)(OC)	C[5,5](C[5]C[5]CH)(C[5]C[5]O)(O[5]C[5])2	O(C[5]C[5,5]C[5])(CH3)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]H)(OC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5]C[5]CH)(C[5]C[5]O)(O[5]C[5])2{1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(C[5]C[5,5]C[5])(CH3)	115.7460	0.137	4	115.7460	0.019	4	115.7460	0.019	4	115.7460	0.019	4	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:3:3:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:Si-4:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H)	O(C[5]C[5,5]C[5])(SiC3)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi){1|S<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H){1|C<3>,4|H<1>}	O(C[5]C[5,5]C[5])(SiC3)	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	117.7960	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:3:3:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]C)(OC)	C[5,5](C[5,5]C[5]2N[5])(C[5]C[5]O)2(O[5]C[5])	O(C[5]C[5,5]C[5])(CH3)	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]C)(OC){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,5]C[5]2N[5])(C[5]C[5]O)2(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	O(C[5]C[5,5]C[5])(CH3)	114.3710	0.402	4	114.4214	0.109	7	114.4214	0.109	7	114.4214	0.109	7	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:3:3:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]C)(OC)	C[5,5](C[5,5]C[5]2N[5])(C[5]C[5]O)2(O[5]C[5])	O(C[5]C[5,5]C[5])(CH3)	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]C)(OC){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,5]C[5]2N[5])(C[5]C[5]O)2(O[5]C[5]){1|O<1>,2|H<1>,6|C<4>}	O(C[5]C[5,5]C[5])(CH3)	114.4887	0.271	3	114.4214	0.109	7	114.4214	0.109	7	114.4214	0.109	7	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:4:3:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5]-3:H-1:	C[5]-3:S-4:	C[5](C[5,5]C[5,5]2H)(C[5]O[5]H)(OS)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H)	O(C[5]C[5,5]C[5])(SCOO)	C[5](C[5,5]C[5,5]2H)(C[5]O[5]H)(OS){1|H<1>,4|C<4>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H){1|Br<1>,1|C<3>,1|O<2>,5|H<1>}	O(C[5]C[5,5]C[5])(SCOO)	123.0020	0.000	1	123.0020	0.000	1	123.0020	0.000	1	119.0290	31.569	2	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:4:3:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:Cl-1:	C[5]-3:C-4:	C[5](C[5,5]C[5,5]C[5]Cl)(C[5]C[5]Cl)(OC)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]C[5]O)(Cl)	O(C[5]C[5,5]C[5])(CH3)	C[5](C[5,5]C[5,5]C[5]Cl)(C[5]C[5]Cl)(OC){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]C[5]O)(Cl){1|Cl<1>,1|H<1>,3|C<4>}	O(C[5]C[5,5]C[5])(CH3)	115.0560	0.000	1	115.0560	0.000	1	115.0560	0.000	1	119.0290	31.569	2	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:4:3:2:	3:1:	C[5,5]-4:C[5]-3:O-2:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OH)	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,5]C[5])(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	O(C[5]C[5,5]C[5])(H)	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:4:3:2:	3:3:	C[5,5]-4:C[5]-3:O-2:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC)	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	O(C[5]C[5,5]C[5])(CCO)	118.0200	0.000	1	118.0200	0.000	1	118.0950	0.011	2	118.0950	0.011	2	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:3:2:	4:4:3:2:	3:3:	C[5,5]-4:C[5]-3:O-2:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC)	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,5]C[5])(CC[6a]O)	C[5](C[5,5]C[5]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	O(C[5]C[5,5]C[5])(CC[6a]O)	118.1700	0.000	1	118.1700	0.000	1	118.0950	0.011	2	118.0950	0.011	2	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:4:2:	4:3:3:1:	3:3:	C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C-3:	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC){1|H<1>,1|N<3>,2|C<3>}	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(C[5]C[5,5]C[5])(CCO)	105.8380	0.000	1	105.8380	0.000	1	105.8380	0.000	1	105.8380	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,5]	O	4:4:2:	4:4:3:2:	3:1:	C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5]-4:C[5]-3:O-2:	C[5]-3:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]HH)(OH)	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(OH)	O(C[5]C[5,5]C[5])(H)	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]HH)(OH){1|C<3>,1|N<3>,3|H<1>}	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(OH){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,5]C[5])(H)	108.1360	0.000	1	108.1360	0.000	1	108.1360	0.000	1	108.1360	0.000	1	115.4293	11.278	27	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	3:4:4:3:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-3:C[5]-4:C[6]-4:C[5]-3:	C[5]-3:C-4:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(OC)	C[5,6](C[6]C[6,6a]O)(C[5]C[5]HH)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]C[5,6]C[5])(CH3)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(OC){1|C<3>,1|C<4>,2|O<1>,4|H<1>}	C[5,6](C[6]C[6,6a]O)(C[5]C[5]HH)(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,3|H<1>}	O(C[5]C[5,6]C[5])(CH3)	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:3:3:1:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC)	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]O)(C[6]C[6]H)(H)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]O)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6]C[5])(CCO)	114.8750	0.000	1	114.8750	0.000	1	115.6750	1.280	2	115.6750	1.280	2	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:3:3:1:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC)	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]O)(C[6]C[6]H)(H)	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]H)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]O)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6]C[5])(CC[6a]O)	116.4750	0.000	1	116.4750	0.000	1	115.6750	1.280	2	115.6750	1.280	2	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:3:3:2:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[5]-3:N[5]-3:O[6]-2:	C[5]-3:C-4:	C[5](C[5,6]C[6]N[5]O[6])(C[5]C[5]H)(OC)	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6])	O(C[5]C[5,6]C[5])(CH3)	C[5](C[5,6]C[6]N[5]O[6])(C[5]C[5]H)(OC){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6]){1|O<1>,2|C<4>,4|H<1>}	O(C[5]C[5,6]C[5])(CH3)	115.8770	0.000	1	115.8770	0.000	1	115.8770	0.000	1	115.8770	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:3:3:2:	4:3:	C[5,6]-4:C[5,6]-3:O-2:	C[5,6]-4:C[5,6,6]-3:C[5]-3:O-2:	C[5]-4:C[5]-3:	C[5](C[5,6]C[5,6,6]C[5,6]O)(C[5,6]C[5,6,6]C[5,6])(OC[5])	C[5,6](C[5,6]C[5,6,6a]C[5,6a]C[6a])(C[5,6,6]C[5,6,6]2)(C[5]C[5,6]O)(OH)	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	C[5](C[5,6]C[5,6,6]C[5,6]O)(C[5,6]C[5,6,6]C[5,6])(OC[5]){1|O<2>,2|C<4>,5|C<3>}	C[5,6](C[5,6]C[5,6,6a]C[5,6a]C[6a])(C[5,6,6]C[5,6,6]2)(C[5]C[5,6]O)(OH){1|O<2>,2|C<4>,7|C<3>}	O(C[5]C[5,6a]2O)(C[5]C[5,6]2)	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:1:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:H-1:	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]C)(OH)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(H)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]C)(OH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	O(C[5]C[5,6]C[5])(H)	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<4>,4|H<1>}	O(C[5]C[5,6]C[5])(CC[6a]O)	116.5140	0.823	2	116.5140	0.677	2	115.8244	1.221	5	115.8244	1.221	5	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5]C[5,6]C[5])(CCO)	115.7870	1.246	2	115.7870	1.552	2	115.8244	1.221	5	115.8244	1.221	5	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CC[6a]O)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5]C[5,6]C[5])(CC[6a]O)	114.5200	0.000	1	114.5200	0.000	1	115.8244	1.221	5	115.8244	1.221	5	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC)	C[5,6](C[6]C[6]CC)(C[6]C[6]HH)(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CH3)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6]C[6]CC)(C[6]C[6]HH)(C[5]C[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6]C[5])(CH3)	114.6580	0.000	1	114.6580	0.000	1	114.3605	1.319	6	114.3605	1.319	6	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC)	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CH3)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(OC){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(C[5]C[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6]C[5])(CH3)	115.2205	1.200	2	115.2205	1.440	2	114.3605	1.319	6	114.3605	1.319	6	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CCHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5]C[5,6]C[5])(CCHH)	114.6830	0.000	1	114.6830	0.000	1	114.3605	1.319	6	114.3605	1.319	6	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:2:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-4:	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5])	O(C[5]C[5,6]C[5])(CC[6a]HH)	C[5](C[5,6]C[6]2O[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5]C[5,6]C[5])(CC[6a]HH)	113.1905	0.865	2	113.1905	0.748	2	114.3605	1.319	6	114.3605	1.319	6	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:3:	3:3:	C[5,6]-4:C[5]-3:O-2:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5]-3:C-3:	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5,6]C[5])(CCO)	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5]C[5,6]C[5])(CCO)	119.4990	0.000	1	119.4990	0.000	1	119.4990	0.000	1	119.4990	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5,6]	O	4:3:2:	4:4:3:4:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:S-4:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(OS)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5,6]C[5])(SCOO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(OS){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,6|H<1>}	O(C[5]C[5,6]C[5])(SCOO)	115.9020	0.000	1	115.9020	0.000	1	115.9020	0.000	1	115.9020	0.000	1	115.9456	4.710	19	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	2:4:2:	2:3:4:1:	3:4:	O[5]-2:C[5]-4:O-2:	O[5]-2:C[5]-3:C-4:H-1:	C[5]-3:C-4:	C[5](O[5]In[5,5,6,6])(C[5]O[5]CH)(OC)	C[5](O[5]In[5,5,6,6])(C[5]O[5]O)(CH3)(H)	O(C[5]C[5]O[5])(CC3)	C[5](O[5]In[5,5,6,6])(C[5]O[5]CH)(OC){2|N<3>,2|O<2>}	C[5](O[5]In[5,5,6,6])(C[5]O[5]O)(CH3)(H){2|N<3>,2|O<2>}	O(C[5]C[5]O[5])(CC3)	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	3:2:1:1:	3:1:	C[5]-3:C[5]-4:O-2:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(OH)	C[5](C[5]C[5]O)(O[5]C[5])(H)2	O(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]HH)(OH){1|O<1>,2|C<3>}	C[5](C[5]C[5]O)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	O(C[5]C[5]2)(H)	122.9625	0.128	2	122.9625	0.016	2	122.9625	0.016	2	122.9625	0.016	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	3:2:4:1:	3:4:	C[5]-3:C[5]-4:O-2:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]C[6a]C[5])(C[5]O[5]CH)(OC)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5])(C[5]O[5]CH)(OC){1|O<1>,2|C<3>}	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	O(C[5]C[5]2)(CH3)	125.0190	0.000	1	125.0190	0.000	1	125.0190	0.000	1	125.0190	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	3:2:4:4:	3:1:	C[5]-3:C[5]-4:O-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:	C[5](C[5]C[6a]C[5])(C[5]O[5]CC)(OH)	C[5](C[5]C[5]O)(O[5]C[5])(CH3)2	O(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5])(C[5]O[5]CC)(OH){1|O<1>,2|C<3>}	C[5](C[5]C[5]O)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	O(C[5]C[5]2)(H)	123.0810	0.000	1	123.0810	0.000	1	123.0810	0.000	1	123.0810	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	3:2:4:4:	3:4:	C[5]-3:C[5]-4:O-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-4:	C[5](C[5]C[6a]C[5])(C[5]O[5]CC)(OC)	C[5](C[5]C[5]O)(O[5]C[5])(CH3)2	O(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5])(C[5]O[5]CC)(OC){1|O<1>,2|C<3>}	C[5](C[5]C[5]O)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	O(C[5]C[5]2)(CH3)	114.1290	0.000	1	114.1290	0.000	1	114.1290	0.000	1	114.1290	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	4:3:1:1:	3:1:	N[5]-3:C[5]-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(OH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2	O(C[5]C[5]N[5])(H)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	O(C[5]C[5]N[5])(H)	126.2290	0.000	1	126.2290	0.000	1	126.2290	0.000	1	126.2290	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	4:3:2:1:	3:4:	C[5]-3:C[5]-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:	C[5](C[5]C[5,5]H)(C[5]C[5]HO)(OC)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(OC)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]C[5,5]H)(C[5]C[5]HO)(OC){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(OC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]2)(CH3)	115.3580	0.484	2	115.3580	0.234	2	115.3580	0.234	2	115.3580	0.234	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	3:4:2:	4:4:3:4:	3:4:	C[5]-3:C[5]-4:O-2:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:C-4:	C[5](C[5]C[6a]C[5])(C[5]C[5]2C)(OC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5])(C[5]C[5]2C)(OC){1|O<2>,3|C<3>,5|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){3|C<3>,3|H<1>}	O(C[5]C[5]2)(CH3)	115.4320	0.000	1	115.4320	0.000	1	115.4320	0.000	1	115.4320	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	3:3:1:1:	3:4:	C[5]-4:O[5]-2:O-2:	O[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]O[5]HH)(O[5]Nb[5])(OC)	C[5](O[5]Nb[5]C)(C[5]O[5]O)(H)2	O(C[5]C[5]O[5])(CH3)	C[5](C[5]O[5]HH)(O[5]Nb[5])(OC){3|Br<1>,1|C<4>,1|O<2>}	C[5](O[5]Nb[5]C)(C[5]O[5]O)(H)2{3|Br<1>,1|O<2>}	O(C[5]C[5]O[5])(CH3)	111.1610	0.000	1	112.6730	4.572	2	112.6730	4.572	2	112.6730	4.572	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	3:3:1:1:	3:4:	C[5]-4:O[5]-2:O-2:	O[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]O[5]HH)(O[5]Nb[5])(OC)	C[5](O[5]Nb[5]C)(C[5]O[5]O)(H)2	O(C[5]C[5]O[5])(CH3)	C[5](C[5]O[5]HH)(O[5]Nb[5])(OC){3|Cl<1>,1|C<4>,1|O<2>}	C[5](O[5]Nb[5]C)(C[5]O[5]O)(H)2{3|Cl<1>,1|O<2>}	O(C[5]C[5]O[5])(CH3)	114.1850	0.000	1	112.6730	4.572	2	112.6730	4.572	2	112.6730	4.572	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	3:3:3:3:	3:4:	C[5]-4:N[5]-2:O-2:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]N[5])(OC)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2	O(C[5]C[5]N[5])(CCHH)	C[5](C[5]C[5]CC)(N[5]N[5])(OC){2|C<3>}	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2{1|C<3>}	O(C[5]C[5]N[5])(CCHH)	119.2570	0.000	1	119.2570	0.000	1	119.2570	0.000	1	119.2570	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	3:3:3:4:	3:4:	C[5]-4:N[5]-2:O-2:	N[5]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](C[5]C[6a]N[5]C)(N[5]S[5])(OC)	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]S[5])(OC){1|O<1>,3|C<3>}	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3){1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])(CH3)	115.3420	0.000	1	115.3420	0.000	1	115.3420	0.000	1	115.3420	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	4:3:1:1:	3:4:	C[5]-4:N[5]-2:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:B-4:	C[5](C[5]C[5]HH)(N[5]N[5])(OB)	C[5](C[5]N[5]HH)(C[5]N[5]O)(H)2	O(C[5]C[5]N[5])(BC[6a]3)	C[5](C[5]C[5]HH)(N[5]N[5])(OB){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]N[5]O)(H)2{1|C<3>}	O(C[5]C[5]N[5])(BC[6a]3)	120.1790	0.000	1	120.1790	0.000	1	120.1790	0.000	1	122.9240	5.655	3	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:2:2:	4:3:1:1:	3:4:	C[5]-4:O[5]-2:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:B-4:	C[5](C[5]C[5]HH)(O[5]C[5])(OB)	C[5](C[5]C[5]HH)(C[5]O[5]O)(H)2	O(C[5]C[5]O[5])(BC[6a]3)	C[5](C[5]C[5]HH)(O[5]C[5])(OB){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]O)(H)2{2|H<1>}	O(C[5]C[5]O[5])(BC[6a]3)	124.2965	0.091	2	124.2965	0.008	2	124.2965	0.008	2	122.9240	5.655	3	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:2:1:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:H-1:	C[5](C[5]S[5]HH)(C[5]C[5]C)(OH)	C[5](C[5]C[5]O)(S[5]C[5])(H)2	O(C[5]C[5]2)(H)	C[5](C[5]S[5]HH)(C[5]C[5]C)(OH){1|O<1>}	C[5](C[5]C[5]O)(S[5]C[5])(H)2{1|C<4>,1|O<1>}	O(C[5]C[5]2)(H)	119.7350	0.000	1	119.7350	0.000	1	119.7350	0.000	1	119.7350	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:2:4:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]O)(OH)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	O(C[5]C[5]2)(H)	C[5](C[5]O[5]CH)(C[5]C[5]O)(OH){1|O<1>}	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|O<1>,1|O<2>}	O(C[5]C[5]2)(H)	117.8508	1.478	14	117.8508	2.185	14	117.8508	2.185	14	117.5548	3.343	15	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:2:4:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-3:H-1:	C[5](C[5]S[5]CH)(C[5]C[5]C)(OH)	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H)	O(C[5]C[5]2)(H)	C[5](C[5]S[5]CH)(C[5]C[5]C)(OH){1|O<1>}	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H){1|C<4>,1|O<1>}	O(C[5]C[5]2)(H)	113.4110	0.000	1	113.4110	0.000	1	113.4110	0.000	1	117.5548	3.343	15	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:2:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]O[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	O(C[5]C[5]2)(CCHH)	C[5](C[5]O[5]CH)(C[5]C[5]O)(OC){1|O<1>}	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|O<1>,1|O<2>}	O(C[5]C[5]2)(CCHH)	115.6470	0.000	1	115.6470	0.000	1	115.6470	0.000	1	115.6470	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:2:4:4:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(OH)	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)2	O(C[5]C[5]2)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(OH){1|O<1>}	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)2{1|C<3>,1|O<1>}	O(C[5]C[5]2)(H)	116.5560	0.000	1	116.5560	0.000	1	116.5560	0.000	1	116.5560	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:1:1:	4:3:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-3:H-1:H-1:	Si-4:C[5]-3:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]P)(OSi)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)2	O(SiC[6a]2Ru)(C[5]C[5]2)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]P)(OSi){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)2{1|H<1>,1|P<4>,2|C<3>}	O(SiC[6a]2Ru)(C[5]C[5]2)	114.8970	0.000	2	114.8970	0.000	2	114.8970	0.000	2	114.8970	0.000	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:2:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-3:C-4:	C[5](C[5]N[5]HO)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]HO)(C[5]C[5]H)(OC){1|C<4>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H){1|H<1>,1|O<1>}	O(C[5]C[5]2)(CH3)	116.8380	0.335	2	116.8380	0.112	2	116.8380	0.112	2	116.8380	0.112	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C-4:	C[5](C[5]C[6a]2N[5])(C[5]C[5]H)(OC)	C[5](C[6a]C[6a]2)2(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]2)(CCHH)	C[5](C[5]C[6a]2N[5])(C[5]C[5]H)(OC){5|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]O)(N[5]C[5]){5|C<3>,5|H<1>}	O(C[5]C[5]2)(CCHH)	117.4910	0.000	1	117.4910	0.000	1	117.4910	0.000	1	117.4910	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:3:4:	3:3:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:C-3:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[5a])(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[5a])(OC){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)(CH3){3|H<1>,5|C<3>}	O(C[5]C[5]2)(CCO)	118.3990	0.000	1	118.3990	0.000	1	118.3990	0.000	1	118.3990	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]C)(OH)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	O(C[5]C[5]2)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|O<1>}	O(C[5]C[5]2)(H)	119.0100	2.976	2	119.0100	8.854	2	119.0100	8.854	2	119.0100	8.854	2	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC){1|C<4>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|O<1>}	O(C[5]C[5]2)(CH3)	115.6980	0.000	1	115.6980	0.000	1	115.7783	0.202	3	115.1797	1.568	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	O(C[5]C[5]2)(CH3)	116.2620	0.000	1	115.8185	0.393	2	115.7783	0.202	3	115.1797	1.568	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC){1|C<4>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	O(C[5]C[5]2)(CH3)	115.3750	0.000	1	115.8185	0.393	2	115.7783	0.202	3	115.1797	1.568	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	N[5]-3:C[5]-3:C-4:H-1:	C[5]-3:C-4:	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[5]2)(CH3)	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	115.1797	1.568	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C-4:	C[5](C[5]N[5]CO)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH)	O(C[5]C[5]2)(CH3)	C[5](C[5]N[5]CO)(C[5]C[5]H)(OC){1|O<1>,1|O<2>}	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH){1|H<1>,1|O<1>}	O(C[5]C[5]2)(CH3)	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	116.1970	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	3:3:4:4:	3:3:	C[5]-4:C[5]-3:O-2:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:	C[5](C[5]C[5]CC)(C[5]C[5]C)(OC)	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)2	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(OC){2|C<3>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)2{2|C<3>}	O(C[5]C[5]2)(CCO)	118.9500	0.000	1	118.9500	0.000	1	118.9500	0.000	1	118.9500	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:F-1:F-1:	C[5]-3:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]C)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(F)2	O(C[5]C[5]2)(H)	C[5](C[5]C[5]FF)(C[5]C[5]C)(OH){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]O)(F)2{1|H<1>,2|C<3>}	O(C[5]C[5]2)(H)	121.2960	0.000	1	121.2960	0.000	1	121.2960	0.000	1	123.5939	9.856	16	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(OH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2{1|C<4>,1|O<1>}	O(C[5]C[5]2)(H)	121.6948	2.273	9	121.6948	5.166	9	121.6948	5.166	9	123.5939	9.856	16	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:1:	C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	O(C[5]C[5]N[5])(H)	126.8255	1.107	6	126.8255	1.224	6	126.8255	1.224	6	123.5939	9.856	16	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:F-1:F-1:	C[6a]-3:C[5]-3:	C[5](C[5]C[5]FF)(C[5]C[5]O)(OC[6a])	C[5](C[5]C[5]FF)(C[5]C[5]O)(F)2	O(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[5]FF)(C[5]C[5]O)(OC[6a]){4|F<1>}	C[5](C[5]C[5]FF)(C[5]C[5]O)(F)2{1|O<2>,2|F<1>}	O(C[6a]C[6a]2)(C[5]C[5]2)	114.7620	0.288	4	114.7620	0.083	4	114.7620	0.083	4	115.1954	1.001	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]H)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]H)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2{1|H<1>,1|O<1>}	O(C[5]C[5]2)(CCC)	116.9290	0.000	1	116.9290	0.000	1	116.9290	0.000	1	115.1954	1.001	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-4:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(OS)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(SCOO)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(OS){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(H)2{3|C<4>,3|H<1>}	O(C[5]C[5]2)(SCOO)	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	121.2336	6.865	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:Si-4:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(OSi)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(OSi){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)(H)2{1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]2)(SiC3)	121.3605	0.435	2	121.3605	0.189	2	121.3605	0.189	2	121.2336	6.865	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(OC)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(CH3)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(OC){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|O<1>,3|H<1>}	O(C[5]C[5]2)(CH3)	116.9020	0.000	1	116.9020	0.000	1	117.5495	0.839	2	121.2336	6.865	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]H)(OC)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(CC[6a]HH)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]H)(OC){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,3|H<1>}	O(C[5]C[5]2)(CC[6a]HH)	118.1970	0.000	1	118.1970	0.000	1	117.5495	0.839	2	121.2336	6.865	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2	O(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]O)(H)2{1|C<4>,1|O<1>}	O(C[5]C[5]2)(CCHH)	123.7623	0.471	3	123.7623	0.221	3	123.7623	0.221	3	121.2336	6.865	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H)	O(C[5]C[5]2)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OH){1|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H){2|C<4>,3|C<3>}	O(C[5]C[5]2)(H)	118.4200	0.134	2	118.4200	0.018	2	118.5613	0.253	8	118.5613	0.253	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OH)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H)	O(C[5]C[5]2)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]2)(H)	118.6083	0.584	6	118.6083	0.341	6	118.5613	0.253	8	118.5613	0.253	8	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]2)(CCO)	118.9105	0.037	2	118.9105	0.001	2	118.9105	0.001	2	119.2426	5.826	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H){1|C<4>,5|C<3>,5|H<1>}	O(C[5]C[5]2)(CCO)	121.1460	0.000	1	121.1460	0.000	1	119.4640	11.467	3	119.2426	5.826	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	O(C[5]C[5]2)(CCO)	115.5660	0.000	1	118.6230	18.690	2	119.4640	11.467	3	119.2426	5.826	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:3:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H)	O(C[5]C[5]2)(CCO)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(OC){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)(H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5]2)(CCO)	121.6800	0.000	1	118.6230	18.690	2	119.4640	11.467	3	119.2426	5.826	5	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC){1|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H){2|C<4>,3|C<3>}	O(C[5]C[5]2)(CH3)	122.5775	0.018	2	122.5775	0.000	2	122.8777	0.192	4	122.8777	0.192	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H)	O(C[5]C[5]2)(CH3)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]C)(OC){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]2)(CH3)	123.1780	0.464	2	123.1780	0.215	2	122.8777	0.192	4	122.8777	0.192	4	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-3:C-4:	C[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCH)(OC)	O(C[5]C[5]2)(CCCH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCH)(OC){1|O<1>,1|O<2>}	O(C[5]C[5]2)(CCCH)	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:3:2:	4:4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:Si-4:	C[5](C[5]C[5]2H)(C[5]C[5]C)(OSi)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]2H)(C[5]C[5]C)(OSi){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(C[5]C[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	O(C[5]C[5]2)(SiC3)	119.8910	0.000	1	119.8910	0.000	1	119.8910	0.000	1	119.8910	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:4:2:	3:2:1:1:	3:1:	C[5,5]-4:C[5]-4:O-2:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]HH)(OH)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(H)2	O(C[5]C[5,5]C[5])(H)	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]HH)(OH){1|C<3>,1|N<3>,3|H<1>}	C[5](C[5]C[5,5]O)(O[5]C[5,5])(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<2>}	O(C[5]C[5,5]C[5])(H)	107.9780	0.000	1	107.9780	0.000	1	107.9780	0.000	1	107.9780	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:4:2:	3:2:4:1:	3:3:	C[5,5]-4:C[5]-4:O-2:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:C-3:	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHO)(H)	O(C[5]C[5,5]C[5])(CCO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC){1|H<1>,1|N<3>,2|C<3>}	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|N<3>}	O(C[5]C[5,5]C[5])(CCO)	109.8170	0.000	1	109.8170	0.000	1	109.8170	0.000	1	109.8170	0.000	1	119.2209	16.071	104	118.0891	16.513	156
818	474	893	0:SP2_SP2_SP3	C[5]	C[5]	O	4:4:2:	4:3:1:1:	3:4:	B[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:B-4:	C[5](B[5]C[6a]2P[5])(C[5]C[5]HH)(OB)	C[5](C[5]P[5]HH)(C[5]B[5]O)(H)2	O(C[5]B[5]C[5])(BC[6a]2C)	C[5](B[5]C[6a]2P[5])(C[5]C[5]HH)(OB){1|C<4>,2|H<1>,5|C<3>}	C[5](C[5]P[5]HH)(C[5]B[5]O)(H)2{1|C<4>,3|C<3>}	O(C[5]B[5]C[5])(BC[6a]2C)	123.1200	1.121	5	123.1200	1.258	5	123.1200	1.258	5	123.1200	1.258	5	119.2209	16.071	104	118.0891	16.513	156
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5,6]	C	4:4:1:	4:3:4:1:	3:	C[3,5]-4:C[5,6]-4:C-1:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C)	C[5,6](C[5,6]C[3,5]C[6]H)(C[5]C[3,5]C)(C[6]C[6]HH)(H)	C(C[5]C[3,5]C[5,6])	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(C){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]H)(C[5]C[3,5]C)(C[6]C[6]HH)(H){2|C<4>,6|H<1>}	C(C[5]C[3,5]C[5,6])	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:2:1:	3:3:3:1:	3:	C[5]-4:O[5]-2:C-1:	N[5]-3:C[5]-3:N-3:H-1:	C[5]-3:	C[5](C[5]N[5]HN)(O[5]C[5])(C)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H)	C(C[5]C[5]O[5])	C[5](C[5]N[5]HN)(O[5]C[5])(C){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H){1|O<1>,2|C<3>}	C(C[5]C[5]O[5])	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	126.9773	11.324	7	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:3:1:	3:3:3:4:	3:	C[5]-4:C[5]-3:C-1:	C[5]-3:C[5]-3:Ga-3:C-4:	C[5]-3:	C[5](C[5]C[5]GaC)(C[5]C[5]C)(C)	C[5](C[5]C[5]C)2(GaClRu)(CH3)	C(C[5]C[5]2)	C[5](C[5]C[5]GaC)(C[5]C[5]C)(C){2|C<1>}	C[5](C[5]C[5]C)2(GaClRu)(CH3){2|C<1>}	C(C[5]C[5]2)	122.8505	0.033	2	122.8505	0.001	2	122.8505	0.001	2	122.8505	0.001	2	126.9773	11.324	7	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:3:1:	4:3:4:1:	3:	C[5]-4:C[5]-3:C-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(C[5]O[5]O)(C)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]O[5]O)(C){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]2)	130.3860	0.000	1	130.3860	0.000	1	130.3860	0.000	1	130.3860	0.000	1	126.9773	11.324	7	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:3:1:	4:4:3:1:	3:	C[5]-4:C[5]-3:C-1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(C[5]O[5]O)(C)	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]O[5]O)(C){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]2)	130.7170	0.000	1	130.7170	0.000	1	130.7170	0.000	1	130.7170	0.000	1	126.9773	11.324	7	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:4:1:	3:2:4:1:	3:	C[5]-4:C[5]-4:C-1:	C[5]-3:C[5]-2:C-4:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C)	C[5](C[5]C[5]C)(C[5]C[5])(CH3)(H)	C(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(C[5]C[5])(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2)	125.7130	0.000	1	125.7130	0.000	1	125.7130	0.000	1	125.7130	0.000	1	126.9773	11.324	7	126.8173	9.911	8
818	474	899	0:SP2_SP-NON_SP3	C[5]	C[5]	C	4:4:1:	4:3:1:1:	3:	C[5]-4:C[5]-4:C-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2)	126.7710	0.000	1	126.7710	0.000	1	126.7710	0.000	1	126.7710	0.000	1	126.9773	11.324	7	126.8173	9.911	8
818	474	909	0:SP2_SP2_SP3	C[5]	C[5,5]	S	4:2:2:	3:4:3:3:	3:4:	C[5,5]-4:N[5]-2:S-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5])(SC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])(CH3)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5])(SC){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S){1|C<4>,1|H<1>,4|C<3>}	S(C[5]C[5,5]N[5])(CH3)	118.3540	0.000	1	118.3540	0.000	1	118.3540	0.000	1	118.3540	0.000	1	118.5040	0.017	3	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5,5]	S	4:2:2:	4:3:3:3:	3:4:	C[5,5]-4:N[5]-2:S-2:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](C[5,5]C[5]3)(N[5]C[5,5])(SC)	C[5,5](C[5]C[5,5]C[6a]H)(C[5]N[5]C)(C[5]N[5]O)(C[5]N[5]S)	S(C[5]C[5,5]N[5])(CH3)	C[5](C[5,5]C[5]3)(N[5]C[5,5])(SC){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5]C[5,5]C[6a]H)(C[5]N[5]C)(C[5]N[5]O)(C[5]N[5]S){5|C<3>}	S(C[5]C[5,5]N[5])(CH3)	118.5790	0.000	2	118.5790	0.000	2	118.5790	0.000	2	118.5790	0.000	2	118.5040	0.017	3	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5,6]	S	4:2:2:	4:3:3:3:	3:2:	C[5,6]-4:N[5]-2:S-2:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:S-2:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5,5])(SS)	C[5,6](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(C[6]N[6]O)2	S(C[5]C[5,6]N[5])(SC[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5,5])(SS){1|H<1>,2|N<3>,2|O<1>,3|C<3>}	C[5,6](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(C[6]N[6]O)2{2|C<4>,5|C<3>}	S(C[5]C[5,6]N[5])(SC[5])	122.2965	5.462	2	122.2965	29.838	2	122.2965	29.838	2	122.2965	29.838	2	122.8037	15.691	3	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5,6]	S	4:3:2:	4:4:3:1:	3:4:	C[5,6]-4:C[5]-3:S-2:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(SC)	C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]S)(H)	S(C[5]C[5,6]C[5])(CCHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(SC){1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,3|C<3>}	S(C[5]C[5,6]C[5])(CCHH)	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	122.8037	15.691	3	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	3:4:2:	4:3:1:1:	3:3:	C[5]-3:C[5]-4:S-2:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a])	C[5](C[5]C[6a]N[5]H)(C[5]C[5]S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]){1|H<1>,1|S<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]S)(H)2{1|S<4>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2)	123.7160	0.000	1	123.7160	0.000	1	123.7160	0.000	1	123.7160	0.000	1	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	3:4:2:	4:3:1:1:	3:4:	C[5]-3:C[5]-4:S-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC)	C[5](C[5]C[5]FF)(C[5]C[5]S)(H)2	S(C[5]C[5]2)(CCHH)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC){1|O<1>,2|C<3>,2|F<1>}	C[5](C[5]C[5]FF)(C[5]C[5]S)(H)2{1|C<3>,1|O<1>}	S(C[5]C[5]2)(CCHH)	121.4040	0.000	1	121.4040	0.000	1	121.8580	0.412	2	121.8580	0.412	2	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	3:4:2:	4:3:1:1:	3:4:	C[5]-3:C[5]-4:S-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(SC)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]S)(H)2	S(C[5]C[5]2)(CF3)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(SC){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]S)(H)2{3|C<3>}	S(C[5]C[5]2)(CF3)	122.3120	0.000	1	122.3120	0.000	1	121.8580	0.412	2	121.8580	0.412	2	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:2:2:	3:3:2:4:	3:3:	C[5]-4:N[5]-2:S-2:	C[5,6a]-3:C[5]-3:S-2:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a])(SC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a])(SC[6a]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH){1|H<1>,2|C<3>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:2:2:	4:3:4:4:	3:4:	C[5]-4:N[5]-2:S-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]C[5])(SC)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2	S(C[5]C[5]N[5])(CH3)	C[5](C[5]C[5]CC)(N[5]C[5])(SC){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2{1|C<3>}	S(C[5]C[5]N[5])(CH3)	120.2370	0.525	2	120.2370	0.275	2	120.2370	0.275	2	120.2370	0.275	2	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	3:2:4:4:	3:3:	C[5]-4:C[5]-3:S-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5a]-3:C[5]-3:	C[5](C[5]O[5]CC)(C[5]S[5]C)(SC[5a])	C[5](C[5]C[5]S)(O[5]S[5])(CH3)2	S(C[5a]N[5a]2)(C[5]C[5]2)	C[5](C[5]O[5]CC)(C[5]S[5]C)(SC[5a]){2|O<1>}	C[5](C[5]C[5]S)(O[5]S[5])(CH3)2{1|C<3>,2|O<1>}	S(C[5a]N[5a]2)(C[5]C[5]2)	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	3:3:2:1:	3:3:	C[5]-4:C[5]-3:S-2:	C[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a])	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a]){1|C<4>,1|O<1>}	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Br<1>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	116.2810	0.000	1	116.2810	0.000	1	120.5960	24.821	4	120.5960	24.821	4	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	3:3:2:1:	3:3:	C[5]-4:C[5]-3:S-2:	C[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a])	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a]){1|C<4>,1|O<1>}	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Cl<1>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	122.0343	4.982	3	122.0343	24.818	3	120.5960	24.821	4	120.5960	24.821	4	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	3:3:4:4:	3:4:	C[5]-4:C[5]-3:S-2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C-4:	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC)	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2	S(C[5]C[5]2)(CCHH)	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC){1|O<1>,2|C<4>}	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2{3|C<4>}	S(C[5]C[5]2)(CCHH)	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	3:4:3:1:	3:4:	C[5]-4:C[5]-3:S-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]S)(H)	S(C[5]C[5]2)(CCHH)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC){1|O<1>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]S)(H){1|O<1>,2|H<1>,3|C<3>}	S(C[5]C[5]2)(CCHH)	122.9270	0.000	2	122.9270	0.000	2	122.9270	0.000	2	122.9270	0.000	2	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:S-2:	C[4,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:	C[5](C[5]C[4,5]HH)(C[5]N[4,5]C)(SC)	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(H)2	S(C[5]C[5]2)(CCHH)	C[5](C[5]C[4,5]HH)(C[5]N[4,5]C)(SC){1|C<3>,1|C<4>,1|H<1>}	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[5]C[5]2)(CCHH)	122.6959	0.144	7	122.6959	0.021	7	122.6959	0.021	7	122.6959	0.021	7	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	4:3:4:1:	4:3:	C[5]-4:C[5]-3:S-2:	C[4,5]-4:C[5]-3:C-4:H-1:	C[4]-4:C[5]-3:	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[4])	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(CH3)(H)	S(C[4]C[4]2H)(C[5]C[5]2)	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[4]){1|C<3>,1|C<4>,1|H<1>}	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[4]C[4]2H)(C[5]C[5]2)	123.7260	0.000	1	123.7260	0.000	1	123.7260	0.000	1	124.4515	1.053	2	121.7298	6.620	23	121.5072	7.511	29
818	474	909	0:SP2_SP2_SP3	C[5]	C[5]	S	4:3:2:	4:3:4:1:	4:3:	C[5]-4:C[5]-3:S-2:	C[4,5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[5])	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(CH3)(H)	S(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[5]){1|C<3>,1|C<4>,1|H<1>}	C[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]S)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[5]C[5]2H)(C[5]C[5]2)	125.1770	0.000	1	125.1770	0.000	1	125.1770	0.000	1	124.4515	1.053	2	121.7298	6.620	23	121.5072	7.511	29
818	474	914	0:SP2_SP2_SP3	C[5,6,6]	C[5,5,6]	N[6]	4:4:2:	3:4:4:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CC)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,2|H<1>,6|C<4>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CC){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	128.4737	0.633	3	128.4737	0.401	3	128.3028	1.228	20	128.3028	1.228	20	127.9832	1.211	34	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6,6]	C[5,5,6]	N[6]	4:4:2:	3:4:4:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,3|H<1>,5|C<4>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	128.2726	1.184	17	128.2726	1.402	17	128.3028	1.228	20	128.3028	1.228	20	127.9832	1.211	34	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6,6]	C[5,5,6]	N[6]	4:4:2:	3:4:4:4:	3:3:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,6,6]-3:C[6]-3:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]C)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]C){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	126.6510	0.000	1	126.6510	0.000	1	126.6510	0.000	1	126.6510	0.000	1	127.9832	1.211	34	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6,6]	C[5,5,6]	N[6]	4:4:2:	3:4:4:4:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,4|C<4>,4|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,4|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	127.4308	0.780	12	127.4308	0.609	12	127.5940	0.904	13	127.5940	0.904	13	127.9832	1.211	34	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6,6]	C[5,5,6]	N[6]	4:4:2:	3:4:4:4:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,3|C<4>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,4|H<1>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	129.5520	0.000	1	129.5520	0.000	1	127.5940	0.904	13	127.5940	0.904	13	127.9832	1.211	34	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	N[6]	4:3:2:	4:4:3:1:	3:4:	C[5,5,6]-4:N[5,6]-3:N[6]-2:	C[5,5,6]-4:C[5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6]-4:	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(N[6]C[6])	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5,6]N[5,6]N[6])(H)	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH)	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(N[6]C[6]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5,6]N[5,6]N[6])(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:3:2:	3:4:4:1:	3:4:	C[5,6]-4:N[5,6]-3:N[6]-2:	C[5,6]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-3:C[6]-4:	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(N[6]C[6])	C[5,6](C[5,6]N[5,6]N[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H)	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(N[6]C[6]){4|C<4>,8|H<1>}	C[5,6](C[5,6]N[5,6]N[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H){3|C<4>,6|H<1>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){3|H<1>,4|C<4>}	125.5290	0.000	1	125.5290	0.000	1	125.5290	0.000	1	125.5290	0.000	1	125.5290	0.000	1	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:2:4:	3:4:1:1:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){1|S<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<4>,3|C<3>,3|H<1>}	125.9200	0.000	1	125.1183	0.733	3	125.1183	0.733	3	125.1183	0.733	3	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:2:4:	3:4:1:1:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){3|C<3>,5|H<1>}	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,3|C<4>,3|H<1>}	125.2180	0.000	1	125.1183	0.733	3	125.1183	0.733	3	125.1183	0.733	3	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:2:4:	3:4:1:1:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){4|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)2{1|C<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,3|C<4>,3|H<1>}	124.2170	0.000	1	125.1183	0.733	3	125.1183	0.733	3	125.1183	0.733	3	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:2:4:	3:4:4:1:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[5]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]CH)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]CH){2|C<3>,6|H<1>}	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,2|H<1>,4|C<4>}	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:2:4:	3:4:4:4:	3:3:	N[5,6,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5a,6]-3:C[5,6]-3:	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC)	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5])	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|N<3>}	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2{1|B<4>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5]){1|B<4>,3|C<4>,4|C<3>}	128.2475	1.401	2	128.2475	1.962	2	128.2475	1.962	2	128.2475	1.962	2	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	3:4:2:	3:2:4:4:	4:3:	C[5,6]-3:C[5]-4:N[6]-2:	C[5,6]-3:O[5]-2:C-4:C-4:	S[6]-4:C[5,6]-3:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]O[5]CC)(N[6]S[6])	C[5](C[5,6]C[5,6]N[6])(O[5]C[5])(CH3)2	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5])	C[5,6](C[5,6]C[6,6a]C[5])(C[5]O[5]CC)(N[6]S[6]){2|O<1>,3|C<3>}	C[5](C[5,6]C[5,6]N[6])(O[5]C[5])(CH3)2{1|C<3>,1|O<1>,1|S<4>}	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5]){1|O<2>,2|C<4>,5|C<3>}	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	120.0470	0.000	1	124.8986	7.619	8	127.2955	3.824	44
818	474	914	0:SP2_SP2_SP3	C[5,6]	C[5]	N[6]	4:3:2:	3:3:3:2:	3:3:	C[5]-4:N[5,6]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6a]-3:O-2:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5]C[5,6a]C[6a]O)(N[5,6]C[5,6a]C[6])(N[6]C[6,6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(OH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](C[5]C[5,6a]C[6a]O)(N[5,6]C[5,6a]C[6])(N[6]C[6,6a]){2|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(OH){1|C<4>,3|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	124.2170	0.000	1	124.2170	0.000	1	124.2170	0.000	1	124.2170	0.000	1	124.8986	7.619	8	127.2955	3.824	44
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,3x6]	N[6,6]	4:2:3:	3:3:3:2:	3:4:	C[5,3x6]-4:N[6,6]-2:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5,6,6]-3:C[3x6]-4:	C[5,6,6](C[5,3x6]C[6,6,6a]2S[5])(N[6,6]C[3x6])(C[5]C[5]H)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	N[6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6,6a]2H)	C[5,6,6](C[5,3x6]C[6,6,6a]2S[5])(N[6,6]C[3x6])(C[5]C[5]H){1|H<1>,5|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|C<4>,3|H<1>,5|C<3>}	N[6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6,6a]2H){1|H<1>,1|S<2>,5|C<3>}	119.0825	0.093	2	119.0825	0.009	2	119.0825	0.009	2	119.0825	0.009	2	119.0825	0.009	2	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,6,6]	N[6]	4:4:2:	4:3:2:1:	3:3:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,6,6]-3:C[6]-3:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]C)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){2|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]C){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	125.1020	0.000	1	125.1020	0.000	1	125.1020	0.000	1	125.1020	0.000	1	124.6090	1.287	33	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,6,6]	N[6]	4:4:2:	4:3:2:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,4|C<4>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|O<1>,2|H<1>,5|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	124.6942	0.805	12	124.6942	0.648	12	124.5936	1.321	32	124.5936	1.321	32	124.6090	1.287	33	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,6,6]	N[6]	4:4:2:	4:3:2:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,3|C<4>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|O<1>,2|H<1>,5|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	122.9890	0.000	1	122.9890	0.000	1	124.5936	1.321	32	124.5936	1.321	32	124.6090	1.287	33	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,6,6]	N[6]	4:4:2:	4:3:2:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CC)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,2|H<1>,6|C<4>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|O<1>,3|H<1>,4|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CC){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	124.9153	0.709	3	124.9153	0.503	3	124.5936	1.321	32	124.5936	1.321	32	124.6090	1.287	33	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6,6]	C[5,6,6]	N[6]	4:4:2:	4:3:2:1:	3:4:	C[5,5,6]-4:C[5,6,6]-4:N[6]-2:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,6,6]-3:C[6]-4:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6])	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[6]C[6]){1|C<3>,3|H<1>,5|C<4>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|O<1>,3|H<1>,4|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	124.5581	1.409	16	124.5581	1.986	16	124.5936	1.321	32	124.5936	1.321	32	124.6090	1.287	33	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,5,6]	N[6]	4:3:2:	3:4:3:3:	3:3:	C[5,5,6]-4:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:N[5]-3:	C[5,6]-3:N[6]-3:	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6])	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5,6a]C)	N[6](C[5,6]C[5,5,6]N[5])(N[6]C[6]C)	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6]){1|H<1>,2|C<4>,5|C<3>}	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5,6a]C){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	N[6](C[5,6]C[5,5,6]N[5])(N[6]C[6]C){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:2:2:	3:4:4:1:	3:3:	C[5,6]-4:N[6]-2:O[5]-2:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5,6]-3:N[6]-3:	C[5,6](C[5,6]C[5]C[6]H)(N[6]N[6])(O[5]C[5])	C[5,6](C[5,6]N[6]O[5])(C[5]C[5]HN)(C[6]C[6]HH)(H)	N[6](C[5,6]C[5,6]O[5])(N[6]C[6]C)	C[5,6](C[5,6]C[5]C[6]H)(N[6]N[6])(O[5]C[5]){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[5,6](C[5,6]N[6]O[5])(C[5]C[5]HN)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	N[6](C[5,6]C[5,6]O[5])(N[6]C[6]C){1|H<1>,1|O<1>,3|C<4>}	127.6720	0.000	1	127.6720	0.000	1	127.6720	0.000	1	127.6720	0.000	1	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:2:2:	4:3:3:2:	3:3:	C[5,6]-4:N[6]-2:O[5]-2:	C[6]-4:C[5,6]-3:C[6a]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6a]C[6]N[5])(N[6]C[6])(O[5]C[5])	C[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]O[5])(C[6a]C[6a]2)(N[5]C[5])	N[6](C[5,6]C[5,6]O[5])(C[6]C[6a]C[6])	C[5,6](C[5,6]C[6a]C[6]N[5])(N[6]C[6])(O[5]C[5]){1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]O[5])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,3|H<1>,5|C<3>}	N[6](C[5,6]C[5,6]O[5])(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:2:3:	3:4:3:4:	3:3:	C[5,6]-4:N[6]-2:C[5]-3:	C[5,6]-3:C[6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[6a]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]C)	C[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])	C[5,6](C[5,6]C[6a]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]C){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]){1|H<1>,3|C<4>,4|C<3>}	124.2190	0.000	1	124.2190	0.000	1	125.4930	1.239	3	125.4930	1.239	3	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:2:3:	3:4:3:4:	3:3:	C[5,6]-4:N[6]-2:C[5]-3:	C[5,6]-3:C[6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[6a]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]O)	C[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])	C[5,6](C[5,6]C[6a]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HO)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	126.1300	0.208	2	126.1300	0.043	2	125.4930	1.239	3	125.4930	1.239	3	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:3:2:	3:3:2:1:	3:3:	C[5,6]-4:C[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:O[6]-2:H-1:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]C[5a])(N[6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(O[6]C[6])(H)	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]C)	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]C[5a])(N[6]C[6]){1|C<4>,1|N<3>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(O[6]C[6])(H){1|O<2>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]C){2|H<1>,2|O<2>,3|C<3>}	122.4400	0.000	1	122.4400	0.000	1	122.4400	0.000	1	122.4400	0.000	1	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:3:2:	3:3:3:4:	3:4:	C[5,6]-4:C[5,6a]-3:N[6]-2:	C[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(N[6]C[6])	C[5,6](C[5,6]C[5,6a]N[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(N[6]C[6]){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6a]N[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|C<3>,4|H<1>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	127.5560	0.000	1	127.5560	0.000	1	127.5560	0.000	1	127.5560	0.000	1	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:3:2:	3:3:4:2:	3:3:	C[5,6]-4:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:C[5]-4:O-2:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[5]C[6]O)(N[5]C[6a]C[5])(N[6]C[6,6a])	C[5,6](C[5,6]N[5]N[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(OH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5])	C[5,6](C[5,6]C[5]C[6]O)(N[5]C[6a]C[5])(N[6]C[6,6a]){1|O<1>,4|C<3>,4|H<1>}	C[5,6](C[5,6]N[5]N[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(OH){2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	125.0870	0.177	2	125.0870	0.031	2	125.0870	0.031	2	125.0870	0.031	2	125.9935	3.941	10	124.7091	3.550	46
818	474	914	6:SP2_SP2_SP3	C[5,6]	C[5,6]	N[6]	4:3:2:	3:4:3:4:	3:3:	C[5,6]-4:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:C-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5])	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]){1|C<4>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]){1|H<1>,3|C<4>,4|C<3>}	126.0610	0.000	1	126.0610	0.000	1	126.0610	0.000	1	126.0610	0.000	1	125.9935	3.941	10	124.7091	3.550	46
818	474	917	0:SP2_SP3_SP3	C[5,6,6]	C[5,5,6]	P[4,6]	4:3:4:	3:4:4:1:	3:3:3:3:	C[5,5,6]-4:C[5,6,6]-3:P[4,6]-4:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,6,6]-3:C[6]-3:N[4]-3:N[4]-3:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(P[4,6]C[6]N[4]2)	C[5,5,6](C[5,6,6]C[5,6,6]P[4,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	P[4,6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]Ge[6]P)(N[4]Si[4]C)2	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6])(P[4,6]C[6]N[4]2){1|Ge<2>,1|Si<4>,1|C<3>,1|P<3>,3|C<4>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]P[4,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<3>,3|H<1>,3|N<3>}	P[4,6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]Ge[6]P)(N[4]Si[4]C)2{1|H<1>,1|N<3>,5|C<4>}	126.1420	0.000	1	126.1420	0.000	1	126.1420	0.000	1	126.1420	0.000	1	126.1420	0.000	1	126.1420	0.000	1
818	474	917	5:SP2_SP3_SP3	C[5]	C[5]	P[4,5]	4:4:3:	3:3:2:1:	3:3:3:3:	P[4,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:N[4]-3:N[4]-3:N[5]-3:	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO)	C[5](C[5]P[4,5]C)(C[5]N[5]O)(OC)(H)	P[4,5](C[5]C[5]C)(N[4]P[4]C)2(N[5]C[5]C)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO){1|O<1>,1|P<3>,3|C<4>}	C[5](C[5]P[4,5]C)(C[5]N[5]O)(OC)(H){1|C<4>,2|N<3>}	P[4,5](C[5]C[5]C)(N[4]P[4]C)2(N[5]C[5]C){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1
818	474	921	0:SP2_SP3_SP3	C[5]	C[5,5]	Se	3:4:2:	4:3:3:3:	3:3:	C[5]-3:C[5,5]-4:Se-2:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](C[5]C[6a]O[5])(C[5,5]C[5]3)(SeC[6a])	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]Se)(C[5]O[5]O)	Se(C[5]C[5,5]C[5])(C[6a]C[6a]2)	C[5](C[5]C[6a]O[5])(C[5,5]C[5]3)(SeC[6a]){2|H<1>,2|O<1>,4|C<3>}	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]Se)(C[5]O[5]O){3|C<3>}	Se(C[5]C[5,5]C[5])(C[6a]C[6a]2)	123.9540	0.000	1	123.9540	0.000	1	123.9540	0.000	1	123.9540	0.000	1	123.9540	0.000	1	125.0790	60.048	4
818	474	921	0:SP2_SP3_SP3	C[5]	C[5,6]	Se	4:3:2:	4:4:3:2:	3:3:	C[5,6]-4:C[5]-3:Se-2:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]Se)(SeC[6a])	C[5,6](C[6]C[6]HH)2(C[5]C[5]Se)(O[5]C[5])	Se(C[5]C[5,6]C[5])(C[6a]C[6a]2)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]Se)(SeC[6a]){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]Se)(O[5]C[5]){1|Se<2>,1|C<3>,1|C<4>,5|H<1>}	Se(C[5]C[5,6]C[5])(C[6a]C[6a]2)	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	125.0790	60.048	4
818	474	921	0:SP2_SP3_SP3	C[5]	C[5]	Se	4:3:2:	3:3:2:1:	3:3:	C[5]-4:C[5]-3:Se-2:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[6a]-3:C[5]-3:	C[5](C[5]C[6a]O[5]H)(C[5]C[5,6]Se)(SeC[6a])	C[5](C[6a]C[6a]2)(C[5]C[5]Se)(O[5]C[5,6])(H)	Se(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[6a]O[5]H)(C[5]C[5,6]Se)(SeC[6a]){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]Se)(O[5]C[5,6])(H){1|Se<2>,2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a]2)(C[5]C[5]2)	123.0230	0.000	1	123.0230	0.000	1	123.0230	0.000	1	123.0230	0.000	1	129.4505	82.626	2	125.0790	60.048	4
818	474	921	0:SP2_SP3_SP3	C[5]	C[5]	Se	4:3:2:	3:3:4:4:	3:3:	C[5]-4:N[5]-3:Se-2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a])	C[5](C[5]N[5]Se)(N[5]C[5]C)(CH3)2	Se(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a]){3|C<4>}	C[5](C[5]N[5]Se)(N[5]C[5]C)(CH3)2{1|O<1>,2|C<4>}	Se(C[5]C[5]N[5])(C[6a]C[6a]2)	135.8780	0.000	1	135.8780	0.000	1	135.8780	0.000	1	135.8780	0.000	1	129.4505	82.626	2	125.0790	60.048	4
818	474	924	0:SP2_SP-NON_SP3	C[5,6]	C[5,5,6]	Br	4:3:1:	4:3:2:1:	3:	C[5,5,6]-4:C[5,6]-3:Br-1:	C[5,6]-4:C[5,6]-3:O[5,5]-2:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]H)(Br)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]Br)(O[5,5]C[5,5,6])(H)	Br(C[5,6]C[5,5,6]C[5,6])	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]H)(Br){2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]Br)(O[5,5]C[5,5,6])(H){1|C<4>,3|H<1>}	Br(C[5,6]C[5,5,6]C[5,6])	123.4795	0.612	2	123.4795	0.374	2	123.4795	0.374	2	123.4795	0.374	2	124.0410	1.133	3	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5,6]	C[5,5,6]	Br	4:3:1:	4:4:3:1:	3:	C[5,5,6]-4:C[5,6]-3:Br-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]Br)(Br)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]Br)(H)	Br(C[5,6]C[5,5,6]C[5,6])	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]Br)(Br){1|Br<1>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]Br)(H){2|Br<1>,2|H<1>}	Br(C[5,6]C[5,5,6]C[5,6])	125.1640	0.000	1	125.1640	0.000	1	125.1640	0.000	1	125.1640	0.000	1	124.0410	1.133	3	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,5]	Br	4:3:1:	3:3:3:1:	3:	C[5,5]-4:C[5]-3:Br-1:	N[3x5]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H)	Br(C[5]C[5,5]C[5])	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(Br){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	Br(C[5]C[5,5]C[5])	120.4670	0.000	1	120.4670	0.000	1	120.4670	0.000	1	120.4670	0.000	1	120.9810	1.201	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,5]	Br	4:3:1:	3:3:3:2:	3:	C[5,5]-4:C[5]-3:Br-1:	N[3x5]-3:C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH)	Br(C[5]C[5,5]C[5])	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH){2|C<4>,4|H<1>}	Br(C[5]C[5,5]C[5])	120.6142	0.652	4	120.6142	0.425	4	120.6142	0.425	4	120.6142	0.425	4	120.9810	1.201	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,5]	Br	4:3:1:	3:4:3:2:	3:	C[5,5]-4:C[5]-3:Br-1:	N[3x5]-3:C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH)	Br(C[5]C[5,5]C[5])	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br){2|Br<1>,1|H<1>,3|C<4>}	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH){2|C<4>,5|H<1>}	Br(C[5]C[5,5]C[5])	122.9620	0.000	1	122.9620	0.000	1	122.9620	0.000	1	122.9620	0.000	1	120.9810	1.201	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6,6]	Br	4:2:1:	4:4:3:1:	3:	C[5,6,6]-4:N[5]-2:Br-1:	C[5,4x6]-4:C[5,6,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,4x6]C[5,6,6]H)(N[5]O[5])(Br)	C[5,6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[5,6,6]C[3x6]O[5]H)(C[5]N[5]Br)(H)	Br(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,4x6]C[5,6,6]H)(N[5]O[5])(Br){1|H<1>,2|C<4>,2|N<3>}	C[5,6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[5,6,6]C[3x6]O[5]H)(C[5]N[5]Br)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	Br(C[5]C[5,6,6]N[5])	124.3300	0.000	1	124.3300	0.000	1	124.3300	0.000	1	124.3300	0.000	1	124.3300	0.000	1	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Br	4:2:1:	4:4:3:1:	3:	C[5,6]-4:N[5]-2:Br-1:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]O[5])(Br)	C[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]N[5]Br)(H)	Br(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]O[5])(Br){1|N<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]N[5]Br)(H){1|C<3>,2|C<4>,4|H<1>}	Br(C[5]C[5,6]N[5])	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	123.1962	2.718	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Br	4:3:1:	2:4:3:1:	3:	C[5,6]-4:C[5]-3:Br-1:	O[5,6]-2:C[6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(Br)	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]Br)(H)	Br(C[5]C[5,6]C[5])	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(Br){1|C<3>,1|C<4>,3|H<1>}	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]Br)(H){1|C<4>,1|O<1>,2|H<1>}	Br(C[5]C[5,6]C[5])	121.5550	0.000	1	121.5550	0.000	1	121.5550	0.000	1	121.5550	0.000	1	123.1962	2.718	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Br	4:3:1:	4:4:3:4:	3:	C[5,6]-4:C[5]-3:Br-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(Br)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Br)(CH3)	Br(C[5]C[5,6]C[5])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(Br){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Br)(CH3){1|C<3>,2|C<4>,5|H<1>}	Br(C[5]C[5,6]C[5])	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	123.2363	2.525	3	123.1962	2.718	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Br	4:3:1:	4:4:3:4:	3:	C[5,6]-4:C[5]-3:Br-1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(Br)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]Br)(CH3)	Br(C[5]C[5,6]C[5])	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(Br){3|H<1>,4|C<4>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]Br)(CH3){3|C<4>,8|H<1>}	Br(C[5]C[5,6]C[5])	124.1525	0.115	2	124.1525	0.013	2	124.1525	0.013	2	123.2363	2.525	3	123.1962	2.718	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5,6]	Br	4:3:1:	4:4:4:3:	3:	C[5,6]-4:C[5]-3:Br-1:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(Br)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]C[5]Br)	Br(C[5]C[5,6]C[5])	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(Br){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]C[5]Br){1|C<3>,1|C<4>,5|H<1>}	Br(C[5]C[5,6]C[5])	122.4260	0.000	1	122.4260	0.000	1	122.4260	0.000	1	122.4260	0.000	1	123.1962	2.718	6	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	3:4:1:	3:3:4:1:	3:	C[5]-3:C[5]-4:Br-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CH)(Br)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Br)(CF3)(H)	Br(C[5]C[5]2)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CH)(Br){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Br)(CF3)(H){1|H<1>,3|C<3>}	Br(C[5]C[5]2)	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	3:4:1:	4:3:1:1:	3:	C[5,5]-3:C[5]-4:Br-1:	C[5]-4:C[5]-3:Br-1:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]BrH)(Br)	C[5](C[5]C[5,5]BrH)(C[5]C[5,5]Br)(Br)(H)	Br(C[5]C[5,5]C[5])	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]BrH)(Br){2|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]BrH)(C[5]C[5,5]Br)(Br)(H){1|C<3>,1|C<4>}	Br(C[5]C[5,5]C[5])	123.0180	0.000	1	123.0180	0.000	1	123.0180	0.000	1	123.0180	0.000	1	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:2:1:	3:4:3:1:	3:	C[5]-4:N[5]-2:Br-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(Br)	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(C[5]N[5]Br)(H)	Br(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(Br){1|N<3>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(C[5]N[5]Br)(H){2|C<3>,2|H<1>}	Br(C[5]C[5]N[5])	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:2:1:	4:3:1:1:	3:	C[5]-4:N[5]-2:Br-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5])(Br)	C[5](C[5]N[5]CH)(C[5]N[5]Br)(H)2	Br(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5])(Br){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(C[5]N[5]Br)(H)2{1|C<3>}	Br(C[5]C[5]N[5])	123.5120	0.256	2	123.5120	0.066	2	123.5120	0.066	2	123.5120	0.066	2	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:2:1:	4:3:3:1:	3:	C[5]-4:N[5]-2:Br-1:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(Br)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H)	Br(C[5]C[5]N[5])	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(Br){5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	Br(C[5]C[5]N[5])	122.1020	0.000	1	122.8780	0.593	3	122.8780	0.593	3	122.6082	1.106	5	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:2:1:	4:3:3:1:	3:	C[5]-4:N[5]-2:Br-1:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(Br)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H)	Br(C[5]C[5]N[5])	C[5](C[5]C[5,5]C[6a]H)(N[5]N[5])(Br){5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H){1|N<2>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	Br(C[5]C[5]N[5])	123.2660	0.532	2	122.8780	0.593	3	122.8780	0.593	3	122.6082	1.106	5	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:2:1:	4:3:3:1:	3:	C[5]-4:N[5]-2:Br-1:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5])(Br)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H)	Br(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5])(Br){5|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]N[5]Br)(H){2|H<1>,2|N<3>,2|O<1>,3|C<3>}	Br(C[5]C[5]N[5])	122.2035	1.641	2	122.2035	2.694	2	122.2035	2.694	2	122.6082	1.106	5	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:2:4:1:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:	C[5](C[5]O[5]CH)(C[5]C[5]H)(Br)	C[5](C[5]C[5]Br)(O[5]C[5])(CC[6]HO)(H)	Br(C[5]C[5]2)	C[5](C[5]O[5]CH)(C[5]C[5]H)(Br){1|O<1>}	C[5](C[5]C[5]Br)(O[5]C[5])(CC[6]HO)(H){1|H<1>,1|O<1>}	Br(C[5]C[5]2)	119.8800	0.000	1	119.8800	0.000	1	119.8800	0.000	1	121.7550	7.031	2	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:2:4:1:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-3:O[5]-2:S-4:H-1:	C[5]-3:	C[5](C[5]O[5]HS)(C[5]C[5]Br)(Br)	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H)	Br(C[5]C[5]2)	C[5](C[5]O[5]HS)(C[5]C[5]Br)(Br){1|O<1>}	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H){1|Br<1>,1|O<1>}	Br(C[5]C[5]2)	123.6300	0.000	1	123.6300	0.000	1	123.6300	0.000	1	121.7550	7.031	2	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:1:1:	3:	C[5]-4:C[5]-3:Br-1:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(Br)	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]Br)(H)2	Br(C[5]C[5]2)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(Br){2|C<3>}	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]Br)(H)2{1|C<4>,1|H<1>,2|C<3>}	Br(C[5]C[5]2)	121.1150	0.000	1	121.1150	0.000	1	121.1150	0.000	1	121.3743	4.872	4	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:1:1:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-3:C[5]-3:Br-1:Br-1:	C[5]-3:	C[5](C[5]C[5]Br2)(C[5]C[5]Br)(Br)	C[5](C[5]C[5]Br)2(Br)2	Br(C[5]C[5]2)	C[5](C[5]C[5]Br2)(C[5]C[5]Br)(Br){2|Br<1>}	C[5](C[5]C[5]Br)2(Br)2{2|Br<1>}	Br(C[5]C[5]2)	122.9105	1.384	2	122.9105	1.915	2	122.9105	1.915	2	121.3743	4.872	4	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:1:1:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(C[5]C[5]I)(Br)	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2	Br(C[5]C[5]2)	C[5](C[5]N[5]HH)(C[5]C[5]I)(Br){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>,1|I<1>}	Br(C[5]C[5]2)	118.5610	0.000	1	118.5610	0.000	1	118.5610	0.000	1	121.3743	4.872	4	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:3:2:	3:	C[5]-4:C[5]-3:Br-1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-3:	C[5](C[5]C[6a]N[5]O)(C[5]C[5]C)(Br)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC)	Br(C[5]C[5]2)	C[5](C[5]C[6a]N[5]O)(C[5]C[5]C)(Br){1|O<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	Br(C[5]C[5]2)	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	121.1468	4.078	6	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:3:2:	3:	C[5]-4:C[5]-3:Br-1:	C[6a]-3:C[6a]-3:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[5]C[6a]2O[5])(C[5]C[5,5]H)(Br)	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]C[5,5])	Br(C[5]C[5]2)	C[5](C[5]C[6a]2O[5])(C[5]C[5,5]H)(Br){1|O<2>,5|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]C[5,5]){1|Cl<1>,1|O<2>,4|H<1>,5|C<3>}	Br(C[5]C[5]2)	122.1655	0.545	2	122.1655	0.297	2	121.8118	1.781	5	121.1468	4.078	6	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:3:2:	3:	C[5]-4:C[5]-3:Br-1:	C[6a]-3:C[6a]-3:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[5]C[6a]2O[5])(C[5]C[5]Br)(Br)	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]C[5])	Br(C[5]C[5]2)	C[5](C[5]C[6a]2O[5])(C[5]C[5]Br)(Br){6|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]C[5]){1|Br<1>,4|H<1>,6|C<3>}	Br(C[5]C[5]2)	122.5480	0.860	2	122.5480	0.739	2	121.8118	1.781	5	121.1468	4.078	6	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:3:2:	3:	C[5]-4:C[5]-3:Br-1:	C[6a]-3:C[6a]-3:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[5]C[6a]2O[5])(C[5]C[5]P[5])(Br)	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]P[5])	Br(C[5]C[5]2)	C[5](C[5]C[6a]2O[5])(C[5]C[5]P[5])(Br){1|O<1>,1|O<2>,1|P<4>,5|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]Br)(O[5]P[5]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	Br(C[5]C[5]2)	119.6320	0.000	1	119.6320	0.000	1	121.8118	1.781	5	121.1468	4.078	6	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	3:3:4:4:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(C[5]C[5]H)(Br)	C[5](C[5]C[5]Br)(C[5]C[5]H)(CH3)2	Br(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]C[5]H)(Br){1|C<3>,1|H<1>}	C[5](C[5]C[5]Br)(C[5]C[5]H)(CH3)2{1|C<3>,1|H<1>}	Br(C[5]C[5]2)	121.7650	0.000	1	121.7650	0.000	1	121.7650	0.000	1	121.7650	0.000	1	122.0239	2.838	24	122.2522	3.009	40
818	474	924	0:SP2_SP-NON_SP3	C[5]	C[5]	Br	4:3:1:	4:3:2:1:	3:	C[5]-4:C[5]-3:Br-1:	C[6]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:	C[5](C[5]C[6]O[5]H)(C[5]C[5]H)(Br)	C[5](C[6]C[6]2O)(C[5]C[5]Br)(O[5]C[5])(H)	Br(C[5]C[5]2)	C[5](C[5]C[6]O[5]H)(C[5]C[5]H)(Br){1|O<1>,1|O<2>,2|C<4>}	C[5](C[6]C[6]2O)(C[5]C[5]Br)(O[5]C[5])(H){1|O<1>,3|C<4>,4|H<1>}	Br(C[5]C[5]2)	123.8410	0.000	1	123.8410	0.000	1	123.8410	0.000	1	123.8410	0.000	1	122.0239	2.838	24	122.2522	3.009	40
818	474	927	0:SP2_SP2_SP3	C[5]	C[5,5,6]	B[6a]	4:3:3:	4:4:3:1:	3:3:3:	C[5,5,6]-4:C[5]-3:B[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:N[6a]-3:N[6a]-3:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[6a]C[5])(B[6a]N[6a]2)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]B[6a]C[5])(H)	B[6a](C[5]C[5,5,6]C[5])(N[6a]C[6a,6a]H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[6a]C[5])(B[6a]N[6a]2){1|O<1>,2|C<4>,4|H<1>,5|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]B[6a]C[5])(H){1|O<1>,2|C<3>,2|N<3>,4|H<1>}	B[6a](C[5]C[5,5,6]C[5])(N[6a]C[6a,6a]H)2{1|H<1>,2|C<4>,5|C<3>}	119.9220	2.481	2	119.9220	6.153	2	119.9220	6.153	2	119.9220	6.153	2	119.9220	6.153	2	119.9220	6.153	2
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[3x5,3x6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[4,5,5,6]-4:C[3x5,3x6]-4:C-3:	C[4,5,5,3x6]-4:C[3x5,3x6]-4:C[5,5]-3:H-1:	C[5,5]-3:Br-1:Br-1:	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2)	C[3x5,3x6](C[4,5,5,3x6]C[4,4,5,6,6]C[4,5,5,6]H)(C[3x5,3x6]C[4,5,5,3x6]C[5,5]H)(C[5,5]C[4,5,5,6]C)(H)	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2){1|C<3>,2|C<4>,4|H<1>}	C[3x5,3x6](C[4,5,5,3x6]C[4,4,5,6,6]C[4,5,5,6]H)(C[3x5,3x6]C[4,5,5,3x6]C[5,5]H)(C[5,5]C[4,5,5,6]C)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	129.3230	0.000	1	129.3230	0.000	1	129.3230	0.000	1	129.3230	0.000	1	129.3230	0.000	1	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[3x5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[3x5,6]-4:C[3x5,6]-4:C-3:	C[5,5,6]-3:C[5,6]-4:C[5,5]-3:C[5]-4:	C[5,5]-3:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH)	C[3x5,6](C[5,5,6]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(C[5,5]C[3x5,6]C)(C[5]C[5]HH)	C(C[5,5]C[3x5,6]2)(H)2	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH){1|S<4>,4|C<4>,6|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(C[5,5]C[3x5,6]C)(C[5]C[5]HH){1|C<4>,1|N<3>,6|H<1>}	C(C[5,5]C[3x5,6]2)(H)2	133.4460	0.000	1	133.4460	0.000	1	133.4460	0.000	1	133.4460	0.000	1	132.5210	1.711	2	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[3x5,6]	C	4:4:3:	4:3:3:3:	3:1:1:	C[3x5,6]-4:C[3x5,6]-4:C-3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:N[5]-3:	C[5,5]-3:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S)	C(C[5,5]C[3x5,6]2)(H)2	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH){1|S<4>,4|C<4>,6|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S){2|C<4>,6|H<1>}	C(C[5,5]C[3x5,6]2)(H)2	131.5960	0.000	1	131.5960	0.000	1	131.5960	0.000	1	131.5960	0.000	1	132.5210	1.711	2	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:3:3:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5]-3:C[5,6]-3:C[5,6]-3:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[5,5,6]C[5,6]2H)2(CCC)	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H)	C(C[5,5]C[5,5,6]2)(CH3)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCC){4|C<3>}	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H){1|H<1>,2|C<3>}	C(C[5,5]C[5,5,6]2)(CH3)2	132.8240	0.699	3	132.8240	0.488	3	132.8240	0.488	3	132.7938	0.482	9	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:3:3:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5]-3:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[5,5,6]C[5,6,6a]2H)2(CCC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(CH3)2	C[5,5](C[5,5,6]C[5,6,6a]2H)2(CCC){4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]C)(H){3|H<1>,4|C<3>}	C(C[5,5]C[5,5,6]2)(CH3)2	132.4955	1.476	2	132.4955	2.178	2	132.4955	2.178	2	132.7938	0.482	9	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:3:3:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:C[5,5]-3:C[5,6]-3:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[5,5,6]C[5,6]2H)2(CCC)	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2)(CH3)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCC){2|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]H)(H){2|H<1>,3|C<3>}	C(C[5,5]C[5,5,6]2)(CH3)2	132.9203	0.390	4	132.9203	0.152	4	132.9203	0.152	4	132.7938	0.482	9	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:3:3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[4,5,6]-4:C[5,5]-3:H-1:	C[5,5]-3:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]H)2(CC[6a]2)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[4,5,6]C[4,5,6]O[4]H)(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	C[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]H)2(CC[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[4,5,6]C[4,5,6]O[4]H)(C[5,5]C[5,5,6]C)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	128.7020	0.000	1	128.7020	0.000	1	128.7020	0.000	1	128.7020	0.000	1	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[5,6,6]-4:C[5,5]-3:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2(CCC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(CH3)2	C[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2(CCC){2|H<1>,4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(C[5,5]C[5,5,6]C)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5,6]2)(CH3)2	131.9155	0.483	8	131.9155	0.233	8	131.9155	0.233	8	131.9155	0.233	8	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-3:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]2)	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]2){8|H<1>}	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	131.7195	0.445	2	131.7195	0.198	2	131.7195	0.198	2	131.7195	0.198	2	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:2:2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[5,5]-3:H-1:	C[5,5]-3:C-2:C-2:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(CN)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC){1|H<1>,5|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(H){1|H<1>,7|C<3>}	C(C[5,5]C[5,5,6]2)(CN)2	130.7430	0.000	1	130.7430	0.000	1	131.0025	0.135	2	131.0025	0.135	2	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:2:2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[5,5]-3:H-1:	C[5,5]-3:C-2:C-2:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC)	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]C[5])(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(CN)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCC){1|H<1>,5|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]C[5])(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]C)(H){2|H<1>,8|C<3>}	C(C[5,5]C[5,5,6]2)(CN)2	131.2620	0.000	1	131.2620	0.000	1	131.0025	0.135	2	131.0025	0.135	2	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:3:3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[4,5,6]-4:C[5,6,6a]-3:C[5,5]-3:H-1:	C[5,5]-3:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]H)2(CC[6a]2)	C[5,5,6](C[4,5,6]C[4,5,6]C[4,5]H)(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]C)(H)	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	C[5,5](C[5,5,6]C[5,6,6a]C[4,5,6]H)2(CC[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,5,6](C[4,5,6]C[4,5,6]C[4,5]H)(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]C)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]2)2	134.2180	0.000	1	134.2180	0.000	1	134.2180	0.000	1	132.3500	8.454	3	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:3:3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:H-1:	C[5,5]-3:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]2)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)(H)	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)(H){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	133.8320	0.000	1	133.8320	0.000	1	131.4160	11.674	2	132.3500	8.454	3	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:3:3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:H-1:	C[5,5]-3:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]2)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]2){1|C<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2)(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	129.0000	0.000	1	129.0000	0.000	1	131.4160	11.674	2	132.3500	8.454	3	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,5]	C[5,5,6]	C	4:4:3:	4:3:4:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6,6]-4:C[5,5]-3:C[5,6]-4:H-1:	C[5,5]-3:C-4:C-4:	C[5,5](C[5,5,6]C[3x5,6,6]C[5,6]H)2(CCC)	C[5,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2)(CH3)2	C[5,5](C[5,5,6]C[3x5,6,6]C[5,6]H)2(CCC){2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]2)(CH3)2	130.4285	0.210	2	130.4285	0.044	2	130.4285	0.044	2	130.4285	0.044	2	131.9452	1.798	27	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[3x5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3x5,6]-4:C[5,6]-4:C-3:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C[6]H)(CHH)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]H)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[3x5,6]C[5,6])(H)2	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C[6]H)(CHH){1|Ru<11>,3|H<1>,5|C<4>}	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]H)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]C[5,6]C)(H){1|C<4>,6|H<1>}	C(C[5,6]C[3x5,6]C[5,6])(H)2	126.8190	0.000	1	126.8190	0.000	1	126.8190	0.000	1	126.8190	0.000	1	126.8190	0.000	1	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6,6]	C	4:3:3:	4:2:3:4:	3:2:1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C[5,5,3x6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO)	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]N[6]HH)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO){1|N<3>,2|C<4>,4|H<1>}	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]N[6]HH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	123.3110	0.000	1	123.3110	0.000	1	123.3110	0.000	1	123.3110	0.000	1	126.9595	18.681	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6,6]	C	4:3:3:	4:4:2:3:	3:2:1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C[5,5,3x6]-4:C[6,6]-4:O[5,5]-2:C[5,6]-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(C[6,6]N[6,6]C[6]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO){1|N<3>,3|C<4>,3|H<1>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2H)(C[6,6]N[6,6]C[6]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	124.0340	0.000	1	124.0340	0.000	1	124.0340	0.000	1	124.0340	0.000	1	126.9595	18.681	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6,6]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[3x6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[3x6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,5,6,6](C[5,5,6]C[5]2O[6])(C[3x6]C[6,6]2C)(C[5,6]C[5,6]C)(C[5]O[5]O)	C(C[5,6]C[5,5,6,6]C[5,6])(H)2	C[5,6](C[5,5,6,6]C[5,5,6]C[3x6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,5,6,6](C[5,5,6]C[5]2O[6])(C[3x6]C[6,6]2C)(C[5,6]C[5,6]C)(C[5]O[5]O){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5,6,6]C[5,6])(H)2	127.7400	0.000	1	127.7400	0.000	1	127.7400	0.000	1	127.7400	0.000	1	126.9595	18.681	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6,6]	C	4:4:3:	4:4:3:3:	3:4:1:	C[5,5,6,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:C-4:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH)	C[5,5,6,6](C[5,5,6]N[5,5,6]C[6]H)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(C[6]C[5a,6]C)	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH){2|C<3>,2|C<4>,3|H<1>}	C[5,5,6,6](C[5,5,6]N[5,5,6]C[6]H)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(C[6]C[5a,6]C){1|C<3>,1|N<3>,6|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	132.7530	0.000	1	132.7530	0.000	1	132.7530	0.000	1	132.7530	0.000	1	126.9595	18.681	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:2:3:	4:2:3:4:	3:1:1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(O[5,6]C[5,5,6])(CHH)	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]C)(CHHN)	C(C[5,6]C[5,5,6]O[5,6])(H)2	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(O[5,6]C[5,5,6])(CHH){1|H<1>,1|N<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]C)(CHHN){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]O[5,6])(H)2	131.1438	0.280	4	131.1438	0.079	4	131.1438	0.079	4	131.1438	0.079	4	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	124.3843	0.949	3	124.3843	0.900	3	124.3843	0.900	3	124.3843	0.900	3	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:3:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|O<2>,2|C<3>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO){1|C<3>,1|C<4>,1|O<2>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	122.5730	0.000	1	122.5730	0.000	1	122.0830	0.480	2	122.0830	0.480	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:3:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO){1|O<2>,2|C<4>,3|C<3>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO){1|C<3>,1|C<4>,1|O<2>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	121.5930	0.000	1	121.5930	0.000	1	122.0830	0.480	2	122.0830	0.480	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[5,6]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CH3){1|C<3>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(O)2	122.0310	0.000	1	122.0310	0.000	1	122.0310	0.000	1	122.0310	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:4:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CH3){1|C<3>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	128.7260	0.000	1	128.7260	0.000	1	126.5480	9.487	2	126.5480	9.487	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:4:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CHHN)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CHHN){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	124.3700	0.000	1	124.3700	0.000	1	126.5480	9.487	2	126.5480	9.487	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:4:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[5,6]-3:C[5]-3:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	2:3:3:4:	3:4:1:	C[5,5,6]-4:C[5,6]-3:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[5,6]-3:C[6]-4:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:2:3:2:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:O[5,5]-2:C[5,6]-3:O-2:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6]C[5,6]C[3])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(OC)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	C[5,5,6](C[5,6]C[5,6]C[3])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(OC){2|C<4>,4|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	125.7390	0.000	1	125.7390	0.000	1	125.7390	0.000	1	125.7390	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:2:3:3:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO){5|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	124.1955	1.794	2	124.1955	3.218	2	124.1955	3.218	2	124.1955	3.218	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:2:3:4:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	127.3000	0.000	1	127.3000	0.000	1	124.2230	18.936	2	124.2230	18.936	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:2:3:4:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHN)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHHN){1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	121.1460	0.000	1	121.1460	0.000	1	124.2230	18.936	2	124.2230	18.936	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:2:3:4:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:N[5]-3:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	121.7960	0.000	1	121.7960	0.000	1	121.7960	0.000	1	121.7960	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|H<1>,3|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(H){2|H<1>,5|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	122.7320	0.117	2	122.7320	0.014	2	122.7320	0.014	2	122.7320	0.014	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-3:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:N-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H){1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	120.5297	0.339	3	120.5297	0.115	3	120.5746	3.898	5	120.5746	3.898	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-3:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:N-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	C[5,5,6](C[5,5]C[5,5,6]C)(C[5,6]C[5,6]C)2(H){1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	120.6420	3.917	2	120.6420	15.346	2	120.5746	3.898	5	120.5746	3.898	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[4,5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	125.2950	0.000	1	123.3527	11.376	3	123.3527	11.376	3	123.2058	5.735	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[4,5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	122.3815	4.134	2	123.3527	11.376	3	123.3527	11.376	3	123.2058	5.735	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO)	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]H)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO){1|H<1>,3|C<4>}	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]H)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]C)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	122.9855	0.153	2	122.9855	0.024	2	122.9855	0.024	2	123.2058	5.735	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:2:3:3:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[4,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO){1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	125.0530	0.000	1	125.0530	0.000	1	125.0530	0.000	1	125.0530	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:2:3:4:	3:4:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:C-4:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO)	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO){1|C<3>,1|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH){1|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	121.0050	0.313	2	121.0050	0.098	2	121.0050	0.098	2	121.0050	0.098	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:N-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	121.6915	2.487	2	121.6915	6.185	2	121.6915	6.185	2	121.6915	6.185	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:C-4:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO){1|B<6>,1|C<3>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|B<6>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	123.0500	0.000	1	123.0500	0.000	1	123.0500	0.000	1	123.0500	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:3:3:3:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C[6a]-3:	C[5,6]-3:C-3:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a])(CCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6])(CC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a])(CCH){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(C[6a]C[6a]2){1|O<1>,3|H<1>,6|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(CC[6a]H)(H)	125.1990	0.000	1	125.1990	0.000	1	125.1990	0.000	1	125.1990	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:3:3:4:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C[5,6]-3:C[5]-3:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	120.0540	0.000	1	120.0540	0.000	1	120.0540	0.000	1	120.0540	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]C)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	124.2680	0.000	1	124.2680	0.000	1	124.0075	0.136	2	124.0075	0.136	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO){2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(H){2|C<3>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	123.7470	0.000	1	123.7470	0.000	1	124.0075	0.136	2	124.0075	0.136	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C-3:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]H)(CCH)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]O)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCH)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]H)(CCH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]O)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CCH)(H)	128.3020	0.000	1	128.3020	0.000	1	128.3020	0.000	1	128.6938	9.457	17	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CC[6a]H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CC[6a]H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	129.0121	0.608	8	129.0121	0.369	8	129.0121	0.369	8	128.6938	9.457	17	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:N-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]Cu)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]Cu)(H)	129.4590	1.661	4	129.4590	2.757	4	130.6108	5.054	6	128.6938	9.457	17	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:N-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHN){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(H)	132.9145	1.039	2	132.9145	1.079	2	130.6108	5.054	6	128.6938	9.457	17	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:N[5]-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	121.8650	2.680	2	121.8650	7.182	2	121.8650	7.182	2	128.6938	9.457	17	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:2:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OCu)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OCu)	131.5685	0.059	2	131.5685	0.003	2	130.6350	3.524	7	130.6350	3.524	7	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:2:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	133.8120	0.000	1	133.8120	0.000	1	130.6350	3.524	7	130.6350	3.524	7	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:2:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OIr)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OIr)	128.3490	0.000	1	128.3490	0.000	1	130.6350	3.524	7	130.6350	3.524	7	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:2:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(ORu)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(ORu)	129.7157	0.879	3	129.7157	0.773	3	130.6350	3.524	7	130.6350	3.524	7	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	2:3:3:1:	3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](O[5,5]C[5,5,6,6])(C[5,6]C[5,6,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6,6])(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](O[5,5]C[5,5,6,6])(C[5,6]C[5,6,6]C)(C[5,6]C[5,6]H)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6])(H)2	127.6910	0.000	1	127.6910	0.000	1	127.6910	0.000	1	127.6910	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	2:3:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:N-3:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	2:3:3:1:	3:4:1:	C[5,5,6]-4:C[5,6]-4:C-3:	O[5,5]-2:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:C-4:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH){1|C<3>,2|H<1>}	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	127.6930	0.000	1	127.6930	0.000	1	127.6930	0.000	1	127.6930	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:1:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]C[5,5,6]2)(H)2	128.6610	0.000	1	128.6610	0.000	1	127.6415	2.079	2	127.6415	2.079	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:1:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]2)(H)2	126.6220	0.000	1	126.6220	0.000	1	127.6415	2.079	2	127.6415	2.079	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:1:	3:3:2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O)	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	126.6820	0.829	2	126.6820	0.687	2	126.6820	0.687	2	126.6820	0.687	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-3:C-4:C-4:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC)	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]2)(CH3)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]2)(CH3)2	128.1870	0.000	1	128.1870	0.000	1	128.1870	0.000	1	128.1870	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CHH)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CHH){5|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){4|H<1>,6|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.5180	0.000	1	128.5180	0.000	1	126.6608	1.587	4	126.6608	1.587	4	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C[6a]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]P[6])(CHH)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]P[6])(CHH){1|O<1>,2|O<2>,7|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[6a]C[6a]2){1|P<4>,3|H<1>,6|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	126.0417	0.284	3	126.0417	0.081	3	126.6608	1.587	4	126.6608	1.587	4	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:2:3:4:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:N[5]-3:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O){1|C<4>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	127.0550	0.000	1	127.0550	0.000	1	127.0550	0.000	1	127.0550	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:3:2:3:	3:4:1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[5,6,6a]-3:C[5,6]-3:O[5,5]-2:C[6a]-3:	C[5,6]-3:P-4:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP){2|C<4>,4|H<1>,5|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C)(O[5,5]C[5,5,6])(C[6a]C[6a]2){2|C<4>,3|H<1>,5|C<3>}	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	122.8110	0.000	1	122.8110	0.000	1	122.8110	0.000	1	122.8110	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:4:2:1:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6a]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[5,6]C[5,5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5,6a]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,5,6]2)(H)2	127.7990	0.000	1	127.7990	0.000	1	127.7990	0.000	1	127.7990	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.0300	0.000	2	128.9666	0.731	5	128.9666	0.731	5	128.9666	0.731	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|N<3>,2|C<4>,2|H<1>}	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	129.5910	0.000	3	128.9666	0.731	5	128.9666	0.731	5	128.9666	0.731	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:2:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(CHH)	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,1|O<2>,1|S<4>,2|F<1>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.2570	0.000	1	127.2570	0.000	1	127.2570	0.000	1	127.2570	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]HO)(CHH)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]HO)(CHH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]C)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.2080	0.000	1	128.2080	0.000	1	127.8440	0.413	3	127.8440	0.413	3	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHH){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.6620	0.792	2	127.6620	0.627	2	127.8440	0.413	3	127.8440	0.413	3	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-3:O-2:	C[5,6]-3:Cl-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH)	C[5,5,6](C[5,5]C[3x5,6]Cl2)(C[5,6]C[5,5,6]H)(C[5,6]C[5,6]C)(OC)	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH){2|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5,5,6](C[5,5]C[3x5,6]Cl2)(C[5,6]C[5,5,6]H)(C[5,6]C[5,6]C)(OC){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	123.4650	0.000	1	123.4650	0.000	1	123.4650	0.000	1	123.4650	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:4:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6]-4:C[5,6a]-3:C[5,6]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6a]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C)(CH3)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5,6a]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C)(CH3){1|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]2)(H)2	128.2540	0.000	1	128.2540	0.000	1	128.2540	0.000	1	128.2540	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:4:	3:3:2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:C[6a]-3:C[5]-4:	C[5,6]-3:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(C[5]N[5]HH)	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	129.1775	0.869	2	129.1775	0.755	2	129.1775	0.755	2	129.1775	0.755	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(H)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(H){1|C<3>,1|S<4>,4|H<1>}	C(C[5,6]C[5,5,6]2)(H)2	129.9070	0.000	1	129.9070	0.000	1	129.9070	0.000	1	129.9070	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:1:	3:4:4:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:C-4:C-4:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5,6]2)(CH3)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCC){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]C[5]HH)(H){3|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]2)(CH3)2	129.0760	0.000	1	129.0760	0.000	1	129.0760	0.000	1	129.0760	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:C[5]-4:C-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO)	C(C[5,6]C[5,5,6]2)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO){1|S<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]2)(H)2	128.3770	0.000	1	128.3770	0.000	1	128.3770	0.000	1	127.7942	0.202	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[6,6]-4:C[5,6]-3:C[5,5]-4:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){1|C<3>,1|H<1>,2|O<1>,3|C<4>,3|O<2>}	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.8900	0.000	1	127.6485	0.127	4	127.6485	0.127	4	127.7942	0.202	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[6,6]-4:C[5,6]-3:C[5,5]-4:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){1|C<3>,2|H<1>,2|O<1>,2|O<2>,3|C<4>}	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.0080	0.000	1	127.6485	0.127	4	127.6485	0.127	4	127.7942	0.202	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[6,6]-4:C[5,6]-3:C[5,5]-4:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.2660	0.000	1	127.6485	0.127	4	127.6485	0.127	4	127.7942	0.202	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[6,6]-4:C[5,6]-3:C[5,5]-4:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5,5]C[5]2O)(C[5]O[5]O){1|O<1>,4|H<1>,5|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.4300	0.000	1	127.6485	0.127	4	127.6485	0.127	4	127.7942	0.202	5	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:Br-1:Br-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2)	C[5,5,6](C[5,5]C[5,5,6]Br2)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(Br)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2){2|Br<1>,1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]Br2)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(Br)2	123.7350	0.000	1	123.7350	0.000	1	123.7350	0.000	1	123.7350	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:C[6a]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CC[6a]H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CC[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	129.9550	0.746	3	129.9550	0.557	3	129.9550	0.557	3	129.9550	0.557	3	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:O-2:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]CC)(CHH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(OH)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]CC)(CHH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(OH){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	126.0770	0.650	3	126.0770	0.422	3	126.0770	0.422	3	126.0770	0.422	3	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]H)(CHH)	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]H)(CHH){1|O<1>,1|O<2>,2|H<1>,7|C<4>}	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	129.3690	0.337	2	129.3690	0.113	2	129.3690	0.113	2	129.3690	0.113	2	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,5,6]	C	4:4:3:	5:2:3:3:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[3,5,6]-5:N[5,5]-2:C[5,6]-3:C-3:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)	C[5,5,6](C[3,5,6]C[5,6]H[3]2Re)(N[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHH)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO){1|Re<7>,2|C<4>,2|H<2>}	C[5,5,6](C[3,5,6]C[5,6]H[3]2Re)(N[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CHH){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	114.8970	0.000	1	114.8970	0.000	1	114.8970	0.000	1	114.8970	0.000	1	126.4159	13.222	111	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6,6]	C	4:4:3:	4:3:3:1:	3:3:3:	C[3,5,6]-4:C[5,6,6]-4:C-3:	C[5,6]-4:C[5,6]-3:C[6,6]-3:H-1:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2)	C[5,6,6](C[5,6]C[3,5,6]C[5a]H)(C[5,6]C[3,5,6]C)(C[6,6]C[6,6]H)(H)	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2){3|C<3>,3|H<1>}	C[5,6,6](C[5,6]C[3,5,6]C[5a]H)(C[5,6]C[3,5,6]C)(C[6,6]C[6,6]H)(H){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|H<1>}	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	127.6740	0.000	1	127.6740	0.000	1	127.7655	0.017	2	127.7655	0.017	2	128.8920	2.654	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6,6]	C	4:4:3:	4:3:3:1:	3:3:3:	C[3,5,6]-4:C[5,6,6]-4:C-3:	C[5,6]-4:C[5,6]-3:C[6,6]-3:H-1:	C[5,6]-3:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2)	C[5,6,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5,6]C)(C[6,6]C[6,6]H)(H)	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]H)(CC[6a]2){3|C<3>,3|H<1>}	C[5,6,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5,6]C)(C[6,6]C[6,6]H)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[3,5,6]C[5,6,6])(C[6a]C[6a]2)2	127.8570	0.000	1	127.8570	0.000	1	127.7655	0.017	2	127.7655	0.017	2	128.8920	2.654	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-3:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH)	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(C[6]N[6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6])(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,6]O[5,5]H)(CHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6])(H)2	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	128.8920	2.654	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6,6]	C	4:4:3:	4:3:4:4:	3:4:1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[6]-4:C[6]-4:	C[5,6]-3:P-4:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP)	C[5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(C[6]C[6]HH)2	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6]2)(CHP){2|C<4>,4|H<1>,5|C<3>}	C[5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(C[6]C[6]HH)2{1|C<4>,4|H<1>,5|C<3>}	C(C[5,6]C[5,5,6]C[5,6,6])(PC[6a]2O)(H)	131.2160	0.000	1	131.2160	0.000	1	131.2160	0.000	1	131.2160	0.000	1	128.8920	2.654	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:3:3:	3:4:2:1:	3:2:1:	C[5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:C[6]-4:O[5]-2:H-1:	C[5,6]-3:S-2:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CHS)	C[5,6](C[5,6]C[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CHS){1|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,6]2)(SC)(H)	130.1960	0.000	1	130.1960	0.000	1	130.1960	0.000	1	130.1960	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,5,6,6]-4:C[5,6]-4:C-3:	N[5,5,6]-3:C[5,6]-3:H-1:H-1:	C[5,6]-3:C-4:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH)	C[5,6](N[5,5,6]C[5,5,6]C[5,6])(C[5,6]C[5,5,6,6]C)(H)2	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,5,6]C[5,5,6]C[5,6])(C[5,6]C[5,5,6,6]C)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	123.2290	0.000	1	123.2290	0.000	1	123.2290	0.000	1	123.2290	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[6a]-3:H-1:	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5,6]C[5]H)(CC[6a]H)	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]C)(C[5]C[6a]C[5])(H)	C(C[5,6]C[5,6]2)(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5,6]C[5]H)(CC[6a]H){2|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]C)(C[5]C[6a]C[5])(H){1|H<1>,2|C<4>,5|C<3>}	C(C[5,6]C[5,6]2)(C[6a]C[6a]2)(H)	129.3720	0.000	1	129.3720	0.000	1	129.3720	0.000	1	129.3720	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6,6a]-3:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:Br-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H)	C(C[5,6]C[5,6]2)(Br)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH){4|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2)(Br)(H)	130.9770	0.003	2	130.9770	0.000	2	130.9770	0.000	2	129.8880	2.413	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6,6a]-3:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:Cl-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H)	C(C[5,6]C[5,6]2)(Cl)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH){4|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2)(Cl)(H)	130.7685	0.575	2	130.7685	0.330	2	130.7685	0.330	2	129.8880	2.413	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6,6a]-3:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CHH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H)	C(C[5,6]C[5,6]2)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CHH){4|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2)(H)2	127.9185	0.234	2	127.9185	0.055	2	127.9185	0.055	2	129.8880	2.413	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:3:4:4:	3:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[5]-3:C[6]-4:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[3x6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,5,6,6]C)(C[5]C[5,5,6]O)(C[6]C[6,6]HH)(CH3)	C(C[5,6]C[5,5,6,6]C[5,6])(H)2	C[5,6](C[5,5,6,6]C[5,5,6]C[3x6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,6]C[5,5,6,6]C)(C[5]C[5,5,6]O)(C[6]C[6,6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6,6]C[5,6])(H)2	128.6470	0.000	1	128.6470	0.000	1	128.6470	0.000	1	128.6470	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:2:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:O[5]-2:H-1:	C[5,6]-3:S-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS)	C[5,6](C[5,6]C[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS){1|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,6]2)(SC)(H)	130.8900	0.000	1	130.8900	0.000	1	130.8900	0.000	1	130.8900	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-3:S-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS)	C[5,6](C[5,6]C[5,6]C)(C[5]O[5]HH)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS){1|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]C)(C[5]O[5]HH)(C[6]C[6]H)(H){1|C<4>,2|H<1>}	C(C[5,6]C[5,6]2)(SC)(H)	127.5380	0.000	1	127.5380	0.000	1	127.5380	0.000	1	127.5380	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:1:	3:4:4:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6]-3:C-4:C-4:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC)	C[5,6](C[5,6]C[5,6]C)(C[6]C[5,6]CC)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]2)(CH3)2	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C)(C[6]C[5,6]CC)(C[5]C[5]H)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,6]2)(CH3)2	129.3370	0.000	1	129.3370	0.000	1	129.3370	0.000	1	129.3370	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){1|C<3>,2|H<1>,2|O<1>,2|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3){1|O<2>,2|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.6020	0.000	1	127.9533	0.124	3	127.8782	0.105	4	127.8782	0.105	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.3070	0.000	1	127.9533	0.124	3	127.8782	0.105	4	127.8782	0.105	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){2|H<1>,2|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HH)(C[5]C[5,5]O)(CH3){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.9510	0.000	1	127.9533	0.124	3	127.8782	0.105	4	127.8782	0.105	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HO)(C[5]C[5,5]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]C)(CHH){1|C<3>,1|H<1>,2|O<1>,3|C<4>,3|O<2>}	C[5,6](C[5,6]C[5,5,6]C)(C[6]C[6,6]HO)(C[5]C[5,5]O)(CH3){1|O<2>,2|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.6530	0.000	1	127.6530	0.000	1	127.8782	0.105	4	127.8782	0.105	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	3:4:4:4:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[5,6]C[5,6]C)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,6]2)(H)2	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(CHH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]2)(H)2	128.1780	0.000	1	128.1780	0.000	1	128.1780	0.000	1	128.1780	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-3:Cl-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH)	C[5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5,6]C)(H)2	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH){2|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5,6]C)(H)2{2|Cl<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	129.3230	0.000	1	129.3230	0.000	1	129.3230	0.000	1	126.0992	3.559	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(H)2	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|N<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(H)2{1|Si<4>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	124.6120	0.000	3	124.6120	0.000	3	125.4544	1.331	5	126.0992	3.559	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]C)(H)2	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]C)(H)2{1|Si<4>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	126.7180	0.000	2	126.7180	0.000	2	125.4544	1.331	5	126.0992	3.559	6	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-3:N[5]-3:O-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(H)2	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O){1|C<4>,2|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(H)2{1|C<4>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	126.0340	0.000	1	126.0340	0.000	1	126.0340	0.000	1	126.0340	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6,6]-4:C[5,6]-3:O-2:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]HO)(CHH)	C[5,6](C[5,5,6,6]C[5,6,6]C[5,5]C[6])(C[5,6]C[5,5,6]C)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]HO)(CHH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,6](C[5,5,6,6]C[5,6,6]C[5,5]C[6])(C[5,6]C[5,5,6]C)(OC)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	126.5000	0.000	1	126.5000	0.000	1	126.5000	0.000	1	126.5000	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHH){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.6195	0.131	2	127.6195	0.017	2	127.4347	0.111	3	127.4347	0.111	3	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CHH)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]CH)(CHH){5|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H){5|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.0650	0.000	1	127.0650	0.000	1	127.4347	0.111	3	127.4347	0.111	3	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[5,6]-3:O-2:O-1:	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO){1|Re<7>,2|C<4>,2|H<2>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H){1|Re<7>,1|C<3>,1|C<5>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	113.8110	0.000	1	113.8110	0.000	1	113.8110	0.000	1	113.8110	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[6a]-3:H-1:	C[5,6]-3:C[6a]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CC[6a]H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CC[6a]H){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(H)	123.9380	0.934	3	123.9380	0.872	3	123.9380	0.872	3	123.9380	0.872	3	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:N-3:H-1:	C[5,6]-3:C-4:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HN)(CCH){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	129.0690	0.000	1	129.0690	0.000	1	129.0690	0.000	1	129.0690	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:1:	3:4:4:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C-4:C-4:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC)	C[5,6](C[5,6]C[5,6]2H)(C[5,6]C[5,6]C)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]2)(CH3)2	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CCC){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]2H)(C[5,6]C[5,6]C)(C[5]C[5]H)(H){1|B<4>,1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2)(CH3)2	128.2400	0.000	1	128.2400	0.000	1	128.2400	0.000	1	128.2400	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6,6]-4:C[5,6]-3:C[5]-3:C-3:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(CHH)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO)	C(C[5,6]C[5,6]2)(H)2	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(CHH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2)(H)2	127.0440	0.000	1	127.0440	0.000	1	127.0440	0.000	1	127.0440	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6]-4:C[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-3:C[6a]-3:H-1:	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5,6]C[5]H)(CC[6a]H)	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]H)	C(C[5,6]C[5,6]2)(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5,6]C[5]H)(CC[6a]H){2|H<1>,6|C<3>}	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]H){3|H<1>,7|C<3>}	C(C[5,6]C[5,6]2)(C[6a]C[6a]2)(H)	126.9440	0.000	1	126.9440	0.000	1	126.9440	0.000	1	126.9440	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:3:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C[6a]-3:P[6]-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]P[6])(CHH)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(P[6]O[6]2O)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]P[6])(CHH){1|O<1>,2|O<2>,7|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(C[6a]C[6a]2)(P[6]O[6]2O){2|C<4>,2|H<1>,7|C<3>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.8070	0.197	3	127.8070	0.039	3	127.8070	0.039	3	127.8070	0.039	3	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3x5,6]-4:C[5,6]-4:C-3:	C[3x5,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C[6]H)(CHH)	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C)(C[6]C[6]2Ru)(H)	C(C[5,6]C[3x5,6]C[5,6])(H)2	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C[6]H)(CHH){1|Ru<11>,3|H<1>,5|C<4>}	C[5,6](C[3x5,6]C[3,5,5,6]C[4x5]H)(C[5,6]C[3x5,6]C)(C[6]C[6]2Ru)(H){5|C<4>,5|H<1>}	C(C[5,6]C[3x5,6]C[5,6])(H)2	127.6500	0.000	1	127.6500	0.000	1	127.6500	0.000	1	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:S-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(CHH)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H){2|C<4>,2|F<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	128.1360	0.000	1	128.1360	0.000	1	128.1360	0.000	1	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,5,6]C)(C[6]C[6]HO)(H)	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]H)(CHH){1|O<1>,1|O<2>,2|H<1>,7|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,5,6]C)(C[6]C[6]HO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.8755	0.425	2	127.8755	0.181	2	127.8755	0.181	2	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:Br-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH)	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2)(Br)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH){4|C<3>,4|H<1>}	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2)(Br)(H)	125.1885	0.004	2	125.1885	0.000	2	125.1885	0.000	2	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:Cl-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH)	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2)(Cl)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH){4|C<3>,4|H<1>}	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2)(Cl)(H)	125.2295	0.736	2	125.2295	0.542	2	125.2295	0.542	2	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CHH)	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CHH){4|C<3>,4|H<1>}	C[5,6](C[6]C[6,6a]HH)(C[5,6]C[5,6]C)(C[5]C[5]HH)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2)(H)2	128.5470	0.518	2	128.5470	0.268	2	128.5470	0.268	2	126.9467	2.425	10	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C[5,6]-3:N-3:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHN){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	128.7070	0.000	1	128.7070	0.000	1	128.7070	0.000	1	128.7070	0.000	1	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,6]-3:Br-1:Br-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]C)(CH3)2	C(C[5,6]C[5,5,6]C[5,6])(Br)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2){2|Br<1>,1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]C)(CH3)2{2|Br<1>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(Br)2	128.7220	0.000	1	128.7220	0.000	1	128.7220	0.000	1	128.0588	0.276	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5,6]	C[5,6]	C	4:4:3:	4:3:4:4:	3:1:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,6]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]CC)(CHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CH3)2	C(C[5,6]C[5,5,6]C[5,6])(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]CC)(CHH){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CH3)2{1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(H)2	127.8377	0.347	3	127.8377	0.120	3	127.8377	0.120	3	128.0588	0.276	4	127.2802	7.086	55	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5,6]	C	4:3:3:	4:4:2:3:	3:4:2:	C[3x5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5,5]-4:O[5,6]-2:C[5]-3:	C[5]-3:C-4:O-2:	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO)	C[3x5,6](C[5,5,6]C[5]C[6]O[5])(C[5,5]C[5]2C)(O[5,6]C[5,6])(C[5]C[5]C)	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO){3|C<3>,3|C<4>}	C[3x5,6](C[5,5,6]C[5]C[6]O[5])(C[5,5]C[5]2C)(O[5,6]C[5,6])(C[5]C[5]C){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	132.2230	0.522	2	132.2230	0.272	2	132.2230	0.272	2	132.2230	0.272	2	129.8210	17.445	3	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5,6]	C	4:4:3:	4:4:4:3:	3:1:1:	C[3x5,6]-4:C[5]-4:C-3:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CHH)	C[3x5,6](C[3x5,6]C[5,5,6]C[5]O[5])(C[5,5,6]C[5,5]O[5,6]O)(C[5]C[5]HH)(C[5]C[5]C)	C(C[5]C[3x5,6]C[5])(H)2	C[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CHH){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[3x5,6](C[3x5,6]C[5,5,6]C[5]O[5])(C[5,5,6]C[5,5]O[5,6]O)(C[5]C[5]HH)(C[5]C[5]C){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[3x5,6]C[5])(H)2	125.0170	0.000	1	125.0170	0.000	1	125.0170	0.000	1	125.0170	0.000	1	129.8210	17.445	3	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[3x5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|C<3>}	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2{1|C<4>,1|N<3>,3|C<3>}	C(C[5]C[3x5]C[5])(OC)(O)	127.3940	0.000	1	126.0115	3.823	2	126.0115	3.823	2	126.0115	3.823	2	126.8250	2.440	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[3x5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|O<1>,1|O<2>,4|C<3>}	C[3x5](C[3x5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(C[5]C[5]C)2{1|C<4>,1|N<3>,3|C<3>}	C(C[5]C[3x5]C[5])(OC)(O)	124.6290	0.000	1	126.0115	3.823	2	126.0115	3.823	2	126.0115	3.823	2	126.8250	2.440	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5]	C	4:4:3:	4:4:4:3:	3:1:1:	C[3x5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[3x5](C[5,5]C[5]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C)	C(C[5]C[3x5]C[5])(H)2	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|N<3>,1|S<4>,3|C<4>,4|H<1>}	C[3x5](C[5,5]C[5]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C){2|S<4>,3|C<4>,5|H<1>}	C(C[5]C[3x5]C[5])(H)2	126.9870	0.000	1	126.9870	0.000	1	127.6385	0.849	2	127.6385	0.849	2	126.8250	2.440	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[3x5]	C	4:4:3:	4:4:4:3:	3:1:1:	C[3x5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[3x5](C[5,5]C[5]N[5]H)(C[5,5]C[5]2H)(C[5]O[5]HH)(C[5]C[5]C)	C(C[5]C[3x5]C[5])(H)2	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|O<2>,1|S<4>,3|C<4>,4|H<1>}	C[3x5](C[5,5]C[5]N[5]H)(C[5,5]C[5]2H)(C[5]O[5]HH)(C[5]C[5]C){1|S<4>,3|C<4>,5|H<1>}	C(C[5]C[3x5]C[5])(H)2	128.2900	0.000	1	128.2900	0.000	1	127.6385	0.849	2	127.6385	0.849	2	126.8250	2.440	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6,6]	C	4:3:3:	3:3:4:3:	3:2:1:	C[5,5,6,6]-4:C[5]-3:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO)	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,5,6,6]C[5,6,6a]2O[5])(C[5]C[5]C)	C(C[5]C[5,5,6,6]C[5])(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO){8|C<3>}	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,5,6,6]C[5,6,6a]2O[5])(C[5]C[5]C){9|C<3>}	C(C[5]C[5,5,6,6]C[5])(OC)(O)	120.4240	0.000	1	120.4240	0.000	1	120.4240	0.000	1	120.4240	0.000	1	129.4447	36.185	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6,6]	C	4:3:3:	4:2:4:3:	3:4:2:	C[5,5,6,6]-4:C[5]-3:C-3:	C[5,5,3x6]-4:O[6,6]-2:C[5]-4:C[5]-3:	C[5]-3:C-4:O-2:	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	C[5,5,6,6](C[5,5,3x6]C[5,6,6]C[6,6]O[5])(O[6,6]C[3x6])(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	C[5,5,6,6](C[5,5,3x6]C[5,6,6]C[6,6]O[5])(O[6,6]C[3x6])(C[5]C[5]CH)(C[5]C[5]C){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	132.3850	0.177	2	132.3850	0.031	2	132.4517	0.029	3	132.4517	0.029	3	129.4447	36.185	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6,6]	C	4:3:3:	4:2:4:3:	3:4:2:	C[5,5,6,6]-4:C[5]-3:C-3:	C[5,5,3x6]-4:O[6,6]-2:C[5]-4:C[5]-3:	C[5]-3:C-4:O-2:	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	C[5,5,6,6](C[5,5,3x6]C[5,6,6]C[6,6]O[5])(O[6,6]C[3x6])(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	C[5,5,6,6](C[5,5,3x6]C[5,6,6]C[6,6]O[5])(O[6,6]C[3x6])(C[5]C[5]CH)(C[5]C[5]C){1|O<1>,1|S<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	132.5850	0.000	1	132.5850	0.000	1	132.4517	0.029	3	132.4517	0.029	3	129.4447	36.185	4	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:3:1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5,6]C[5,5]H)(C[5]C[5,6a]C)(H)	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5,6]C[5,5]H)(C[5]C[5,6a]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(H)	124.9840	5.747	2	124.9840	33.032	2	123.8730	20.219	3	123.8730	20.219	3	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:3:1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H)	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]H){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(H)	121.6510	0.000	1	121.6510	0.000	1	123.8730	20.219	3	123.8730	20.219	3	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:3:3:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]2)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H)	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]2){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)2	124.0810	0.498	2	124.0810	0.248	2	124.0810	0.248	2	124.0810	0.248	2	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:3:4:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]C)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H)	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CC[6a]C){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(CH3)	123.9060	0.000	1	123.9060	0.000	1	123.9060	0.000	1	123.9060	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:2:3:	4:3:3:3:	3:4:3:	C[5,5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC)	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[5]N[5]C)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC){2|C<4>,5|C<3>}	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[5]N[5]C){1|H<1>,6|C<3>}	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:2:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:N[5]-2:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO)	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]C)(H)	C(C[5]C[5,5,6]N[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]C)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,5,6]N[5])(CH3)(O)	125.2240	0.000	1	125.2240	0.000	1	125.2240	0.000	1	125.2240	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	3:4:4:3:	3:4:1:	C[5,5,6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,5]-4:C[5,6]-4:C[5]-3:	C[5]-3:C-4:H-1:	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]N[5]O)(CCH)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5,6]C[6]N[5]H)(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(H)	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]N[5]O)(CCH){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5,6]C[6]N[5]H)(C[5]C[5]C){2|C<4>,2|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,5,6]C[5])(CH3)(H)	129.7580	0.000	1	129.7580	0.000	1	129.7580	0.000	1	129.7580	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:3:4:3:	3:1:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5,5]-3:C[6]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CHH)	C[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,5]C[5]2)(C[6]O[6]HH)(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(H)2	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CHH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,5]C[5]2)(C[6]O[6]HH)(C[5]C[5]C){1|O<1>,1|S<3>,2|C<3>,3|H<1>}	C(C[5]C[5,5,6]C[5])(H)2	129.4490	0.000	1	129.4490	0.000	1	129.4490	0.000	1	129.4490	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:2:	C[5,5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C-2:C-2:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCC)	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]C[5])(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(H)	C(C[5]C[5,5,6]C[5])(CN)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]C[5])(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(H){2|H<1>,6|C<3>}	C(C[5]C[5,5,6]C[5])(CN)2	123.3760	0.000	1	123.3760	0.000	1	123.3760	0.000	1	123.3760	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]O[5]O)(CC[6a]Cl)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(H)	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]O[5]O)(CC[6a]Cl){2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(H){1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(Cl)	127.7900	0.485	2	127.7900	0.235	2	127.7900	0.235	2	127.7900	0.235	2	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[3x5,6]-4:C[5,6]-4:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO)	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[5]C[5,6]C)(OH)	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO){1|C<3>,1|O<2>,6|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[5]C[5,6]C)(OH){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	121.8100	0.000	1	121.8100	0.000	1	121.8100	0.000	1	122.7300	1.693	2	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5,6]-4:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO)	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]C)(OH)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO){1|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]C)(OH){1|O<1>,2|C<4>,8|H<1>}	C(C[5]C[5,5,6]C[5])(CH3)(O)	123.6500	0.000	1	123.6500	0.000	1	123.6500	0.000	1	122.7300	1.693	2	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:3:3:	3:3:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](C[5,5,6]C[5,5,6]2C[6a])(C[5]C[6a]C[5])(CCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(CC[6a]H)(H)	C[5](C[5,5,6]C[5,5,6]2C[6a])(C[5]C[6a]C[5])(CCH){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C){2|H<1>,2|O<1>,6|C<3>}	C(C[5]C[5,5,6]C[5])(CC[6a]H)(H)	122.8880	0.000	1	122.8880	0.000	1	122.8880	0.000	1	122.8880	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:3:3:	4:4:4:3:	3:4:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-4:C[6]-4:C[5]-3:	C[5]-3:C-4:O-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO)	C[5,5,6](C[5,5,6]C[6,6]O[5]2)(C[5]C[5]HH)(C[6]O[6]HO)(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,3|H<1>,3|O<2>}	C[5,5,6](C[5,5,6]C[6,6]O[5]2)(C[5]C[5]HH)(C[6]O[6]HO)(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5])(CH3)(O)	120.1140	0.000	2	120.1140	0.000	2	120.1140	0.000	2	120.1140	0.000	2	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:4:3:	3:4:2:3:	3:3:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(C[5]C[5]HH)(CC[6a]H)	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]C)	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(C[5]C[5]HH)(CC[6a]H){1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]C){1|Cl<1>,1|C<4>,2|C<3>,7|H<1>}	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(H)	123.6920	0.000	1	123.6920	0.000	1	123.6920	0.000	1	123.6920	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5,6]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-4:C[5]-3:C[6]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CHH)	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]HH)(C[5]C[5]C)(C[6]O[6]O)	C(C[5]C[5,5,6]C[5])(H)2	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CHH){1|C<3>,1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]HH)(C[5]C[5]C)(C[6]O[6]O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5])(H)2	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	124.5254	8.989	20	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	3:3:3:3:	3:2:2:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5]-3:C-2:C-2:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C)	C(C[5]C[5,6a]C[5,5])(CN)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC){1|C<4>,1|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5])(CN)2	123.4695	0.240	2	123.4695	0.057	2	123.4695	0.057	2	123.4695	0.057	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:1:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C)(C[5]C[5]O)(H)	C(C[5]C[5,6a]C[5,5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CHH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C)(C[5]C[5]O)(H){3|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5,5])(H)2	126.2470	0.000	1	126.2470	0.000	1	126.2470	0.000	1	126.2470	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	4:3:3:3:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO)	C(C[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CC[6a]H){3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(H)	125.9470	0.000	1	125.9470	0.000	1	125.9470	0.000	1	126.4437	0.519	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	4:3:3:3:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CC[6a]H)	C[5,5](C[5]C[5,6a]HH)(C[5]C[6a]N[5])(C[5]C[5,6a]C)(C[5]N[5]O)	C(C[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CC[6a]H){1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]HH)(C[5]C[6a]N[5])(C[5]C[5,6a]C)(C[5]N[5]O){5|C<3>}	C(C[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(H)	126.1140	0.000	1	126.1140	0.000	1	126.1140	0.000	1	126.4437	0.519	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	4:3:3:3:	3:3:1:	C[5]-3:C[5,5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]N[5])(C[5,5]C[5]3)(CC[6a]H)	C[5,5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]N[5])(C[5,5]C[5]3)(CC[6a]H){1|H<1>,1|N<2>,1|O<1>,1|O<2>,4|C<3>}	C[5,5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]C)(C[5]O[5]O){5|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	127.2700	0.000	1	127.2700	0.000	1	127.2700	0.000	1	126.4437	0.519	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	3:4:3:	4:3:4:3:	3:1:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5]-4:C[5]-3:C[5]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CHH)	C[5,5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,6a]C[5,5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CHH){1|O<1>,2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5,5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5,5])(H)2	126.8740	0.147	2	126.8740	0.022	2	126.8740	0.022	2	126.8740	0.022	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	3:3:3:2:	3:3:1:	C[5,5]-4:O[5]-2:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[5]O[5]C)(O[5]C[5])	C(C[5]C[5,5]O[5])(CCO)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CCH){1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[5]O[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]O[5])(CCO)(H)	132.0490	0.000	1	132.0490	0.000	1	132.0490	0.000	1	129.2645	15.507	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	3:3:3:2:	3:3:1:	C[5,5]-4:O[5]-2:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5])	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]H){1|C<4>,1|O<2>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(H)	126.4800	0.000	1	126.4800	0.000	1	126.4800	0.000	1	129.2645	15.507	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5,5]-4:O[5]-2:C-3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H)	C(C[5]C[5,5]O[5])(CNO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H){1|O<1>,4|H<1>}	C(C[5]C[5,5]O[5])(CNO)(H)	132.1135	0.101	2	132.1135	0.010	2	132.3115	0.348	6	132.3115	0.348	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5,5]-4:O[5]-2:C-3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H)	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H){1|O<1>,4|H<1>}	C(C[5]C[5,5]O[5])(COO)(H)	132.4105	0.733	4	132.4105	0.538	4	132.3115	0.348	6	132.3115	0.348	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	3:4:3:3:	3:2:1:	C[5,5]-4:N[5]-2:C-3:	C[5]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]3)(N[5]N[5])(COO)	C[5,5](C[5]C[6a]N[5])(C[5]C[5]CC)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5]3)(N[5]N[5])(COO){1|C<4>,1|N<2>,1|O<1>,2|C<2>,2|C<3>}	C[5,5](C[5]C[6a]N[5])(C[5]C[5]CC)(C[5]N[5]C)(C[5]N[5]O){1|H<1>,4|C<3>}	C(C[5]C[5,5]N[5])(OC)(O)	127.6250	0.000	1	127.6250	0.000	1	127.6250	0.000	1	127.6250	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO)	C[5,5](C[5,5]C[5]N[5]H)(C[5]N[5]C)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]N[5]C)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5,5]N[5])(OC)(O)	127.0870	0.000	1	127.0870	0.000	1	127.0870	0.000	1	127.0870	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:3:3:2:	3:3:4:	C[5,5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5]-3:C[6a]-3:C-4:	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C)	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5])	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C){1|O<1>,2|C<3>,3|C<4>}	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,4|C<3>}	C(C[5]C[5,5]O[5])(C[6a]C[6a]2)(CCHH)	133.9400	0.000	1	133.9400	0.000	1	133.9400	0.000	1	133.9400	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:3:3:3:	3:2:1:	C[5,5]-4:N[5]-2:C-3:	C[5,6]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO)	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,5|C<3>}	C(C[5]C[5,5]N[5])(OC)(O)	121.8720	0.000	1	121.8720	0.000	1	121.8720	0.000	1	121.8720	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:4:3:1:	3:1:1:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]HH)(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(O)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO){1|C<4>,1|N<3>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]HH)(C[5]N[5]C)(H){1|C<3>,2|H<1>}	C(C[5]C[5,5]N[5])(O)2	129.0850	0.000	1	129.0850	0.000	1	129.0850	0.000	1	129.0850	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO)	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO){1|N<2>,2|C<3>,2|O<1>}	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H){1|N<3>,2|C<3>}	C(C[5]C[5,5]N[5])(OC)(O)	121.8590	0.000	1	121.8590	0.000	1	121.8590	0.000	1	121.8590	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:4:3:2:	3:3:1:	C[5,5]-4:O[5]-2:C-3:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,6]C[5]O[5])(O[5]C[5])(CCH)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]C)(O[5]C[5])	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]C[5,6]C[5]O[5])(O[5]C[5])(CCH){1|O<2>,2|H<1>,5|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]C)(O[5]C[5]){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]O[5])(COO)(H)	136.3330	0.423	2	136.3330	0.179	2	136.3330	0.179	2	136.3330	0.179	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:2:3:	4:4:3:2:	3:4:2:	C[5,5]-4:N[5]-2:C-3:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:Si-4:N-2:	C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CSiN)	C[5,5](C[5]C[5]HH)2(C[5]N[5]C)(O[5]C[5])	C(C[5]C[5,5]N[5])(SiC[6a]2C)(NN)	C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CSiN){1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]C)(O[5]C[5]){1|O<1>,4|H<1>}	C(C[5]C[5,5]N[5])(SiC[6a]2C)(NN)	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:2:	4:3:2:1:	3:3:3:	C[5,5]-4:C-3:N[5]-2:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5,5]C[5,5]O[5]H)(CC[5a]C[6a])(N[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]N[5]C)(O[5]N[5])(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]O[5]H)(CC[5a]C[6a])(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]C)(O[5]N[5])(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	122.3160	0.000	1	122.3160	0.000	1	122.3160	0.000	1	122.3160	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:2:	4:4:3:1:	3:3:3:	C[5,5]-4:C-3:N[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]C[6a])(N[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]N[5]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]C[6a])(N[5]C[5]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]N[5]C)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	127.7740	0.355	2	127.7740	0.126	2	127.7740	0.126	2	127.7740	0.126	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:2:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C)2	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){1|C<2>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C)2{1|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:2:4:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO){1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]CH)(C[5]C[5]C){2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	123.3590	0.000	1	123.3590	0.000	1	123.3590	0.000	1	123.3590	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:2:4:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:S[5]-2:C[5]-4:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C){1|N<2>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	128.2470	0.000	1	128.2470	0.000	1	128.2470	0.000	1	128.2470	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:2:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:O[5]-2:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO)	C[5,5](C[5]C[5]C)2(O[5]C[5])2	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO){1|N<2>,3|C<3>}	C[5,5](C[5]C[5]C)2(O[5]C[5])2{2|C<3>,2|N<2>}	C(C[5]C[5,5]C[5])(OC)(O)	121.2620	0.211	2	121.2620	0.044	2	121.2620	0.044	2	121.2620	0.044	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:2:3:	3:1:1:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,6a]-3:C[5]-3:O[5]-2:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C)(O[5]C[5,6a])(C[5]N[5]O)	C(C[5]C[5,6a]C[5,5])(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|N<3>,4|C<3>}	C(C[5]C[5,6a]C[5,5])(H)2	125.4560	0.000	1	125.4560	0.000	1	125.4560	0.000	1	125.4560	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.9430	0.000	1	121.2903	0.329	3	122.7704	5.169	5	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5])(OC)(O)	120.8690	0.000	1	121.2903	0.329	3	122.7704	5.169	5	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.0590	0.000	1	121.2903	0.329	3	122.7704	5.169	5	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO){1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	124.9905	1.894	2	124.9905	3.589	2	122.7704	5.169	5	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO){5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	122.5160	0.000	1	122.5160	0.000	1	123.4640	1.797	2	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO){5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	124.4120	0.000	1	124.4120	0.000	1	123.4640	1.797	2	122.9686	3.860	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:2:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H){1|N<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	130.6980	1.786	2	130.6980	3.190	2	130.6980	3.190	2	130.6980	3.190	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:1:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(N[5]N[5]C)(CHH)	C[5,5](C[5]C[6a]C[5])2(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]N[5])(H)2	C[5](C[5,5]C[5]3)(N[5]N[5]C)(CHH){1|O<1>,5|C<3>}	C[5,5](C[5]C[6a]C[5])2(C[5]N[5]C)(C[5]N[5]O){1|C<4>,7|C<3>}	C(C[5]C[5,5]N[5])(H)2	125.9105	0.479	2	125.9105	0.229	2	125.9105	0.229	2	125.9105	0.229	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)2(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)2(C[5]N[5]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	122.5790	0.000	1	122.5790	0.000	1	123.4940	1.674	2	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]I)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO){1|I<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]I){1|H<1>,2|I<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	124.4090	0.000	1	124.4090	0.000	1	123.4940	1.674	2	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|C<4>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.1105	1.015	2	121.1105	1.030	2	120.5270	1.536	3	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	119.3600	0.000	1	119.3600	0.000	1	120.5270	1.536	3	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){1|S<2>,2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	119.3660	0.000	1	120.1250	0.614	3	120.7534	1.246	5	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.0780	0.000	1	120.1250	0.614	3	120.7534	1.246	5	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){3|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.9310	0.000	1	120.1250	0.614	3	120.7534	1.246	5	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.6960	0.891	2	121.6960	0.794	2	120.7534	1.246	5	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO){1|S<4>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C){2|O<1>,4|C<3>,6|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.0520	0.000	1	121.0520	0.000	1	121.0520	0.000	1	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,7|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.0270	0.000	1	120.0270	0.000	1	122.9930	17.594	2	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	125.9590	0.000	1	125.9590	0.000	1	122.9930	17.594	2	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){2|C<4>,4|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|C<4>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.2110	0.000	1	120.2110	0.000	1	122.1035	8.310	4	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){1|N<2>,5|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.7390	0.000	1	120.7390	0.000	1	122.1035	8.310	4	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO){2|C<4>,4|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	126.3950	0.000	1	126.3950	0.000	1	122.1035	8.310	4	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO){2|N<2>,3|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.0690	0.000	1	121.0690	0.000	1	122.1035	8.310	4	121.6346	4.478	17	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)2(C[5]N[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)2(C[5]N[5]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	118.2370	0.000	1	118.2370	0.000	1	118.2370	0.000	1	116.8285	3.968	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O){1|O<2>,2|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O){2|O<1>,2|O<2>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	115.4200	0.000	1	115.4200	0.000	1	115.4200	0.000	1	116.8285	3.968	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	126.4680	0.000	1	125.8275	0.820	2	125.5627	0.621	3	125.5627	0.621	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){3|C<4>,5|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|C<4>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	125.1870	0.000	1	125.8275	0.820	2	125.5627	0.621	3	125.5627	0.621	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	125.0330	0.000	1	125.0330	0.000	1	125.5627	0.621	3	125.5627	0.621	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:3:4:	3:1:1:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]C[5,5])(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3){1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5])(H)2	126.7588	0.321	4	126.7588	0.103	4	126.7588	0.103	4	126.7588	0.103	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:4:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,3|C<4>,5|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C){4|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	129.5120	0.000	1	129.5120	0.000	1	128.3745	2.588	2	128.3745	2.588	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:3:4:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C){7|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	127.2370	0.000	1	127.2370	0.000	1	128.3745	2.588	2	128.3745	2.588	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CHH)	C[5,5](C[5,5]C[5]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5,5](C[5,5]C[5]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5])(H)2	130.9200	0.000	1	130.9200	0.000	1	130.9200	0.000	1	130.9200	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	122.8035	2.978	2	122.8035	8.866	2	122.8035	8.866	2	122.8223	7.543	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]C)(H){3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.0915	0.258	2	121.0915	0.067	2	121.2893	0.151	3	122.8223	7.543	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	C[5,5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.6850	0.000	1	121.6850	0.000	1	121.2893	0.151	3	122.8223	7.543	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO){4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]N[5]C)(H){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5,5]N[5])(OC)(O)	127.4590	0.000	1	127.4590	0.000	1	127.4590	0.000	1	122.8223	7.543	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CC[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	133.0310	0.000	1	133.0310	0.000	1	133.0310	0.000	1	126.8670	75.990	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H)(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H)(CC[6a]O){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H){3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	126.8670	75.990	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:1:	3:4:4:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CH3)2	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCC){1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H){2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(CH3)2	126.2640	0.000	1	126.2640	0.000	1	126.2640	0.000	1	126.2640	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:2:	3:2:1:	C[5,5]-4:C[5,6]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6]C)(OH)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO){1|O<2>,1|S<2>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6]C)(OH){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5,6])(OC)(O)	120.5490	0.000	1	120.5490	0.000	1	120.5490	0.000	1	120.7205	0.059	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	C[5,5](C[5]C[6a]C[5])(C[5]C[5]OO)(C[5]C[5]C)(O[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){3|C<3>,4|O<2>}	C[5,5](C[5]C[6a]C[5])(C[5]C[5]OO)(C[5]C[5]C)(O[5]C[5]){1|O<1>,2|O<2>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.8920	0.000	1	120.8920	0.000	1	120.8920	0.000	1	120.7205	0.059	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[3,5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]C)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]C)(C[5]C[5]C)(C[5]N[5]O){1|S<4>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	119.5225	0.052	2	118.5540	2.815	3	120.8508	15.446	5	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(C[5]N[5]O){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	116.6170	0.000	1	118.5540	2.815	3	120.8508	15.446	5	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.4160	0.000	1	121.4160	0.000	1	120.8508	15.446	5	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]C)(C[5]N[5]O){1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	127.1760	0.000	1	127.1760	0.000	1	120.8508	15.446	5	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	123.8620	0.000	1	123.2595	0.726	2	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	122.6570	0.000	1	123.2595	0.726	2	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.7840	0.000	1	120.7840	0.000	1	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	124.5120	1.100	2	122.9857	7.594	3	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]O){4|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	119.9330	0.000	1	122.9857	7.594	3	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]O[5]O){4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	119.9360	0.000	1	119.9360	0.000	1	122.3137	4.509	7	121.6171	8.022	13	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[6a]O[5])(CC[6a]O)	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[6a]O[5])(CC[6a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	122.9603	10.997	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	120.1900	0.000	1	120.1900	0.000	1	120.1900	0.000	1	122.9603	10.997	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC[6a]H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	127.5520	0.000	1	127.5520	0.000	1	127.5520	0.000	1	122.9603	10.997	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]C)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CC[6a]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]C){2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	120.9150	0.000	1	120.9150	0.000	1	120.9150	0.000	1	122.9603	10.997	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C-4:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(C[5]C[5]C)(C[5]N[5]O){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5])(CH3)(O)	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	119.3640	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	3:4:3:4:	3:3:3:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]C)(CC[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)2	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]C)(CC[6a]2){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH){1|H<1>,2|C<4>,4|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)2	127.6130	0.000	1	127.6130	0.000	1	127.6130	0.000	1	127.6130	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5])(COO)(H)	127.0800	0.000	1	127.0800	0.000	1	127.7974	0.247	5	127.7974	0.247	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5])(COO)(H)	127.8330	0.220	3	127.8330	0.048	3	127.7974	0.247	5	127.7974	0.247	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH){1|O<1>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H){1|O<1>,3|C<3>}	C(C[5]C[5,5]N[5])(COO)(H)	128.4080	0.000	1	128.4080	0.000	1	127.7974	0.247	5	127.7974	0.247	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:O[5]-2:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH)	C[5,5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5,5,6])(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CH3)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5,5,6])(C[5]C[5]C)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,5]C[5])(CH3)(H)	127.9160	0.441	2	127.9160	0.195	2	129.1678	2.227	4	129.1678	2.227	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:O[5]-2:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH)	C[5,5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CH3)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCH){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(C[5]C[5]C)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,5]C[5])(CH3)(H)	130.4195	0.467	2	130.4195	0.218	2	129.1678	2.227	4	129.1678	2.227	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:4:3:	C[5,5]-4:C[5,6]-3:C-3:	C[5,5,6,6]-4:O[5]-2:C[5]-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C[5,5](C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(C[5]C[5,6]C)(H)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[5,5](C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(C[5]C[5,6]C)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	121.8040	0.000	1	122.3603	0.319	3	122.3603	0.319	3	122.3603	0.319	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:4:3:	C[5,5]-4:C[5,6]-3:C-3:	C[5,5,6,6]-4:O[5]-2:C[5]-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C[5,5](C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(C[5]C[5,6]C)(H)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){2|C<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5,6,6]C[5,3x6]2H)(O[5]C[5,6,6])(C[5]C[5,6]C)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	122.6385	0.418	2	122.3603	0.319	3	122.3603	0.319	3	122.3603	0.319	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:2:1:	3:1:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]C)(O[5]C[5])(H)	C(C[5]C[5,5]N[5])(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]C)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5,5]N[5])(H)2	125.7550	0.000	1	125.7550	0.000	1	125.7550	0.000	1	125.7550	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:2:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:N-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CHN)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5,5]C[5])(NN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CHN){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5])(NN)(H)	120.7540	0.000	1	120.7540	0.000	1	120.7540	0.000	1	120.7540	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:2:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:C-4:O-1:	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO)	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO){1|C<3>,2|C<4>}	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(CH3)(O)	124.8380	0.000	1	124.8380	0.000	1	124.8380	0.000	1	124.8380	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:2:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O[5]-2:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO){1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]C){3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	123.9430	1.640	2	123.9430	2.691	2	123.9430	2.691	2	123.9430	2.691	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5,5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO)	C[5,5](C[5,5]N[5,5]C[5]C)(C[5]C[5,5]C)(C[5]N[5]O)(H)	C(C[5]C[5,5]2)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]N[5,5]C[5]C)(C[5]C[5,5]C)(C[5]N[5]O)(H){1|O<1>,1|S<2>,2|C<3>}	C(C[5]C[5,5]2)(OC)(O)	125.3130	0.000	1	125.3130	0.000	1	125.3130	0.000	1	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]H)(H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|C<3>,1|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]H)(H){1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5])(OC[5])(H)	131.6490	0.000	1	131.6490	0.000	1	129.3423	3.995	3	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]H)(H)	C(C[5]C[5,5]C[5])(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|C<3>,1|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]H)(H){1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5])(OH)(H)	128.1890	0.099	2	128.1890	0.010	2	129.3423	3.995	3	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]N[5]O)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	122.1830	0.000	1	122.1830	0.000	1	121.3780	1.017	3	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO)	C[5,5](C[5,5]C[6a]O[5]2)(C[5]C[5]C)2(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO){1|C<2>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[6a]O[5]2)(C[5]C[5]C)2(H){1|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.9755	1.030	2	120.9755	1.061	2	121.3780	1.017	3	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	121.6160	0.000	1	121.6160	0.000	1	122.0510	0.378	2	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|N<3>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	122.4860	0.000	1	122.4860	0.000	1	122.0510	0.378	2	124.6196	15.314	9	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5]-3:N[6]-3:O-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	120.1405	0.088	2	120.1405	0.008	2	120.1405	0.008	2	124.0222	20.130	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:I-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CC[6a]I)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]C)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(I)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CC[6a]I){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]C)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(I)	127.9040	0.332	2	127.9040	0.110	2	127.9040	0.110	2	124.0222	20.130	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:1:1:	C[5,5]-4:C[5,6]-3:C-3:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHH)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC)	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	124.7930	0.000	1	124.7930	0.000	1	124.7930	0.000	1	124.7930	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:2:1:	C[5,5]-4:C[5,6]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO)	C[5,5](C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(C[5]C[5,6]C)(OH)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO){1|O<1>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(C[5]C[5,6]C)(OH){1|C<4>,3|C<3>}	C(C[5]C[5,5]C[5,6])(OC)(O)	126.0670	0.000	1	126.0670	0.000	1	126.0670	0.000	1	122.2212	8.519	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[6a]C[5])(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO){1|C<4>,1|N<3>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[6a]C[5])(C[5]C[5]C)(OH){6|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.3210	0.000	1	120.3210	0.000	1	120.3210	0.000	1	122.2212	8.519	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO)	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO){1|O<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(C[5]C[5]C)(OH){4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	122.8710	0.000	1	122.8710	0.000	1	122.8710	0.000	1	122.2212	8.519	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[5]-3:N[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5])	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]){3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	119.6260	0.000	1	119.6260	0.000	1	119.6260	0.000	1	122.2212	8.519	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:O-2:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]H)(CC[6a]O){1|O<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(C[5]C[5]C)(OH){1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	125.4980	1.286	2	125.4980	1.653	2	125.4980	1.653	2	126.9540	7.186	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]C)(CC[6a]O)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]C)(CC[6a]O){1|N<2>,1|N<3>,4|C<3>}	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]){2|H<1>,7|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	129.8660	0.000	1	129.8660	0.000	1	129.8660	0.000	1	126.9540	7.186	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:C-2:	C[5]-3:Si-4:O-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]C[5]O)(CN)	C(C[5]C[5,5]C[5])(SiC3)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]C[5]O)(CN){7|H<1>}	C(C[5]C[5,5]C[5])(SiC3)(O)	122.6260	0.000	1	122.6260	0.000	1	122.6260	0.000	1	122.6260	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:2:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5])	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(C[5]C[5,5]N[5])(CH3)(COO)	129.4050	0.000	1	129.4050	0.000	1	129.4050	0.000	1	129.4050	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|O<1>,3|C<3>,3|N<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	119.0270	0.740	2	119.0270	0.547	2	119.0270	0.547	2	120.3454	2.574	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[5,6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO)	C[5,5](C[5,6]C[6,6a]N[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO){1|C<4>,6|C<3>}	C[5,5](C[5,6]C[6,6a]N[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5]C[5]C){1|C<4>,2|H<1>,7|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	122.8470	0.000	1	122.8470	0.000	1	122.8470	0.000	1	120.3454	2.574	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO)	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	120.4130	0.079	2	120.4130	0.006	2	120.4130	0.006	2	120.3454	2.574	5	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]O)(CC[6a]H)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(CC[6a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	131.1970	0.000	1	132.1115	1.673	2	132.1115	1.673	2	132.1115	1.673	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:3:3:3:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]O)(CC[6a]H)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(CC[6a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	133.0260	0.000	1	132.1115	1.673	2	132.1115	1.673	2	132.1115	1.673	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(CHH)	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(CHH){1|O<2>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]C)(H){1|N<3>,5|H<1>}	C(C[5]C[5,5]C[5])(H)2	127.3280	0.000	1	127.3280	0.000	1	127.3280	0.000	1	129.6100	10.415	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]O)(CHH)	C[5,5](C[5,6]C[5,6]C[6,6]H)(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]O)(CHH){2|H<1>,3|C<4>}	C[5,5](C[5,6]C[5,6]C[6,6]H)(C[5,5]C[5]O[5]H)(C[5]C[5]C)(H){1|O<1>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(H)2	131.8920	0.000	1	131.8920	0.000	1	131.8920	0.000	1	129.6100	10.415	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OH)(O)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO){3|H<1>,4|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]C)(H){3|C<4>,7|H<1>}	C(C[5]C[5,5]C[5])(OH)(O)	121.1480	0.000	1	121.1480	0.000	1	121.1480	0.000	1	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO){3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	128.7860	0.000	1	128.7860	0.000	1	128.7860	0.000	1	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(H){1|O<1>,2|C<3>}	C(C[5]C[5,5]C[5])(OC[5])(H)	129.0205	0.040	2	129.0205	0.002	2	129.3354	1.407	5	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(H){1|O<1>,2|C<3>}	C(C[5]C[5,5]C[5])(OC[5])(H)	129.5453	1.627	3	129.5453	2.647	3	129.3354	1.407	5	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HO)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HO)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.1600	0.000	1	120.1600	0.000	1	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5]2S)(C[5]O[5]HO)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|S<3>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]2S)(C[5]O[5]HO)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.2300	0.000	1	120.6840	0.596	2	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5]2S)(C[5]O[5]HO)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<3>,2|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]2S)(C[5]O[5]HO)(C[5]C[5]C)(H){1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	120.1380	0.000	1	120.6840	0.596	2	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5])(OC)(O)	124.8225	3.136	10	124.8225	9.835	10	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO){2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	124.8680	0.000	1	124.8680	0.000	1	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO){1|H<1>,1|N<3>,3|C<3>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]CH)(C[5]C[5]C)(H){1|N<3>,1|S<1>,3|C<3>}	C(C[5]C[5,5]C[5])(OC)(O)	128.5450	0.000	1	128.5450	0.000	1	124.2111	10.954	15	125.4444	13.673	22	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5])(CCC)(O)	125.9240	0.000	1	125.9240	0.000	1	125.9240	0.000	1	126.4250	2.304	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]2C[5])(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]H)(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]2C[5])(C[5]C[5]C)(H){1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	125.2210	0.000	1	125.2210	0.000	1	125.2210	0.000	1	126.4250	2.304	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<2>,2|C<3>,3|O<1>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5])(COO)(H)	128.1300	0.000	1	128.1300	0.000	1	128.1300	0.000	1	126.4250	2.304	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:3:3:	C[5,5]-4:C-3:N[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:F-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H)	C[5,5](C[5,5]C[5]2F)(C[5]N[5]HH)(C[5]N[5]C)(F)	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H){1|C<3>,1|C<4>,1|F<1>,1|N<3>,2|H<1>}	C[5,5](C[5,5]C[5]2F)(C[5]N[5]HH)(C[5]N[5]C)(F){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	125.5450	0.498	2	125.5450	0.248	2	125.5450	0.248	2	125.5450	0.248	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO)	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5])(CH3)(O)	124.5410	0.000	1	124.5410	0.000	1	124.5410	0.000	1	124.5410	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:1:	4:3:2:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[6]-4:C[5]-3:O-2:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]N[5]O[5]C)(C[5]C[5]C)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]N[5]O[5]C)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	126.0460	0.000	1	126.0460	0.000	1	126.0460	0.000	1	126.0460	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:2:	3:3:4:	C[5,5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:Si-4:	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si)	C[5,5](C[5]C[5]HH)2(C[5]N[5]C)(O[5]C[5])	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si){1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]C)(O[5]C[5]){1|O<1>,5|H<1>}	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	131.0640	0.000	1	131.0640	0.000	1	131.0640	0.000	1	131.0640	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-4:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]HH)(C[5]C[5]C)(OH){1|O<1>,2|C<4>,6|H<1>}	C(C[5]C[5,5]C[5])(CH3)(O)	122.1555	0.885	2	122.1555	0.783	2	122.1555	0.783	2	121.8903	0.602	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(C[5]C[5]C)(OH){1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(CH3)(O)	121.3600	0.000	1	121.3600	0.000	1	121.3600	0.000	1	121.8903	0.602	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO)	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(C[5]N[5]O){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	126.8210	0.000	1	126.8210	0.000	1	126.8210	0.000	1	126.8210	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:3:3:	4:4:3:4:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5])(OC)(O)	124.1082	4.696	4	124.1082	22.048	4	124.1082	22.048	4	124.1082	22.048	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:2:3:2:	3:1:1:	C[5,6]-4:C[5,5]-4:C-3:	C[5]-3:O[5]-2:C[5]-3:O[5]-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]O[5]2)(CHH)	C[5,5](C[5]C[5,6]C)(O[5]C[5,6])(C[5]C[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]O[5]2)(CHH){1|O<1>,3|H<1>,4|C<4>}	C[5,5](C[5]C[5,6]C)(O[5]C[5,6])(C[5]C[5]O)(O[5]C[5]){4|C<4>,4|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	123.9050	0.000	1	123.9050	0.000	1	123.9050	0.000	1	123.9050	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:3:2:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C[5]-3:O[5]-2:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CHH)	C[5,5](C[5]C[5]C)(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CHH){1|C<4>,1|N<3>,2|H<1>,2|O<1>}	C[5,5](C[5]C[5]C)(C[5]C[5]O)(C[5]N[5]O)(O[5]C[5]){2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5])(H)2	125.6270	0.000	1	125.6270	0.000	1	125.6270	0.000	1	125.6270	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH)	C[5,5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(CHHI)(H)	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH){1|H<1>,2|C<3>,2|O<1>}	C[5,5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(C[5]C[5]C)(C[5]O[5]O){2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5])(CHHI)(H)	128.9690	0.000	1	128.9690	0.000	1	128.9690	0.000	1	128.9690	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:3:4:	3:4:2:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C[5]-3:Si-4:C-2:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH)	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC){1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5,5]C[5])(SiC3)(CN)	128.5365	0.811	2	128.5365	0.658	2	128.5365	0.658	2	128.5365	0.658	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:4:3:	3:4:4:	C[5,5]-4:P[5]-4:C-3:	C[5a]-3:C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Au)(CCC)	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C)	C(C[5]C[5,5]P[5])(CH3)2	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Au)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C){1|Au<2>,1|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,5]P[5])(CH3)2	126.1480	0.000	1	126.1480	0.000	1	127.0303	0.490	7	127.0303	0.490	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:4:3:	3:4:4:	C[5,5]-4:P[5]-4:C-3:	C[5a]-3:C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Pd)(CCC)	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C)	C(C[5]C[5,5]P[5])(CH3)2	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]Pd)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C){1|Pd<4>,1|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,5]P[5])(CH3)2	127.0102	0.750	4	127.0102	0.562	4	127.0303	0.490	7	127.0303	0.490	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:3:4:3:	3:4:4:	C[5,5]-4:P[5]-4:C-3:	C[5a]-3:C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]S)(CCC)	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C)	C(C[5]C[5,5]P[5])(CH3)2	C[5](C[5,5]C[5,5]C[5a]C[5])(P[5]C[6a]C[5]S)(CCC){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5a]C[5a]N[5a])(C[5,5]C[5]2)(C[5]C[5]HH)(C[5]P[5]C){1|C<4>,1|S<1>,3|C<3>,6|H<1>}	C(C[5]C[5,5]P[5])(CH3)2	127.5115	0.112	2	127.5115	0.013	2	127.0303	0.490	7	127.0303	0.490	7	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CCHH)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]C)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5])(CCHH)(H)	124.7460	0.000	1	124.7460	0.000	1	124.7460	0.000	1	124.7460	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|N<3>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C){4|C<3>,8|H<1>}	C(C[5]C[5,5]C[5])(COO)(H)	121.9190	0.000	1	121.9190	0.000	1	121.9190	0.000	1	121.9190	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C){4|C<3>,8|H<1>}	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	123.0220	0.000	1	123.0220	0.000	1	123.0220	0.000	1	123.0220	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]C)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5])(COO)(H)	128.0100	0.000	1	128.0100	0.000	1	128.0100	0.000	1	128.0100	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH)	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH){1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(H)2	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	123.4485	1.698	2	123.4485	2.882	2	123.8405	1.397	4	125.5893	10.687	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5]3)(N[5,5]C[5]2)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]3)(N[5,5]C[5]2)(C[5]C[5]C)(H){2|O<1>,4|C<3>,6|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	124.2325	0.834	2	124.2325	0.695	2	123.8405	1.397	4	125.5893	10.687	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H){1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	131.5910	0.000	1	131.5910	0.000	1	131.5910	0.000	1	125.5893	10.687	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5,5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	126.5830	0.000	1	126.5830	0.000	1	126.5830	0.000	1	125.5893	10.687	6	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]C)(C[5]C[5]H)(H)	C(C[5]C[5,5]C[5])(SiC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]C)(C[5]C[5]H)(H){1|S<4>,5|H<1>}	C(C[5]C[5,5]C[5])(SiC3)(H)	126.0980	0.000	1	126.0980	0.000	1	126.0980	0.000	1	126.0980	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CHH)	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CHH){1|C<4>,1|N<2>,1|N<3>,1|O<1>,4|H<1>}	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]N[5]C)(C[5]N[5]O){1|S<4>,4|H<1>}	C(C[5]C[5,5]C[5])(H)2	124.3210	1.324	2	124.3210	1.752	2	124.3210	1.752	2	124.3867	0.889	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH)	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5])(H)2	124.5180	0.000	1	124.5180	0.000	1	124.5180	0.000	1	124.3867	0.889	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	122.0330	0.000	1	122.0330	0.000	1	122.0330	0.000	1	122.4795	0.399	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO)	C(C[6a]C[6a]N[6a])(C[5]C[5,5]C[5])(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	C(C[6a]C[6a]N[6a])(C[5]C[5,5]C[5])(H)	122.9260	0.000	1	122.9260	0.000	1	122.9260	0.000	1	122.4795	0.399	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHH)	C[5,5](C[5,5]C[5]2H)(C[5]C[5,6]C)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHH){2|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5,6]C)(C[5]C[5]HH)(H){2|C<3>,2|O<2>,4|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	126.0460	0.000	1	126.0460	0.000	1	126.0460	0.000	1	126.0460	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(CHH)	C[5,5](C[5,5,6]C[5,6]O[5,6]C[6])(C[5]C[5,6]HH)(C[5]C[5,6]C)(H)	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(CHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C[6])(C[5]C[5,6]HH)(C[5]C[5,6]C)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	127.0640	0.000	1	127.0640	0.000	1	127.0640	0.000	1	125.5215	1.787	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CHH)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CHH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(C[5]C[5]C)(H){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5])(H)2	124.4430	0.000	1	124.4430	0.000	1	124.4430	0.000	1	125.5215	1.787	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CHH)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CHH){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(H){2|C<4>,2|F<1>,7|H<1>}	C(C[5]C[5,5]C[5])(H)2	126.2140	0.000	1	126.2140	0.000	1	126.2140	0.000	1	125.5215	1.787	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:I-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHI)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(H)(I)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHI){2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(H)(I)	124.3650	0.000	1	124.3650	0.000	1	124.3650	0.000	1	125.5215	1.787	4	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC)	C[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]C)(H){1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5])(CH3)2	125.8415	0.708	2	125.8415	0.501	2	125.8415	0.501	2	126.3200	0.937	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[5,5]-4:C[5]-4:C-3:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC){3|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]C)(H){5|C<4>,6|H<1>}	C(C[5]C[5,5]C[5])(CCHH)(CH3)	127.2770	0.000	1	127.2770	0.000	1	127.2770	0.000	1	126.3200	0.937	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(H)2	125.1740	0.000	1	125.1740	0.000	1	125.1740	0.000	1	126.5330	3.694	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CHH)	C[5,5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CHH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(C[5]C[5]C)(C[5]O[5]O){3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5])(H)2	127.8920	0.000	1	127.8920	0.000	1	127.8920	0.000	1	126.5330	3.694	2	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl)	C[5,5](C[5]C[5]HH)(C[5]N[5]HH)(C[5]C[5]C)(C[5]C[5]H)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5,5](C[5]C[5]HH)(C[5]N[5]HH)(C[5]C[5]C)(C[5]C[5]H){1|S<4>,5|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	129.2360	0.000	1	129.2360	0.000	1	129.2360	0.000	1	129.2360	0.000	1	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:4:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]2C)(C[5]C[5]HH)(CHH)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]2C)(C[5]C[5]HH)(CHH){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3){2|C<4>,9|H<1>}	C(C[5]C[5,5]C[5])(H)2	126.1130	0.000	1	126.1130	0.000	1	126.1130	0.000	1	126.2160	0.068	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:4:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|S<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(H)2	126.5130	0.000	1	126.5130	0.000	1	126.2675	0.121	2	126.2160	0.068	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,5]	C	4:4:3:	4:4:3:4:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5])(H)2	126.0220	0.000	1	126.0220	0.000	1	126.2675	0.121	2	126.2160	0.068	3	125.0689	14.535	234	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6,6]	C	4:4:3:	3:4:4:3:	3:3:2:	C[5,6,6]-4:C[5]-4:C-3:	N[5,6]-3:C[6,6]-4:C[6]-4:C[5]-3:	C[5]-3:C-3:O-2:	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO)	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6]2O)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO){1|O<2>,4|C<4>,4|H<1>}	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6]2O)(C[6]C[6]HH)(C[5]C[5]C){10|H<1>,4|C<4>}	C(C[5]C[5,6,6]C[5])(CCO)(OH)	131.2360	0.000	1	131.2360	0.000	1	131.2360	0.000	1	131.2360	0.000	1	127.5070	11.158	3	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6,6]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[6,6]-3:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]O)(C[5]C[5,3x6]HH)(CHH)	C[5,6,6](C[5,3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[5]C[5]C)(OSi)	C(C[5]C[5,6,6]C[5])(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]O)(C[5]C[5,3x6]HH)(CHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6,6](C[5,3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[5]C[5]C)(OSi){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6,6]C[5])(H)2	124.7890	0.000	1	124.7890	0.000	1	124.7890	0.000	1	124.7890	0.000	1	127.5070	11.158	3	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6,6]	C	4:4:3:	4:3:3:3:	3:4:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:C[6]-3:	C[5]-3:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH)	C[5,6,6](C[5,6,6]N[5,6]C[6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(C[6]C[6]H)	C(C[5]C[5,6,6]C[5])(CH3)(H)	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH){1|C<4>,2|H<1>,4|C<3>}	C[5,6,6](C[5,6,6]N[5,6]C[6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(C[6]C[6]H){1|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,6,6]C[5])(CH3)(H)	126.4960	0.000	1	126.4960	0.000	1	126.4960	0.000	1	126.4960	0.000	1	127.5070	11.158	3	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	3:4:3:	4:3:3:3:	3:1:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CHH)	C[5,6](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(C[6]C[6,6a]O)(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CHH){1|O<1>,3|H<1>,5|C<3>}	C[5,6](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(C[6]C[6,6a]O)(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6])(H)2	124.6600	0.714	2	124.6600	0.510	2	124.6600	0.510	2	124.6600	0.510	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:2:3:	3:2:3:1:	3:1:1:	C[5,6]-4:O[5]-2:C-3:	N[5,6]-3:O[6]-2:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]O[6]H)(O[5]C[5,6])(CHH)	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H)	C(C[5]C[5,6]O[5])(H)2	C[5](C[5,6]N[5,6]O[6]H)(O[5]C[5,6])(CHH){1|H<1>,1|S<4>,2|C<3>}	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H){1|H<1>,2|C<3>}	C(C[5]C[5,6]O[5])(H)2	130.2780	0.000	1	130.2780	0.000	1	130.2780	0.000	1	130.2780	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:2:3:	4:3:3:3:	3:3:4:	C[5,6]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C[6a]-3:C-4:	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CC[6a]C)	C[5,6](C[5]C[5]HH)(C[5]O[5]C)(C[6]N[6]O)2	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CC[6a]C){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	C[5,6](C[5]C[5]HH)(C[5]O[5]C)(C[6]N[6]O)2{2|C<3>,3|H<1>}	C(C[5]C[5,6]O[5])(C[6a]C[6a]2)(CH3)	126.5080	0.206	2	126.5080	0.043	2	126.5080	0.043	2	126.5080	0.043	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:2:3:	4:4:3:1:	3:4:3:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]N[5]C)(H)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]N[5]C)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]N[5])(CH3)(CCH)	123.7670	0.416	3	123.7670	0.173	3	123.7670	0.173	3	123.7670	0.173	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:2:3:	4:4:3:2:	3:3:1:	C[5,6]-4:S[5]-2:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6]2O[5])(S[5]C[5])(CC[6a]H)	C[5,6](C[6]C[6]HH)2(C[5]S[5]C)(O[5]C[5])	C(C[5]C[5,6]S[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[6]2O[5])(S[5]C[5])(CC[6a]H){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]S[5]C)(O[5]C[5]){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]S[5])(C[6a]C[6a]2)(H)	123.5790	0.000	1	123.5790	0.000	1	123.5790	0.000	1	123.5790	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:2:3:	4:4:3:4:	3:3:1:	C[5,6]-4:O[5]-2:C-3:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(CCH)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]C)(CH3)	C(C[5]C[5,6]O[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(CCH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]C)(CH3){2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]O[5])(COO)(H)	127.4950	0.126	2	127.4950	0.016	2	127.4950	0.016	2	127.4950	0.016	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	2:3:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	O[5,6]-2:C[5]-3:C[6]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CC[6a]O)	C[5,6](O[5,6]C[5,6])(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]C)(C[6]C[6]H)(H){1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	120.3070	0.000	1	120.3070	0.000	1	120.3070	0.000	1	120.3070	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	2:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	O[5,6]-2:C[6]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	126.9620	0.000	1	126.9620	0.000	1	126.9620	0.000	1	126.9620	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	120.4660	0.257	2	120.4660	0.066	2	122.1367	8.407	3	122.5883	6.420	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO){1|C<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	125.4780	0.000	1	125.4780	0.000	1	122.1367	8.407	3	122.5883	6.420	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5,6,6]-3:C[6,6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO)	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO){1|H<1>,4|C<3>}	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H){2|H<1>,6|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	123.9430	0.000	1	123.9430	0.000	1	123.9430	0.000	1	122.5883	6.420	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:2:	3:1:1:	C[5,6]-4:C[5,6a]-3:C-3:	N[5,6]-3:C[5]-3:C[6a]-3:O[6]-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a])	C(C[5]C[5,6a]C[5,6])(H)2	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,6|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a]){1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6])(H)2	123.2540	0.000	1	123.2540	0.000	1	123.2540	0.000	1	123.2540	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5,6]-3:C[6a]-3:C[5]-3:C[6]-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO)	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	124.6570	0.000	1	124.6570	0.000	1	124.6570	0.000	1	124.6570	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5,6]-4:C[5,6a]-3:C-3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CC[6a]H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O)	C(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CC[6a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(H)	128.0920	0.000	1	128.0920	0.000	1	128.0920	0.000	1	128.0920	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:3:	3:4:1:	C[5,6]-4:C[5,6a]-3:C-3:	N[5,6]-3:C[5]-3:C[6a]-3:N[6]-3:	C[5]-3:C-4:H-1:	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH)	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H)	C(C[5]C[5,6a]C[5,6])(CH3)(H)	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH){2|H<1>,6|C<3>}	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6])(CH3)(H)	121.7980	0.000	1	121.7980	0.000	1	121.7980	0.000	1	121.7980	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:4:	3:1:1:	C[5,6]-4:C[5,6a]-3:C-3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN)	C(C[5]C[5,6a]C[5,6])(H)2	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CHH){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6])(H)2	125.9910	0.000	1	125.9910	0.000	1	125.9910	0.000	1	125.9910	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:3:4:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	125.8510	0.000	2	125.8510	0.000	2	125.8510	0.000	2	125.8510	0.000	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:4:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,6a]-3:C[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO)	C[5,6](C[6,6a]C[5,6,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,6|C<3>}	C[5,6](C[6,6a]C[5,6,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(C[5]C[5]C){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	119.3655	0.445	2	119.3655	0.198	2	119.3655	0.198	2	120.9180	7.330	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:4:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO)	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO){2|C<4>,2|H<1>,3|C<3>}	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	124.0230	0.000	1	124.0230	0.000	1	124.0230	0.000	1	120.9180	7.330	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:3:4:3:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5]-3:C-4:O-1:	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO)	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO){2|C<4>,2|H<1>,3|C<3>}	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	126.1810	0.000	1	126.1810	0.000	1	126.1810	0.000	1	126.1810	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6,6a]-3:C[6]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	121.9985	0.605	2	121.9985	0.366	2	121.9985	0.366	2	121.2760	1.749	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5,6,6]-3:C[6]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO)	C[5,6](N[5,6,6]C[5,6,6]C[6])(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO){2|C<4>,2|H<1>,4|C<3>}	C[5,6](N[5,6,6]C[5,6,6]C[6])(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	121.2760	1.749	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:4:3:2:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,6]-4:C[5]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[5]C[5]C)(O[5]C[5])	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO){1|N<2>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[5]C[5]C)(O[5]C[5]){1|H<1>,1|N<2>,1|O<2>,6|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	118.7130	0.000	1	118.7130	0.000	1	118.7130	0.000	1	118.7130	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:4:3:3:	3:1:1:	C[5,6]-4:C[5,6a]-3:C-3:	C[6,6a]-3:C[5]-4:C[5]-3:C[6]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]C)(C[6]C[6]O)	C(C[5]C[5,6a]C[5,6])(H)2	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(CHH){1|O<1>,2|H<1>,6|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]C)(C[6]C[6]O){2|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,6])(H)2	124.6325	0.549	2	124.6325	0.302	2	124.6325	0.302	2	124.6325	0.302	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	3:4:4:3:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[6]-3:C[5]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H)	C[5,6](C[6]C[6,6a]O)(C[5]C[5]HH)(C[6]C[6]HH)(C[5]N[5]C)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H){1|C<3>,1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[6]C[6,6a]O)(C[5]C[5]HH)(C[6]C[6]HH)(C[5]N[5]C){1|S<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:2:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:O[5,6]-2:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	C[5,6](C[6]C[6,6]HH)(O[5,6]C[5,6])(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[6]C[6,6]HH)(O[5,6]C[5,6])(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5])(OH)(O)	124.6480	0.000	1	124.6480	0.000	1	124.6480	0.000	1	124.6480	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:N[6]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5]C[5]C)(N[6]C[6]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO){1|H<1>,3|C<3>,4|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5]C[5]C)(N[6]C[6]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	119.0213	0.201	3	119.0213	0.040	3	119.0213	0.040	3	119.8817	1.076	6	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	121.1035	0.276	2	121.1035	0.076	2	120.7420	0.430	3	119.8817	1.076	6	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO)	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]C)(C[6]C[6]H)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	120.0190	0.000	1	120.0190	0.000	1	120.7420	0.430	3	119.8817	1.076	6	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H){1|O<1>,2|C<4>,4|C<3>}	C(C[5]C[5,6]C[5])(CCC)(O)	120.7665	0.776	2	120.8307	0.313	3	120.8307	0.313	3	120.8307	0.313	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C(C[5]C[5,6]C[5])(CCC)(O)	120.9590	0.000	1	120.8307	0.313	3	120.8307	0.313	3	120.8307	0.313	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:1:	3:3:3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6]-4:N[5,6]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a])	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]){1|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]C)(H){2|N<2>,7|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	120.2180	0.000	1	120.2180	0.000	1	120.2180	0.000	1	120.2180	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:2:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:O[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]C)(C[6]C[6]H)(O[5]C[5])	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]C)(C[6]C[6]H)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	124.2530	0.000	1	124.2530	0.000	1	124.2530	0.000	1	124.2530	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:2:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C-2:	C[5]-3:Si-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN)	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN){1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(SiC3)(O)	123.4830	0.187	2	123.4830	0.035	2	123.4830	0.035	2	123.4830	0.035	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO)	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO){1|C<2>,2|C<3>,2|O<2>}	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO){1|C<2>,1|N<2>,5|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	128.7120	0.000	1	128.7120	0.000	1	128.7120	0.000	1	129.3610	0.842	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	130.0100	0.000	1	130.0100	0.000	1	130.0100	0.000	1	129.3610	0.842	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]H)	C[5,6](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[6]N[6]O)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]H){1|C<3>,2|N<3>,2|O<1>,3|H<1>}	C[5,6](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[6]N[6]O)2{1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	130.2790	0.000	1	130.2790	0.000	1	130.2790	0.000	1	130.2790	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:4:2:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C-4:O-2:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	C[5,6](C[5]N[5]HH)(C[5]C[5]C)(C[6]C[6]H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5]N[5]HH)(C[5]C[5]C)(C[6]C[6]H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	125.8595	0.080	2	125.8595	0.006	2	124.7458	1.061	5	124.7458	1.061	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:4:2:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C-4:O-2:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	C[5,6](C[5]N[5]HH)(C[5]C[5]C)(C[6]C[6]H)2	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5]N[5]HH)(C[5]C[5]C)(C[6]C[6]H)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)(OC)	124.0720	0.000	1	124.0720	0.000	1	124.7458	1.061	5	124.7458	1.061	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:3:	3:4:2:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C-4:O-2:	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO)	C[5,6](C[5]O[5]HH)(C[5]C[5]C)(C[6]C[6]H)2	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO){2|C<3>,4|H<1>}	C[5,6](C[5]O[5]HH)(C[5]C[5]C)(C[6]C[6]H)2{1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	123.9690	0.308	2	123.9690	0.095	2	124.7458	1.061	5	124.7458	1.061	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:3:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-3:C[5]-3:C-4:	C[5]-3:S-4:I-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CIS)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CIS){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(SC3)(I)	127.8270	0.000	1	127.8270	0.000	1	127.8270	0.000	1	127.8270	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:B[5]-3:C-3:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(C[5]B[5]C)(H)	C(C[5]C[5,6]B[5])(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH){2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(C[5]B[5]C)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]B[5])(H)2	126.2750	0.000	1	126.2750	0.000	1	126.2750	0.000	1	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[3,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]O[5]O)(CHH)	C[5,6](C[3,6]C[3,6,6]C[3]C)(C[5,6]C[6]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]O[5]O)(CHH){1|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6,6]C[3]C)(C[5,6]C[6]O[5]H)(C[5]C[5]C)(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	130.1320	0.000	1	130.1320	0.000	1	130.1320	0.000	1	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,4x6]O)(CHH)	C[5,6](C[5,6,6]C[5,4x6]O[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,4x6]O)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,4x6]O[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(H)2	130.5740	1.073	2	130.5740	1.152	2	130.5740	1.152	2	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]O)(CHH)	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]O)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5])(H)2	130.3890	0.000	1	130.3890	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]O)(CHH)	C[5,6](C[5,6]C[5,3x6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]O)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,3x6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	129.6634	0.823	5	129.6634	0.678	5	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5])(H)2	130.0140	0.183	3	129.9737	0.291	9	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	129.9560	0.829	4	129.9737	0.291	9	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	129.9485	0.435	2	129.9737	0.291	9	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5])(H)2	129.7222	1.081	5	129.9598	0.817	10	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	130.2235	1.121	2	129.9598	0.817	10	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5])(H)2	129.8800	0.000	1	129.9598	0.817	10	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	130.3300	0.847	2	129.9598	0.817	10	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(CHH)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(CHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6]C[5])(H)2	128.3340	0.000	1	128.3340	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CHH)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CHH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>,2|O<1>}	C(C[5]C[5,6]C[5])(H)2	129.9760	0.000	1	129.9760	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CHH)	C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CHH){1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6]HH)(C[5]C[5]C)(H){1|H<1>,1|S<4>,2|O<1>,3|C<3>}	C(C[5]C[5,6]C[5])(H)2	131.1060	0.000	1	131.1060	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6]C[5])(H)2	131.4310	0.000	1	131.4310	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	130.9597	0.610	3	130.9597	0.372	3	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6]HH)(C[5]C[5]C)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	128.5490	0.000	1	128.5490	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	131.1010	0.000	1	131.2497	1.109	3	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	131.3240	1.478	2	131.2497	1.109	3	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HO)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CHH){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HO)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	131.3410	0.000	1	131.3410	0.000	1	130.1468	0.908	37	130.0729	1.224	41	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HO)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){1|C<3>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HO)(C[5]C[5]C)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(OC)(O)	121.6320	0.000	1	121.6320	0.000	1	121.6320	0.000	1	125.3865	28.193	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO)	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6]HO)(C[5]N[5]C)(H)	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6]HO)(C[5]N[5]C)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6]N[5])(OC)(O)	129.1410	0.000	1	129.1410	0.000	1	129.1410	0.000	1	125.3865	28.193	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CCH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO){1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5])(CCH)(O)	120.3560	0.000	1	120.3560	0.000	1	120.3560	0.000	1	125.4393	25.007	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]H)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]H){1|C<3>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]HH)(C[5]C[5]C)(H){2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	125.6090	0.000	1	125.6090	0.000	1	125.6090	0.000	1	125.4393	25.007	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]H)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]H){1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]C)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	130.3530	0.000	1	130.3530	0.000	1	130.3530	0.000	1	125.4393	25.007	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:3:3:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]2)	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6a]C[6]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]2){1|N<3>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6a]C[6]H)(C[5]C[5]C)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	126.8567	1.221	13	126.8567	1.490	13	126.8567	1.490	13	126.7645	1.365	15	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:3:3:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]2)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CC[6a]2){1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]C)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	126.1655	0.636	2	126.1655	0.404	2	126.1655	0.404	2	126.7645	1.365	15	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO)	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO){1|C<3>,1|O<2>,3|H<1>}	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<1>,2|C<4>}	C(C[5]C[5,6]C[5])(CH3)(O)	121.7020	0.000	1	121.7020	0.000	1	121.7020	0.000	1	121.7020	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:4:4:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC)	C[5,6](C[5,6]C[3,6]C[5]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]O)(CCC){2|H<1>,5|C<4>}	C[5,6](C[5,6]C[3,6]C[5]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5]C)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(CH3)	122.3110	0.000	1	122.3110	0.000	1	122.3110	0.000	1	123.7535	4.162	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:4:4:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCC)	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCC){1|C<3>,1|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|N<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)2	125.1960	0.000	1	125.1960	0.000	1	125.1960	0.000	1	123.7535	4.162	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:2:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCH)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5])	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5]){1|C<2>,1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CCH)(H)	122.1180	0.000	1	122.1180	0.000	1	122.1180	0.000	1	122.1180	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:2:	3:3:3:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-3:C-3:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5])	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5]){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	123.2880	0.000	1	123.2880	0.000	1	123.2880	0.000	1	123.2880	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OH){1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	124.8210	0.000	1	124.8210	0.000	1	124.8210	0.000	1	125.7775	1.830	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:2:	3:4:1:	C[5,6]-4:N[5]-3:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH)	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(O[5]C[5])	C(C[5]C[5,6]N[5])(CSiCC)(H)	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(O[5]C[5]){1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,6]N[5])(CSiCC)(H)	126.7340	0.000	1	126.7340	0.000	1	126.7340	0.000	1	125.7775	1.830	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:3:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-4:C[6]-4:C[5]-3:C[6]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[5]N[5]C)(C[6]C[6]O)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H){1|O<1>,2|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[5]N[5]C)(C[6]C[6]O){1|S<4>,3|C<4>,4|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	128.0670	0.000	1	128.0670	0.000	1	128.0670	0.000	1	127.4335	0.803	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:3:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H)	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(N[5]C[5]C)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H){1|S<1>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(N[5]C[5]C){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	127.4335	0.803	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:N-2:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]H)(CHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(NN)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]H)(CHN){3|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(NN)(H)	124.8740	0.000	1	124.8740	0.000	1	124.8740	0.000	1	124.8740	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:Cl-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	124.1645	2.416	2	124.1645	5.838	2	124.1645	5.838	2	123.6737	3.642	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:3:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:N-3:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(NC[6]H)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(NC[6]H)(O)	122.6920	0.000	1	122.6920	0.000	1	122.6920	0.000	1	123.6737	3.642	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	133.2180	0.000	1	133.2180	0.000	1	132.0653	1.244	3	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	131.4890	0.704	2	131.4890	0.496	2	132.0653	1.244	3	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	124.8415	0.332	4	124.8415	0.110	4	124.3621	0.679	11	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	123.8270	0.000	1	123.7883	0.247	6	124.3621	0.679	11	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	123.3530	0.373	2	123.7883	0.247	6	124.3621	0.679	11	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	124.0657	0.492	3	123.7883	0.247	6	124.3621	0.679	11	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(CH3)(O)	125.8870	0.000	1	125.8870	0.000	1	124.3621	0.679	11	126.0128	11.473	14	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:4:2:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:N-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCN)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(NO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCN){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(NO)	126.5770	0.000	1	126.5770	0.000	1	126.5770	0.000	1	126.5770	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:4:3:	3:1:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CHH)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C)	C(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CHH){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C){1|C<3>,1|S<4>,6|H<1>}	C(C[5]C[5,6]N[5])(H)2	127.8150	0.000	1	127.8150	0.000	1	127.8150	0.000	1	127.5240	0.169	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:4:3:	3:1:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:O-1:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C)	C(C[5]C[5,6]N[5])(O)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO){2|C<3>,5|C<4>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]N[5]C){1|C<3>,3|H<1>,4|C<4>}	C(C[5]C[5,6]N[5])(O)2	127.2330	0.000	1	127.2330	0.000	1	127.2330	0.000	1	127.5240	0.169	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:4:3:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]C)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]C){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	126.2960	3.249	5	126.2960	10.553	5	126.2960	10.553	5	126.2960	10.553	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:4:3:	3:4:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]C)	C(C[5]C[5,6]N[5])(CCFF)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(C[5]N[5]C){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]N[5])(CCFF)(O)	130.5220	0.000	1	130.5220	0.000	1	130.5220	0.000	1	130.5220	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:3:3:	4:4:4:3:	3:4:3:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(C[5]C[5]C){1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(CHH)	121.3905	0.851	2	121.3905	0.724	2	121.3905	0.724	2	121.3905	0.724	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	2:2:3:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	O[6]-2:O[6]-2:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH)	C[5,6](O[6]C[6,6a])2(C[5]C[5]C)(C[5]C[5]H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C[5,6](O[6]C[6,6a])2(C[5]C[5]C)(C[5]C[5]H){1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(CCH)(H)	123.8650	0.000	1	123.8650	0.000	1	123.8650	0.000	1	123.8650	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	2:3:3:2:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	O[5,6]-2:C[5]-3:C[6]-3:O-2:	C[5]-3:C-4:C-4:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5]C)(C[6]C[6]H)(OH)	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	C[5,6](O[5,6]C[5,5,6])(C[5]C[5]C)(C[6]C[6]H)(OH){2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CH3)2	128.4055	0.179	2	128.4055	0.032	2	128.4055	0.032	2	128.4055	0.032	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	2:3:4:1:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	O[5,6]-2:C[5]-3:C[6]-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(CHH)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]C)(C[6]C[6]HO)(H)	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(CHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]C)(C[6]C[6]HO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	126.8810	0.000	1	126.8810	0.000	1	126.8810	0.000	1	126.8810	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	2:4:3:2:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	O[5,6]-2:C[6]-4:C[5]-3:O-2:	C[5]-3:C-4:C-4:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C[5,6](O[5,6]C[5,5,6])(C[6]C[6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,5,6])(C[6]C[6]HH)(C[5]C[5]C)(OH){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)2	126.5635	0.076	2	126.5635	0.006	2	126.5635	0.006	2	126.5635	0.006	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	2:4:3:4:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	O[5,6]-2:C[6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH)	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH){1|C<4>,2|H<1>,4|C<3>}	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(C[5]C[5]C)(CH3){3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.3415	0.276	2	126.3415	0.076	2	126.3415	0.076	2	126.3415	0.076	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|H<1>,1|N<3>,3|C<4>}	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.1760	0.000	2	125.9030	0.062	5	125.9030	0.062	5	125.9030	0.062	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|N<3>,2|C<4>,2|H<1>}	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H){1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.7210	0.000	3	125.9030	0.062	5	125.9030	0.062	5	125.9030	0.062	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	3:4:3:1:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	C[6,6a]-3:C[5,6]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]C)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)2	128.1020	0.000	1	128.1020	0.000	1	128.1020	0.000	1	128.1020	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5,6]-4:Si[5]-4:C-3:	C[6]-3:C[5]-4:C[5]-3:C[6]-3:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5]C[6]2)(Si[5]O[5]CC)(CCH)	C[5,6](C[6]C[5,6]H)(C[5]O[5]HH)(C[5]Si[5]C)(C[6]O[6]O)	C(C[5]C[5,6]Si[5])(CCC)(H)	C[5](C[5,6]C[5]C[6]2)(Si[5]O[5]CC)(CCH){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[6]C[5,6]H)(C[5]O[5]HH)(C[5]Si[5]C)(C[6]O[6]O){4|C<4>}	C(C[5]C[5,6]Si[5])(CCC)(H)	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	3:4:3:4:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	N[5,6]-3:C[6]-4:C[5]-3:Si-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH){1|N<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3){1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	128.3720	2.295	6	128.3720	5.267	6	128.3720	5.267	6	128.3720	5.267	6	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:2:2:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5]-4:C[5]-3:O[6]-2:O[6]-2:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHH)	C[5,6](C[5]C[5,5]CC)(C[5]C[5,5]C)(O[6]C[6])2	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CHH){2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5]C[5,5]CC)(C[5]C[5,5]C)(O[6]C[6])2{3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	127.2840	0.000	1	127.2840	0.000	1	127.2840	0.000	1	127.2840	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]CC)(C[5]C[5]C)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<3>,1|O<1>,4|C<4>}	C[5,6](C[5,6]C[5,6,6]CC)(C[5]C[5]C)(C[6]C[6]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.7340	0.000	1	124.7340	0.000	1	125.1011	0.280	7	125.1011	0.280	7	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.7470	0.529	2	125.1623	0.304	6	125.1011	0.280	7	125.1011	0.280	7	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.0170	0.000	1	125.1623	0.304	6	125.1011	0.280	7	125.1011	0.280	7	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]C)(C[6]C[6]O)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.4877	0.529	3	125.1623	0.304	6	125.1011	0.280	7	125.1011	0.280	7	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	131.6630	0.000	1	131.6630	0.000	1	131.6630	0.000	1	131.6630	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[3x5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH)	C[5,6](C[3x5,6]C[5,5,6]N[5,5]N[5])(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5,6](C[3x5,6]C[5,5,6]N[5,5]N[5])(C[5]C[5]C)(C[6]C[6]H)(H){3|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	127.1290	0.000	1	127.1290	0.000	1	127.1290	0.000	1	127.1290	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:4:2:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5]-3:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]H)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5])(CH3)(OC)	126.2510	0.000	1	126.2510	0.000	1	126.2510	0.000	1	126.2510	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6,6a]O)(C[5]C[5,6]HO)(CHH)	C[5,6](C[5,6,6]C[5,6]C[6]O[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(OSi)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6,6]C[6,6a]O)(C[5]C[5,6]HO)(CHH){1|C<4>,2|O<2>,3|C<3>}	C[5,6](C[5,6,6]C[5,6]C[6]O[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(OSi){2|C<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.2720	0.215	2	126.2720	0.046	2	126.2720	0.046	2	125.7717	0.774	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HO)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(OSi)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HO)(CHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(OSi){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.7710	0.000	1	124.7710	0.000	1	124.7710	0.000	1	125.7717	0.774	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:2:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[6]-4:C[5]-3:C[5]-3:O[6]-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H)	C[5,6](C[6]C[6]HH)(C[5]C[5]C)(C[5]N[5]O)(O[6]C[6])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[6]C[6]HH)(C[5]C[5]C)(C[5]N[5]O)(O[6]C[6]){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	124.3710	0.000	1	124.3710	0.000	1	124.3710	0.000	1	124.3710	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:2:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C-2:	C[5]-3:Si-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN)	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN){1|C<4>,8|H<1>}	C(C[5]C[5,6]C[5])(SiC3)(H)	124.6640	0.614	2	124.6640	0.377	2	124.6640	0.377	2	124.6640	0.377	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH){1|O<1>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO){2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.2990	0.000	1	127.2990	0.000	1	127.2990	0.000	1	126.2867	0.789	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CHH)	C[5,6](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CHH){3|H<1>,5|C<3>}	C[5,6](C[5]C[6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H)2{2|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5,6]C[5])(H)2	125.7805	0.203	2	125.7805	0.041	2	125.7805	0.041	2	126.2867	0.789	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C[6]-3:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(C[6]N[6]O)2	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH){2|C<4>,2|H<1>,2|N<3>,2|O<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(C[6]N[6]O)2{3|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CCH)(H)	126.1810	0.000	1	126.1810	0.000	1	126.1810	0.000	1	126.1810	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:3:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:C[6]-3:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH)	C[5,6](C[5,6]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(C[6]C[6]H)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(C[6]C[6]H){1|C<4>,1|S<4>,3|C<3>,6|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	125.4890	0.000	1	125.4890	0.000	1	125.4890	0.000	1	125.4890	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:4:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH)	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH){1|C<3>,2|O<2>,5|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(H)	129.4760	0.156	2	129.4760	0.024	2	129.4760	0.024	2	128.5637	2.509	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:3:4:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-3:C[5]-3:C-4:	C[5]-3:S-4:I-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(SC3)(I)	126.7390	0.000	1	126.7390	0.000	1	126.7390	0.000	1	128.5637	2.509	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]C)(C[6]C[6]HH)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]C)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	127.2810	0.000	1	127.2810	0.000	1	127.2810	0.000	1	128.3025	2.087	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6]-4:C[5,5]-4:C-3:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]O[5]2)(CHH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]C)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5,6])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]O[5]2)(CHH){1|O<1>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]C)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5,5]C[5,6])(H)2	129.3240	0.000	1	129.3240	0.000	1	129.3240	0.000	1	128.3025	2.087	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]O[5]H)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]2H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]O[5]H)(C[5]C[3,5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	128.5360	0.000	1	128.5360	0.000	1	128.5360	0.000	1	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[4,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[4,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	127.2005	0.206	2	127.2005	0.042	2	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	127.2460	0.000	1	127.2460	0.000	1	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	126.5950	0.000	1	126.5950	0.000	1	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	126.4470	0.000	1	126.4470	0.000	1	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[3,5,6]HO)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[3,5,6]HO)(C[5]C[3,5]C)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	129.3010	0.000	1	129.3010	0.000	1	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H)	C(C[5]C[3,5]C[5,6])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]H)(CHH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[3,5]C[5,6])(H)2	127.5990	0.000	1	127.5990	0.000	1	127.3699	0.891	7	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5,6,6]HH)(CHH){2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5]C)(H){4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.2720	0.000	1	126.2720	0.000	1	126.2720	0.000	1	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.6390	0.000	1	127.3612	0.379	4	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,6]C[5])(H)2	127.6020	0.469	3	127.3612	0.379	4	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5,6](C[5,6]C[5,3x6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,3x6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.2070	0.000	1	127.2070	0.000	1	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HH)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.1630	0.993	2	126.1630	0.986	2	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HO)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HO)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.3920	0.000	1	126.3920	0.000	1	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.3427	0.564	4	126.0471	0.474	7	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.4850	0.000	1	126.0471	0.474	7	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.7370	1.015	2	126.0471	0.474	7	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HO)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HO)(C[5]C[5]C)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.8960	0.000	1	125.8960	0.000	1	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.0803	0.134	4	127.0194	0.330	8	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,6]C[5])(H)2	126.5930	0.558	3	127.0194	0.330	8	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,6]C[5])(H)2	128.0550	0.000	1	127.0194	0.330	8	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.5130	0.000	1	126.5130	0.000	1	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]HH)(C[5]C[5]C)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.9190	1.071	3	125.9190	1.147	3	126.5722	0.670	28	126.7681	0.845	37	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(CC)(H)	128.4095	1.595	2	128.4095	2.543	2	128.4095	2.543	2	128.4095	2.543	2	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:Br-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]BrH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]BrH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	129.0540	1.294	2	129.0540	1.674	2	129.0540	1.674	2	127.6765	3.135	11	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	127.1448	0.356	5	127.1448	0.127	5	127.1448	0.127	5	127.6765	3.135	11	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	127.6780	2.529	2	127.6780	6.394	2	126.6733	6.225	3	127.6765	3.135	11	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,1|N<2>,4|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	124.6640	0.000	1	124.6640	0.000	1	126.6733	6.225	3	127.6765	3.135	11	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(CC[5a]H)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(CC[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	130.5900	0.000	1	130.5900	0.000	1	130.5900	0.000	1	127.6765	3.135	11	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]N[5]H)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]N[5]H)(C[5]C[5]C)(H){1|C<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	129.6760	0.000	2	129.6760	0.000	2	129.6760	0.000	2	127.2106	7.517	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH)	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(H)	124.2600	0.000	1	124.2600	0.000	1	124.2885	0.002	2	127.2106	7.517	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(H){1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(H)	124.3170	0.000	1	124.3170	0.000	1	124.2885	0.002	2	127.2106	7.517	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,1|S<4>,3|H<1>}	C(C[5]C[5,6]C[5])(SiC3)(H)	128.1240	0.000	1	128.1240	0.000	1	128.1240	0.000	1	127.2106	7.517	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:Cl-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]ClH)(C[5]C[5]C)(OC)	C(C[5]C[5,6]C[5])(Cl)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]ClH)(C[5]C[5]C)(OC){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(Cl)(H)	122.4720	0.000	1	122.4720	0.000	1	122.4720	0.000	1	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,3x6]HO)(CHH)	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,3x6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.7530	0.000	1	125.7530	0.000	1	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OC)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OC){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.1940	0.000	1	125.1940	0.000	1	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.8265	0.421	2	124.8265	0.177	2	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OC[6])	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OC[6]){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.7470	0.000	1	125.7470	0.000	1	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH)	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.6920	0.577	2	124.6920	0.333	2	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]2H)(CHH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OC[6])	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]2H)(CHH){1|C<3>,3|C<4>,3|H<1>,3|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OC[6]){1|C<3>,1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.2340	0.000	1	127.2340	0.000	1	125.3706	0.831	8	125.0486	1.660	9	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[6]-4:C[6]-4:C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CC[6a]H)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CC[6a]H){2|C<4>,6|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(O[5]C[5]){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	129.6600	0.000	1	129.6600	0.000	1	129.6600	0.000	1	129.6600	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:3:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S)	C(C[5]C[5,6]C[5])(CN)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH){1|S<4>,2|C<4>,6|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(CN)(H)	126.8080	0.000	1	126.8080	0.000	1	126.8080	0.000	1	126.8080	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[5]-3:C[6]-3:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H){1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	125.6795	1.132	2	125.6795	1.282	2	126.7163	2.100	4	127.0408	2.102	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[5]-3:C[6]-3:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl)	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H){1|C<4>,1|S<4>,5|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	127.7530	0.849	2	127.7530	0.720	2	126.7163	2.100	4	127.0408	2.102	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[5]-3:C[6]-3:	C[5]-3:C[6a]-3:F-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F)	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[5]C[5]C)(C[6]C[6]H){1|C<4>,1|S<4>,5|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	128.3390	0.000	1	128.3390	0.000	1	128.3390	0.000	1	127.0408	2.102	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]HH)(CHH)	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]HH)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.7540	0.069	3	126.7540	0.005	3	126.4652	0.337	4	126.4652	0.337	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.5990	0.000	1	125.5990	0.000	1	126.4652	0.337	4	126.4652	0.337	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(COs)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(COs)(H)	124.1980	0.000	1	124.1980	0.000	1	124.1980	0.000	1	124.1980	0.000	1	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CHO)(H)	122.6295	0.295	2	122.6295	0.087	2	123.0693	0.624	3	123.1873	0.472	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(COO)(H)	123.9490	0.000	1	123.9490	0.000	1	123.0693	0.624	3	123.1873	0.472	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6a]-3:C[5]-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[6a]C[6a]N[6a])(C[5]C[5,6]C[5])(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5,6]C[5])(H)	123.5410	0.000	1	123.5410	0.000	1	123.5410	0.000	1	123.1873	0.472	4	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	129.9187	0.656	3	129.9187	0.430	3	129.7786	1.677	5	129.7786	1.677	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:3:4:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	129.5685	2.388	2	129.5685	5.702	2	129.7786	1.677	5	129.7786	1.677	5	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]H)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[6]C[6]HO)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]H){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[6]C[6]HO)(C[5]C[5]C){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	123.0197	0.923	7	123.0197	0.851	7	123.0197	0.851	7	123.0197	0.851	7	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:3:3:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2)	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[6]N[6]HH)(C[5]C[5]C)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2){1|C<3>,1|N<3>,1|S<4>,6|H<1>}	C[5,6](C[5]N[5]HH)(C[6]C[6]HH)(C[6]N[6]HH)(C[5]C[5]C){1|C<3>,1|C<4>,2|H<1>,2|S<4>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	129.8207	0.262	3	129.8207	0.069	3	129.8207	0.069	3	129.8207	0.069	3	126.3971	8.616	300	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	3:2:4:4:	3:3:3:	C-3:C[5]-4:N[5]-2:	C[5]-3:O[5]-2:C-4:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]O[5]CC)(N[5]C[5])	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]O[5]CC)(N[5]C[5]){1|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5])	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.0140	0.000	1	123.0140	0.000	1	122.5640	0.405	2	124.3517	9.790	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5])	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]){1|N<2>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|N<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.1140	0.000	1	122.1140	0.000	1	122.5640	0.405	2	124.3517	9.790	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	4:3:1:1:	3:3:3:	C-3:C[5]-4:O[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(O[5]C[5])	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	127.9270	0.000	1	127.9270	0.000	1	127.9270	0.000	1	124.3517	9.790	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	4:3:2:1:	3:3:3:	C-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HO)(N[5]C[5])	C[5](C[5]C[5]HO)(C[5]N[5]C)(OC)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HO)(N[5]C[5]){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]C)(OC)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.4450	0.515	4	121.4450	0.265	4	121.4450	0.265	4	121.4450	0.265	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:2:	4:3:3:1:	3:3:3:	C-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5a]-3:C[5]-3:	C[5](CC[5a]C[6a])(C[5]C[5]CH)(N[5]C[5])	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5](CC[5a]C[6a])(C[5]C[5]CH)(N[5]C[5]){1|H<1>,2|C<3>}	C[5](C[5]C[5a]C[5]H)(C[5]N[5]C)(CC[6a]O)(H){3|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	119.7880	0.361	2	119.7880	0.130	2	119.7880	0.130	2	119.7880	0.130	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	2:3:2:2:	3:2:1:	C[5]-3:C[5]-4:C-3:	O[5]-2:C[5]-3:O-2:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO)	C[5](O[5]C[5,5])(C[5]C[5]C)(OC)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO){1|C<3>,1|C<4>}	C[5](O[5]C[5,5])(C[5]C[5]C)(OC)2{1|C<4>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	2:3:4:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	S[5]-2:C[5]-3:C-4:C-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[5,5]C)(C[5]S[5]CC)(CHH)	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5,5]C)(C[5]S[5]CC)(CHH){1|C<3>,1|C<4>}	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC){1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(H)2	123.0900	0.000	1	123.0900	0.000	1	123.0900	0.000	1	123.0900	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	2:4:3:4:	3:4:1:	C[5]-3:C[5]-4:C-3:	O[5]-2:C-4:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCH)	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(CC[5]HH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCH){1|C<4>,1|O<2>}	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2)(CC[5]HH)(H)	128.2580	0.000	1	128.2580	0.000	1	128.2580	0.000	1	128.2580	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:1:1:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH)	C[5](C[5]N[5]C)(O[5]C[5])(H)2	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH){1|Mn<6>,2|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(H)2{1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5])(H)2	131.1770	0.000	1	130.3080	1.510	2	130.3080	1.510	2	130.3080	1.510	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:1:1:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH)	C[5](C[5]N[5]C)(O[5]C[5])(H)2	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH){1|S<1>,2|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5])(H)2	129.4390	0.000	1	130.3080	1.510	2	130.3080	1.510	2	130.3080	1.510	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO)	C[5](C[5]C[5]C)(S[5]C[5])(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:3:1:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:N-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HN)(CHH)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H)	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HN)(CHH){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(NHS)(H){2|C<3>}	C(C[5]C[5,6a]C[5])(H)2	124.0950	0.000	1	124.0950	0.000	1	124.0950	0.000	1	124.0950	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:3:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CC[6a]H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CCC)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CC[6a]H){3|C<3>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CCC)(H){2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	125.8140	0.000	1	125.8140	0.000	1	125.8140	0.000	1	125.8140	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-3:C-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CC[6a]2)	C[5](C[5]N[5]C)(O[5]C[5])(COO)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CC[6a]2){1|H<1>,3|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(COO)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	127.3300	0.000	1	127.3300	0.000	1	127.3300	0.000	1	127.3300	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:2:	3:3:3:	C-3:C[5]-4:N[5]-3:	C[5]-3:O[5]-2:C-4:O-2:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]O[5]CO)(N[5]C[5]Zn)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]O[5]CO)(N[5]C[5]Zn){1|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.7770	0.000	1	126.7770	0.000	1	126.7770	0.000	1	126.7770	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]2)(C[5]O[5]CC)(CHH)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]O[5]CC)(CHH){1|C<3>,1|N<3>,1|S<2>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2{2|C<3>}	C(C[5]C[5,6a]C[5])(H)2	124.1840	0.000	1	124.1840	0.000	1	124.1840	0.000	1	126.4725	3.457	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]O[5]CC)(CHH)	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(CH3)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(H)2	125.7600	0.000	1	125.7600	0.000	1	127.2353	1.693	3	126.4725	3.457	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(H)2	127.7260	0.000	1	127.7260	0.000	1	127.2353	1.693	3	126.4725	3.457	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH)	C[5](C[5]N[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	C[5](C[5]N[5]C)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(H)2	128.2200	0.000	1	128.2200	0.000	1	127.2353	1.693	3	126.4725	3.457	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CC[6a]H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CC[6a]H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	121.7375	0.298	2	121.7375	0.089	2	125.5017	18.941	4	125.5017	18.941	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CC[6a]H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CHHO)(CH3)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CC[6a]H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CHHO)(CH3){2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	129.2660	0.235	2	129.2660	0.055	2	125.5017	18.941	4	125.5017	18.941	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:2:4:4:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:P[6]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CP[6]H)	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CP[6]H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)2{2|C<3>}	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	121.5960	0.000	1	121.5960	0.000	1	121.5960	0.000	1	121.5960	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(H)2	125.0880	0.000	1	125.0880	0.000	1	125.0880	0.000	1	127.3058	3.183	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:1:1:	N[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:Cl-1:H-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]C)(H)2	C(C[5]N[5,6a]C[5])(Cl)(H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]N[5,6a]C[5])(Cl)(H)	127.4830	0.000	1	127.4830	0.000	1	127.4830	0.000	1	127.3058	3.183	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:1:1:	N[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2	C(C[5]N[5,6a]C[5])(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH){1|O<1>,1|S<4>,2|N<2>}	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,6a]C[5])(H)2	126.7640	0.000	1	126.7640	0.000	1	126.7640	0.000	1	127.3058	3.183	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:1:1:	N[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:I-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2	C(C[5]N[5,6a]C[5])(H)(I)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI){1|O<1>,1|S<4>,2|N<2>}	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,6a]C[5])(H)(I)	127.1560	0.000	1	127.1560	0.000	1	127.1560	0.000	1	127.3058	3.183	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]N[5]C)(N[5]C[5]H)(H)2	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH){1|Mn<6>,1|H<1>,2|C<3>}	C[5](C[5]N[5]C)(N[5]C[5]H)(H)2{1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5])(H)2	130.0380	0.000	1	130.0380	0.000	1	130.0380	0.000	1	127.3058	3.183	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	120.0860	0.000	1	120.0860	0.000	1	120.0860	0.000	1	121.1305	2.182	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO){1|C<4>,4|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]C)(H)2{3|C<3>}	C(C[5]C[5]2)(OC)(O)	122.1750	0.000	1	122.1750	0.000	1	122.1750	0.000	1	121.1305	2.182	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)2(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2)2(H)	124.9640	0.000	1	124.9640	0.000	1	124.9640	0.000	1	119.5640	10.554	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O){1|O<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.2140	1.386	4	118.2140	1.922	4	118.2140	1.922	4	119.5640	10.554	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:3:3:	C-3:C[5]-4:N[5]-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Ir)	C[5](C[5]C[5]H)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Ir){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(C[5]N[5]C)(H)2{1|Ir<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.7630	0.000	1	125.7630	0.000	1	125.7630	0.000	1	124.0613	4.870	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:3:3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	124.8530	0.000	1	124.8530	0.000	1	124.8530	0.000	1	124.0613	4.870	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[3,5]O)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CHH)	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C){1|O<1>,2|C<4>}	C[5](C[5]C[3,5]O)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CHH)	121.5680	0.000	1	121.5680	0.000	1	121.5680	0.000	1	124.0613	4.870	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCH){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(CCHH)(H)	126.5490	0.000	1	126.5490	0.000	1	126.5490	0.000	1	126.5490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:2:3:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:C[6a]-3:O[5]-2:N-3:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]N)(CHH)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH)	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]N)(CHH){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(NCH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5])(H)2	124.9360	0.000	1	124.9360	0.000	1	124.9360	0.000	1	124.9360	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:2:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CC[6a]H){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(CC[6a]C){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	126.9340	1.981	4	126.9340	3.924	4	126.9340	3.924	4	126.9340	3.924	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O){4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(CC[6a]O)(H){4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	126.2960	0.000	1	126.2960	0.000	1	126.2960	0.000	1	120.4565	18.213	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[6a]-3:N[5]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O){1|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.5100	2.142	3	118.5100	4.586	3	118.5100	4.586	3	120.4565	18.213	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:3:3:	C[5,6a]-3:C[5]-4:C-3:	N[5]-3:C[5]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5]H)(CC[5a]C[6a])	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5]H)(CC[5a]C[6a]){1|H<1>,5|C<3>}	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,6|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.4440	0.000	1	123.4440	0.000	1	123.4440	0.000	1	123.9513	3.634	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HN)(CC[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HN)(CC[6a]C){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	122.3500	0.000	1	122.3500	0.000	1	122.3500	0.000	1	123.9513	3.634	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:3:3:	N[5]-3:C[5]-4:C-3:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H){1|H<1>,4|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	126.0600	0.000	1	126.0600	0.000	1	126.0600	0.000	1	123.9513	3.634	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:1:	3:4:4:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCC)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[5]H)(H)	C(C[5]C[5,5]C[5])(CH3)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCC){1|C<3>,1|C<4>,2|O<1>}	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[5]H)(H){2|C<3>}	C(C[5]C[5,5]C[5])(CH3)2	123.3130	0.000	1	123.3130	0.000	1	123.3130	0.000	1	123.3130	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:3:	3:2:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO){4|C<3>}	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO){1|C<3>,1|N<3>}	C(C[5]C[5,6]C[5])(OC)(O)	122.8790	0.000	1	122.8790	0.000	1	122.8790	0.000	1	123.2180	0.230	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:3:	3:2:1:	C[5]-3:C[5]-4:C-3:	N[5]-3:C[5]-3:C-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO){3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2{5|C<3>}	C(C[5]C[5]2)(OC)(O)	123.5570	0.000	1	123.5570	0.000	1	123.5570	0.000	1	123.2180	0.230	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C[6a]-3:N-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CC[6a]H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CC[6a]H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	125.2465	5.212	2	125.2465	27.166	2	125.2465	27.166	2	125.2465	27.166	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:3:3:	3:4:3:	N[5,6]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:C-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO)	C(C[5]N[5,6]C[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO){1|C<3>,1|N<3>}	C(C[5]N[5,6]C[5])(CH3)(CCH)	126.1940	0.000	1	126.1940	0.000	1	126.1940	0.000	1	126.1940	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:1:	3:3:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CH)(CC[6a]O){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H){1|C<4>,1|N<3>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	132.4060	0.000	1	132.4060	0.000	1	132.4060	0.000	1	132.4060	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:1:	3:3:2:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C[6a]-3:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:2:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(CHHN)(OH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CHHN)(OH){1|C<3>,1|C<4>}	C(C[5]C[5]2)(OC)(O)	123.8770	0.711	2	123.8770	0.506	2	123.8770	0.506	2	123.8770	0.506	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:2:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC){1|H<1>,3|C<3>}	C(C[5]C[5]2)(CCH)(H)	121.3840	0.000	1	121.3840	0.000	1	122.4335	2.203	2	122.4335	2.203	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:2:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC){1|H<1>,3|C<3>}	C(C[5]C[5]2)(CCH)(H)	123.4830	0.000	1	123.4830	0.000	1	122.4335	2.203	2	122.4335	2.203	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:3:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO){1|C<4>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	C(C[5]C[5]2)(OC)(O)	119.4140	0.000	1	119.4140	0.000	1	119.4140	0.000	1	119.4140	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:3:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO)	C(C[5]C[5]2)(CBrC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCH){1|H<1>,3|C<3>}	C[5](C[5]C[5]C)(C[5]C[5]H)(CH3)(CCO){2|C<3>}	C(C[5]C[5]2)(CBrC)(H)	123.8270	0.000	1	123.8270	0.000	1	123.8270	0.000	1	123.8270	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:4:	3:1:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CHH)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CHH){1|C<3>,1|C<4>,2|O<1>}	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2{2|C<3>}	C(C[5]C[5,5]C[5])(H)2	126.8477	0.716	4	126.8477	0.513	4	126.8477	0.513	4	126.8477	0.513	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:4:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)2{1|C<3>,1|C<4>}	C(C[5]C[5]2)(OC)(O)	122.3900	0.000	1	122.3900	0.000	1	122.3900	0.000	1	122.3900	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:4:	3:2:2:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-2:C-2:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCC)	C[5](C[5]C[5,5]C)2(CH3)2	C(C[5]C[5,5]C[5])(CN)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCC){1|C<3>,3|C<4>}	C[5](C[5]C[5,5]C)2(CH3)2{2|C<3>}	C(C[5]C[5,5]C[5])(CN)2	123.0320	1.158	2	123.0320	1.342	2	123.0320	1.342	2	123.0320	1.342	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:4:	3:3:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCH)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2	C(C[5]C[5,5]C[5])(CC[5]H)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCH){1|C<3>,1|C<4>,2|O<1>}	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2{2|C<3>}	C(C[5]C[5,5]C[5])(CC[5]H)(H)	121.5690	0.000	1	121.5690	0.000	1	121.5690	0.000	1	121.5690	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	3:3:4:4:	3:4:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CC[5]H)	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2	C(C[5]C[5,5]C[5])(C[5]C[5]2H)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CC[5]H){1|C<3>,1|C<4>,2|O<1>}	C[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CH3)2{2|C<3>}	C(C[5]C[5,5]C[5])(C[5]C[5]2H)(H)	131.0370	0.000	1	131.0370	0.000	1	131.0370	0.000	1	131.0370	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:1:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHH){2|H<1>,4|C<4>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5])(H)2	123.3750	0.000	1	123.3380	0.003	2	123.3380	0.003	2	125.9749	4.367	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:1:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHH){3|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5])(H)2	123.3010	0.000	1	123.3380	0.003	2	123.3380	0.003	2	125.9749	4.367	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHH){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(H)2	125.7295	0.302	2	125.7295	0.091	2	125.7295	0.091	2	125.9749	4.367	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:1:1:	N[3,5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH)	C[5](C[5]C[3,5]HH)(C[5]N[3,5]C)(H)2	C(C[5]N[3,5]C[5])(H)2	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH){1|C<3>,4|H<1>}	C[5](C[5]C[3,5]HH)(C[5]N[3,5]C)(H)2{1|C<4>,1|H<1>}	C(C[5]N[3,5]C[5])(H)2	128.8065	0.156	2	128.8065	0.024	2	128.8065	0.024	2	125.9749	4.367	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH){2|C<2>,2|C<3>}	C[5](C[5]C[5,5]CC)(C[5]N[5]C)(H)2{3|C<3>}	C(C[5]C[5]N[5])(H)2	126.0255	0.620	2	126.0255	0.385	2	126.0255	0.385	2	125.9749	4.367	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO){1|C<2>,1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5])(OC)(O)	121.4232	0.152	4	121.4232	0.023	4	121.4232	0.023	4	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO)	C[5](C[5]N[5,6]CH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO){1|H<1>,4|C<3>}	C[5](C[5]N[5,6]CH)(C[5]C[5,6]C)(H)2{2|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	119.6200	0.000	1	119.6200	0.000	1	122.7590	19.707	2	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO)	C[5](C[5]N[5,6]CH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[5]N[5,6]CH)(C[5]C[5,6]C)(H)2{2|C<3>}	C(C[5]C[5,6]C[5])(OC)(O)	125.8980	0.000	1	125.8980	0.000	1	122.7590	19.707	2	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	119.7520	0.000	1	119.7520	0.000	1	120.5980	0.749	4	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO){2|C<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,2|C<2>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	121.3320	0.000	1	121.3320	0.000	1	120.5980	0.749	4	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|S<4>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,1|S<4>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	119.9520	0.000	1	119.9520	0.000	1	120.5980	0.749	4	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|C<4>,1|S<4>,3|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	121.3560	0.000	1	121.3560	0.000	1	120.5980	0.749	4	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO){4|C<3>}	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	121.8065	1.042	2	121.8065	1.085	2	121.8065	1.085	2	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO){2|C<2>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(H)2{2|C<2>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	118.0370	0.000	1	118.0370	0.000	1	120.8790	16.154	2	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO)	C[5](C[5]O[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO){4|C<3>}	C[5](C[5]O[5]CC)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]2)(OC)(O)	123.7210	0.000	1	123.7210	0.000	1	120.8790	16.154	2	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	S[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO)	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO){2|C<4>,2|O<1>}	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(OC)(O)	120.4880	0.000	1	120.4880	0.000	1	120.4880	0.000	1	121.2975	3.363	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,5a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]C)(H)2	C(C[5]C[5,5a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]C)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,5a]C[5])(C[6a]C[6a]2)(H)	129.6560	0.000	1	129.6560	0.000	1	129.6560	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	127.9450	0.881	2	127.9450	0.776	2	129.6488	2.659	5	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	130.6930	0.365	2	130.6930	0.133	2	129.6488	2.659	5	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]N[5,6a]HH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]HH)(C[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	130.9680	0.000	1	130.9680	0.000	1	129.6488	2.659	5	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N[6]-3:H-1:	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H)	C[5](C[5]N[5,6a]HH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(N[6]C[6]2)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H){2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]HH)(C[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,6a]C[5])(N[6]C[6]2)(H)	133.5750	0.000	1	133.5750	0.000	1	133.5750	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	P[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CC[6a]H)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	125.0700	0.000	1	125.0700	0.000	1	125.0700	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2)(CCH)(H)	119.5670	0.000	1	119.5670	0.000	1	120.7000	2.567	2	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCH){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]2)(CCH)(H)	121.8330	0.000	1	121.8330	0.000	1	120.7000	2.567	2	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2)(CCC)(O)	116.7770	0.000	1	116.7770	0.000	1	116.7770	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CC[6a]H){2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]C)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.2805	0.145	2	132.2805	0.021	2	130.7137	7.375	3	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]H){1|C<4>,1|S<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	127.5800	0.000	1	127.5800	0.000	1	130.7137	7.375	3	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	121.5780	0.000	1	121.5780	0.000	1	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	122.3510	0.000	1	122.3510	0.000	1	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]O){1|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)2{4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.8900	0.000	1	120.8900	0.000	1	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O){1|C<4>,3|C<3>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(H)2{3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.6410	0.000	1	120.6410	0.000	1	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2{3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	121.9420	0.000	1	121.9420	0.000	1	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O){1|H<1>,3|C<3>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2{1|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	121.7525	0.158	2	121.7525	0.025	2	121.5581	0.361	7	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]N[5,6]C)(H)2	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CC[6a]H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]N[5,6]C)(H)2{2|C<4>,4|H<1>}	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	130.2590	0.000	1	130.2590	0.000	1	130.2590	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(COO)(H)	127.0965	0.861	2	127.0965	0.741	2	127.0965	0.741	2	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	131.6870	0.000	1	131.6870	0.000	1	131.6870	0.000	1	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2{1|H<1>,2|C<3>}	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(H)	129.3830	0.000	2	129.3830	0.000	2	129.3830	0.000	2	126.3954	22.562	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:2:	N[5,5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:O-2:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C)(H)2	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C)(H)2{1|C<4>,3|C<3>}	C(C[5]N[5,5]C[5])(COO)(OSi)	127.0170	0.051	2	127.0170	0.003	2	127.0170	0.003	2	125.6785	2.611	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:2:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C-2:	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C){2|C<4>,5|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	124.3400	0.815	2	124.3400	0.664	2	124.3400	0.664	2	125.6785	2.611	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C[5]-4:N[5]-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Fe)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Fe){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.9825	0.476	4	122.9825	0.226	4	122.9824	0.170	5	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C-3:C[5]-4:N[5]-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Ni)	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]HH)(N[5]C[5]Ni){1|C<4>,1|H<1>,1|N<2>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2{1|Ni<4>,1|N<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.9820	0.000	1	122.9820	0.000	1	122.9824	0.170	5	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5,5a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]2)	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]C)(H)2	C(C[5]C[5,5a]C[5])(C[6a]C[6a]2)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]2){1|C<4>,2|H<1>,2|N<2>}	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]C)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,5a]C[5])(C[6a]C[6a]2)2	126.6970	0.000	1	126.6970	0.000	1	126.6970	0.000	1	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]C){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	127.1410	0.000	1	127.1410	0.000	1	127.1410	0.000	1	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]2)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]2){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)2	126.8710	0.000	1	126.8710	0.000	1	126.8710	0.000	1	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(CC[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]C){1|C<3>,2|B<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	C(CC[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)	122.4030	0.000	1	122.4030	0.000	1	122.4030	0.000	1	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[6a]H)(CNO)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(CC[6a]H)(CNO)	121.9980	0.000	1	121.9980	0.000	1	121.9980	0.000	1	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CC[6a]C){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	120.3980	0.000	1	120.3980	0.000	1	123.1485	15.131	2	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	125.8990	0.000	1	125.8990	0.000	1	123.1485	15.131	2	123.8599	4.922	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCl3)(O)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO){2|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(CCl3)(O)	127.1460	0.000	1	127.1460	0.000	1	125.0085	9.138	2	125.0085	9.138	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CHHO)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]2)(CHHO)(O)	122.8710	0.000	1	122.8710	0.000	1	125.0085	9.138	2	125.0085	9.138	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:3:	C[5,6]-3:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5])(CH3)(CCH)	120.7905	0.047	2	120.9423	0.070	3	120.9423	0.070	3	123.0902	18.501	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:3:	C[5,6]-3:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5])(CH3)(CCH)	121.2460	0.000	1	120.9423	0.070	3	120.9423	0.070	3	123.0902	18.501	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:3:	N[5,5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C)(H)2	C(C[5]N[5,5]C[5])(CCHH)(COO)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C)(H)2{1|C<4>,3|C<3>}	C(C[5]N[5,5]C[5])(CCHH)(COO)	129.5340	0.000	1	129.5340	0.000	1	129.5340	0.000	1	123.0902	18.501	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:2:1:	3:4:3:	C[5,6]-3:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC)	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]C[5,6]C)(OH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)(CCH)	121.1870	0.000	1	121.1870	0.000	1	121.1870	0.000	1	121.1870	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:2:2:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-2:C-2:	C[5]-3:C[6a]-3:I-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]I)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]C)(CN)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(I)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]I){1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]C)(CN)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(I)	122.7380	0.000	1	122.7380	0.000	1	122.7380	0.000	1	122.7380	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:2:4:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(CHH)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(CHH){2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(O[5]C[5,6a])(CH3){1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5])(H)2	124.9600	0.000	1	124.9600	0.000	1	124.9600	0.000	1	124.9600	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:1:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:O-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CHO)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCC)(H)	C(C[5]C[5,6]C[5])(H)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CHO){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CCC)(H){3|C<4>}	C(C[5]C[5,6]C[5])(H)(O)	123.2270	0.000	1	123.2270	0.000	1	123.2270	0.000	1	124.3310	2.438	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5])(H)2	125.4350	0.000	1	125.4350	0.000	1	125.4350	0.000	1	124.3310	2.438	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[4,5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C[6a]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO)	C[5](C[5]C[4,5]HS)(C[5]C[4,5]C)(C[6a]C[6a]2)(H)	C(C[5]C[4,5]C[5])(OC)(O)	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[4,5]HS)(C[5]C[4,5]C)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[4,5]C[5])(OC)(O)	118.2170	0.000	1	118.2170	0.000	1	118.2170	0.000	1	118.2170	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCH)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]C)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCH){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]C)(CCH)(H){1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5])(CCH)(H)	121.8535	0.438	2	121.8535	0.192	2	121.8535	0.192	2	123.1208	2.583	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|C<2>,4|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H){2|C<3>}	C(C[5]C[5]2)(CCH)(H)	122.3625	0.162	2	122.3625	0.026	2	122.3625	0.026	2	123.1208	2.583	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|O<1>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(CCH)(H){1|O<1>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	124.8910	0.000	1	124.8910	0.000	1	125.1465	0.131	2	123.1208	2.583	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|H<1>,1|N<2>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCH)(H){1|N<2>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	125.4020	0.000	1	125.4020	0.000	1	125.1465	0.131	2	123.1208	2.583	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[6a]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(CCH)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(CCH){1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|S<4>,3|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5])(CH3)(H)	126.5040	1.553	2	126.5040	2.411	2	126.5040	2.411	2	128.9742	6.461	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]N[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){1|S<1>,2|C<3>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|C<3>,1|S<1>,4|C<4>}	C(C[5]C[5]N[5])(CCCH)(H)	131.0730	0.000	1	130.9463	2.534	3	130.2092	3.862	4	128.9742	6.461	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]N[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){1|S<1>,2|C<3>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,1|S<1>,4|C<3>}	C(C[5]C[5]N[5])(CCCH)(H)	130.8830	2.246	2	130.9463	2.534	3	130.2092	3.862	4	128.9742	6.461	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]N[5])(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,5|C<3>}	C(C[5]C[5]N[5])(CCHH)(H)	127.9980	0.000	1	127.9980	0.000	1	130.2092	3.862	4	128.9742	6.461	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:2:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN){2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	128.0610	0.000	1	128.0610	0.000	1	128.0610	0.000	1	128.0610	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]H)	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2{4|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)	130.4560	0.000	1	130.4560	0.000	1	130.4560	0.000	1	128.6905	6.234	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:I-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]I)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(I)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]I){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2{2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(I)	126.9250	0.000	1	126.9250	0.000	1	126.9250	0.000	1	128.6905	6.234	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	126.4735	1.444	4	126.4735	2.086	4	126.4735	2.086	4	127.1584	3.910	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]2){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	129.8980	0.000	1	129.8980	0.000	1	129.8980	0.000	1	127.1584	3.910	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>}	C(C[5]C[5]2)(OC)(O)	121.4770	0.000	1	121.4770	0.000	1	120.3535	2.525	2	120.3535	2.525	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO)	C[5](C[5]S[5]HH)(C[5]C[5]C)(CSiHH)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(C[5]C[5]C)(CSiHH)(H){1|C<3>}	C(C[5]C[5]2)(OC)(O)	119.2300	0.000	1	119.2300	0.000	1	120.3535	2.525	2	120.3535	2.525	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H){2|C<4>,4|C<3>}	C(C[5]C[5]N[5])(COO)(H)	129.5980	0.000	1	129.5980	0.000	1	129.5980	0.000	1	129.5980	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:2:	3:3:4:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-3:C[6a]-3:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]C)	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]C){1|H<1>,1|N<2>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH){2|C<3>}	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	131.1240	0.000	1	131.1240	0.000	1	131.1240	0.000	1	131.1240	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(O)2	123.4890	0.000	1	123.4890	0.000	1	123.1560	0.222	2	123.1560	0.222	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(O)2	122.8230	0.000	1	122.8230	0.000	1	123.1560	0.222	2	123.1560	0.222	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:4:	3:2:2:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(OLi)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(OLi)2	123.9430	0.000	1	123.9430	0.000	1	123.9430	0.000	1	123.9430	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:3:4:4:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CCH)(O)	125.7705	2.829	2	125.7705	8.004	2	125.7705	8.004	2	125.7705	8.004	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	3:4:3:	4:4:3:1:	4:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C-4:C[5]-3:H-1:	C[6]-4:C[5]-3:O-1:	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O)	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O){2|C<3>,2|C<4>}	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H){1|C<3>}	C(C[6]C[6]2C)(C[5]C[5]2)(O)	126.0650	0.000	1	126.0650	0.000	1	126.0650	0.000	1	126.0650	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	2:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	O[5]-2:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CC[6a]H)	C[5](O[5]C[5,6])(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CC[6a]H){1|C<4>,1|O<2>}	C[5](O[5]C[5,6])(C[5]O[5]C)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	128.8380	0.000	1	128.8380	0.000	1	128.8380	0.000	1	128.8380	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHH)	C[5](C[5]O[5]C)(N[5]C[5])(H)2	C(C[5]C[5]O[5])(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHH){1|C<3>}	C[5](C[5]O[5]C)(N[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]O[5])(H)2	132.7340	0.000	1	132.7340	0.000	1	132.7340	0.000	1	127.4568	7.434	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:1:1:	C[5]-4:S[5]-2:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]C[5])(CHH)	C[5](C[5]S[5]C)(N[5]C[5])(H)2	C(C[5]C[5]S[5])(H)2	C[5](C[5]N[5]HH)(S[5]C[5])(CHH){1|N<3>}	C[5](C[5]S[5]C)(N[5]C[5])(H)2{1|N<3>}	C(C[5]C[5]S[5])(H)2	126.4014	0.969	5	126.4014	0.938	5	126.4014	0.938	5	127.4568	7.434	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]HH)(S[5]C[5])(CC[6a]H)	C[5](C[5]S[5]C)(O[5]C[5])(H)2	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]HH)(S[5]C[5])(CC[6a]H){1|N<2>}	C[5](C[5]S[5]C)(O[5]C[5])(H)2{1|N<2>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	125.4280	0.000	1	125.4280	0.000	1	125.4280	0.000	1	125.4280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:3:3:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]2)	C[5](C[5]O[5]C)(N[5]C[5])(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)2	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]2){1|C<4>}	C[5](C[5]O[5]C)(N[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)2	131.4190	0.000	1	131.4190	0.000	1	131.4190	0.000	1	131.4190	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:B-4:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CBH)	C[5](C[5]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]O[5])(BC[6a]3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBH){1|N<3>}	C[5](C[5]O[5]C)(O[5]C[5])(H)2{1|N<3>}	C(C[5]C[5]O[5])(BC[6a]3)(H)	136.7970	0.387	2	136.7970	0.150	2	136.7970	0.150	2	135.4517	5.505	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCH)	C[5](C[5]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]O[5])(CHHO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCH){1|O<1>}	C[5](C[5]O[5]C)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5])(CHHO)(H)	132.7610	0.000	1	132.7610	0.000	1	132.7610	0.000	1	135.4517	5.505	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:4:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHH)	C[5](C[5]O[5]C)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5])(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHH){1|O<1>}	C[5](C[5]O[5]C)(O[5]C[5])(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5])(H)2	131.6020	0.000	1	131.6020	0.000	1	131.7970	0.076	2	131.7970	0.076	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:4:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHH)	C[5](C[5]O[5]C)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5])(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHH){1|O<1>}	C[5](C[5]O[5]C)(O[5]C[5])(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]O[5])(H)2	131.9920	0.000	1	131.9920	0.000	1	131.7970	0.076	2	131.7970	0.076	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:4:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CC[6a]H){1|C<3>,1|C<4>}	C[5](C[5]O[5]C)(O[5]C[5])(CH3)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	128.7940	0.000	1	127.9220	1.521	2	127.9220	1.521	2	127.9220	1.521	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:4:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CC[6a]H){1|O<1>}	C[5](C[5]O[5]C)(O[5]C[5])(CH3)2{1|O<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	127.0500	0.000	1	127.9220	1.521	2	127.9220	1.521	2	127.9220	1.521	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:2:4:4:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-2:C-4:C-4:	C[5]-3:C-4:H-1:	C[5](C[5]N[5]CC)(O[5]C[5])(CCH)	C[5](C[5]O[5]C)(N[5]C[5])(CH3)2	C(C[5]C[5]O[5])(CCFF)(H)	C[5](C[5]N[5]CC)(O[5]C[5])(CCH){1|C<3>}	C[5](C[5]O[5]C)(N[5]C[5])(CH3)2{1|C<3>}	C(C[5]C[5]O[5])(CCFF)(H)	130.8700	0.000	1	130.8700	0.000	1	130.8700	0.000	1	130.8700	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:I-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHI)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5])(H)(I)	C[5](C[5]N[5]HH)(O[5]C[5])(CHI){1|C<4>,1|N<2>}	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|N<2>}	C(C[5]C[5]O[5])(H)(I)	132.3095	0.532	2	132.3095	0.284	2	132.3095	0.284	2	128.5305	19.192	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:1:1:	C[5]-4:S[5]-2:C-3:	N[5,5a]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]C)(H)2	C(C[5]C[5]S[5])(H)2	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH){1|C<3>,1|N<2>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]C)(H)2{1|N<2>,2|C<3>}	C(C[5]C[5]S[5])(H)2	124.7515	0.411	2	124.7515	0.169	2	124.7515	0.169	2	128.5305	19.192	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:Se-2:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5])(SeC[6a])(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH){1|C<4>,1|O<1>}	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5])(SeC[6a])(H)	130.7675	0.906	2	130.7675	0.820	2	130.7675	0.820	2	130.7675	0.820	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>}	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	131.4697	2.787	3	131.4697	7.767	3	132.0300	6.434	4	130.0462	24.503	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H){1|H<1>,1|O<1>}	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2{1|O<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	133.7110	0.000	1	133.7110	0.000	1	132.0300	6.434	4	130.0462	24.503	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H){1|C<4>,1|N<2>}	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	122.1110	0.000	1	122.1110	0.000	1	122.1110	0.000	1	130.0462	24.503	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:3:4:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C){1|C<4>,1|O<1>}	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CH3)	132.0877	0.422	4	132.0877	0.178	4	132.0877	0.178	4	132.0877	0.178	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:B-4:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CBH)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5])(BC[6a]3)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CBH){2|C<4>}	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|C<4>}	C(C[5]C[5]O[5])(BC[6a]3)(H)	136.1010	0.000	1	136.1010	0.000	1	135.6955	0.329	2	135.6955	0.329	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:B-4:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CBH)	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2	C(C[5]C[5]O[5])(BC[6a]3)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CBH){1|H<1>,1|N<3>}	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2{1|N<3>}	C(C[5]C[5]O[5])(BC[6a]3)(H)	135.2900	0.000	1	135.2900	0.000	1	135.6955	0.329	2	135.6955	0.329	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:1:1:	3:4:2:	C[5]-4:S[5]-2:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:N-2:	C[5](C[5]C[5]HH)(S[5]C[5])(CCN)	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2	C(C[5]C[5]S[5])(CCCH)(NN)	C[5](C[5]C[5]HH)(S[5]C[5])(CCN){2|H<1>}	C[5](C[5]C[5]H)(C[5]S[5]C)(H)2{1|H<1>}	C(C[5]C[5]S[5])(CCCH)(NN)	129.0700	0.000	1	129.0700	0.000	1	129.0700	0.000	1	129.0700	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:2:1:	3:2:2:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:S-2:N-2:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]N[5]C)(O[5]C[5])(H)	C(C[5]C[5]N[5])(SC[6a])(NC)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CNS){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]C)(O[5]C[5])(H){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(SC[6a])(NC)	121.7170	0.000	1	121.7170	0.000	1	121.7170	0.000	1	121.7170	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(OH)(H)	C(C[5]C[5]O[5])(CHHO)(H)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(OH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]O[5])(CHHO)(H)	129.2260	0.000	1	129.2260	0.000	1	129.2260	0.000	1	129.2260	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:2:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CCH)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(O[5]C[5])(CF3)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CCH){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]C)(O[5]C[5])(CF3){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]O[5])(COO)(H)	130.0500	0.665	2	130.0500	0.442	2	130.0500	0.442	2	130.0500	0.442	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	127.8883	0.943	3	127.8883	0.889	3	127.8883	0.889	3	126.5827	13.523	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C[5](C[5]C[5]C)(C[5]S[5]C)(CCH)(H)	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(C[5]S[5]C)(CCH)(H){1|C<4>}	C(C[5]C[5]S[5])(CCH)(H)	121.8000	0.000	1	121.8000	0.000	1	121.8000	0.000	1	126.5827	13.523	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:I-1:	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CC[6a]I)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(I)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CC[6a]I){1|S<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H){1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(I)	131.3440	0.000	1	131.3440	0.000	1	131.3440	0.000	1	126.5827	13.523	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H){1|C<4>,1|N<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H){1|N<2>,2|C<3>,2|H<1>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	122.6870	0.000	1	122.6870	0.000	1	122.6870	0.000	1	126.5827	13.523	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C-4:I-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]O[5])(CHHO)(I)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI){1|N<3>,1|S<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]O[5])(CHHO)(I)	131.0750	0.000	1	131.0750	0.000	1	131.0750	0.000	1	131.0750	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:2:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5,6]-3:C[5]-3:C-3:O-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CC[6a]H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CC[6a]H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH){1|O<1>,2|C<4>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	126.4660	0.000	1	126.4660	0.000	1	126.4660	0.000	1	123.7203	7.524	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:2:	3:3:1:	C[5]-4:S[5]-2:C-3:	N[5,5a]-3:C[6a]-3:C[5]-3:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH)	C[5](N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]S[5]C)(OH)	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH){2|C<3>,2|N<2>}	C[5](N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]S[5]C)(OH){1|N<2>,2|H<1>,3|C<3>}	C(C[5]C[5]S[5])(CC[6a]O)(H)	122.3475	1.934	2	122.3475	3.740	2	122.3475	3.740	2	123.7203	7.524	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:3:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(CCHH)	C(C[5]C[5]N[5])(CCHH)(O)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(CCHH){3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(CCHH)(O)	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C[5]-3:C-4:O-2:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OC){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.4720	0.000	1	121.4720	0.000	1	121.4000	0.010	2	121.4000	0.010	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C[5]-3:C-4:O-2:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(C[5]N[5]C)(CH3)(OH){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.3280	0.000	1	121.3280	0.000	1	121.4000	0.010	2	121.4000	0.010	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:3:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CHH)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO)	C(C[5]C[5]O[5])(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CHH){1|C<3>,1|C<4>}	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CH3)(CCO){1|C<4>,2|C<3>}	C(C[5]C[5]O[5])(H)2	129.0190	0.000	1	129.0190	0.000	1	129.0190	0.000	1	129.0190	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	120.8230	0.000	1	120.8230	0.000	1	122.8295	4.969	6	124.6962	11.046	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	123.9237	1.863	4	123.9237	3.469	4	122.8295	4.969	6	124.6962	11.046	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{3|C<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	120.4590	0.000	1	120.4590	0.000	1	122.8295	4.969	6	124.6962	11.046	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(N[5]N[5])(CCH)	C[5](C[5]N[5]C)2(CH3)2	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH){1|C<3>}	C[5](C[5]N[5]C)2(CH3)2	C(C[5]C[5]N[5])(CC[5]H)(H)	127.7090	0.000	1	128.4297	0.401	3	128.4297	0.401	3	124.6962	11.046	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(N[5]N[5])(CCH)	C[5](C[5]N[5]C)2(CH3)2	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH){1|C<4>}	C[5](C[5]N[5]C)2(CH3)2	C(C[5]C[5]N[5])(CC[5]H)(H)	128.7900	0.153	2	128.4297	0.401	3	128.4297	0.401	3	124.6962	11.046	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CHN)2	126.5394	0.583	5	126.5394	0.340	5	126.5394	0.340	5	127.9327	5.927	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:3:4:4:	3:3:3:	C[5]-4:O[5]-2:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[6a]-3:N-3:	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N)	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N){1|C<4>,1|O<1>}	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2{1|O<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	131.4160	0.482	2	131.4160	0.233	2	131.4160	0.233	2	127.9327	5.927	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:4:2:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-3:C-4:O[5]-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHH)	C[5](C[5]O[5]C)(CC[6a]HO)(O[5]C[5])(H)	C(C[5]C[5]O[5])(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHH){1|O<1>}	C[5](C[5]O[5]C)(CC[6a]HO)(O[5]C[5])(H){1|O<1>}	C(C[5]C[5]O[5])(H)2	132.6280	0.000	1	132.6280	0.000	1	132.6280	0.000	1	132.6280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H){2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	123.9280	0.000	1	123.9280	0.000	1	123.9280	0.000	1	123.9280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(CH3)(O)	125.2385	0.168	2	125.2385	0.028	2	125.3043	0.027	3	125.3043	0.027	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(CH3)(O)	125.4360	0.000	1	125.4360	0.000	1	125.3043	0.027	3	125.3043	0.027	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	3:4:3:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]C)(CH3)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CC[6a]H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]C)(CH3){1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(H)	127.4340	0.000	1	127.4340	0.000	1	127.4340	0.000	1	127.4340	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrH)	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrH){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5])(Br)(H)	130.5060	0.000	1	130.5060	0.000	1	130.5060	0.000	1	128.8180	14.669	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHH)	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHH){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5])(H)2	131.5140	0.000	1	131.5140	0.000	1	131.5140	0.000	1	128.8180	14.669	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:I-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHI)	C[5](C[5]C[5]HN)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(H)(I)	C[5](C[5]C[5]HH)(O[5]C[5])(CHI){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]C)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5])(H)(I)	124.4340	0.000	1	124.4340	0.000	1	124.4340	0.000	1	128.8180	14.669	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO)	C[5](C[5,5]C[5]2N[5])(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO){1|C<4>,2|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]N[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5])(OC)(O)	127.4160	0.000	1	127.4160	0.000	1	125.0505	11.191	2	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO)	C[5](C[5,5]C[5]N[5]O[5])(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO){1|C<3>,1|N<3>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]N[5]C)(H)2{1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]N[5])(OC)(O)	122.6850	0.000	1	122.6850	0.000	1	125.0505	11.191	2	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO)	C[5](C[5,6]C[6]2O[5])(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO){1|C<3>,1|C<4>}	C[5](C[5,6]C[6]2O[5])(C[5]N[5]C)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	126.9570	2.510	3	126.9570	6.299	3	126.9570	6.299	3	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2{1|H<1>}	C(C[5]C[5]N[5])(OC)(O)	125.0780	0.000	1	125.0780	0.000	1	123.6757	1.667	7	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<2>,1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5])(OC)(O)	122.9545	1.354	2	123.0216	0.601	5	123.6757	1.667	7	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5])(OC)(O)	123.0663	0.527	3	123.0216	0.601	5	123.6757	1.667	7	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]O[5])(COO)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(H)2{2|C<3>}	C(C[5]C[5]N[5])(OC)(O)	125.5440	0.000	1	125.5440	0.000	1	123.6757	1.667	7	124.7252	5.150	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(H)2{3|C<3>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	125.2013	0.801	6	125.2013	0.642	6	127.5317	6.251	12	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5])(CCC)(H)	129.8678	0.175	4	129.8678	0.031	4	127.5317	6.251	12	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[6a]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5])(CC[6a]C)(H)	129.8505	0.540	2	129.8505	0.291	2	127.5317	6.251	12	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]O[5])(CNO)	C[5](C[5]C[6a]O[5]C)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(NCH)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(CNO){1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]N[5]C)(H)2{2|C<3>}	C(C[5]C[5]N[5])(NCH)(O)	123.4260	0.000	1	123.4260	0.000	1	123.4260	0.000	1	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.9580	0.530	3	123.4497	9.089	4	123.4497	9.089	4	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]H){3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.9250	0.000	1	123.4497	9.089	4	123.4497	9.089	4	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CCH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CCH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]O[5])(COO)(H)	130.6935	0.892	2	130.6935	0.795	2	130.6935	0.795	2	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:Br-1:H-1:	C[5]-3:C-3:Br-1:	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC)	C[5](C[5]C[5]HH)(C[5]O[5]C)(Br)(H)	C(C[5]C[5]O[5])(COO)(Br)	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]C)(Br)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5])(COO)(Br)	129.2945	0.112	2	129.2945	0.013	2	129.2945	0.013	2	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCH)	C[5](C[5]C[5,5]HH)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]C)(H)2{2|C<3>}	C(C[5]C[5]O[5])(COO)(H)	131.8370	0.000	1	131.8370	0.000	1	131.4228	0.394	5	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C[5](C[5]C[5]2H)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]2H)(C[5]O[5]C)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]O[5])(COO)(H)	131.4890	0.713	3	131.4890	0.509	3	131.4228	0.394	5	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C[5](C[5]C[5]HH)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]C)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5])(CCO)(H)	130.8100	0.000	1	130.8100	0.000	1	131.4228	0.394	5	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5a]H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	132.7015	0.057	2	132.7015	0.003	2	132.7015	0.003	2	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(H)2{2|H<1>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(H)	123.7460	0.000	1	123.7460	0.000	1	123.7460	0.000	1	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:Se[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:I-1:	C[5](C[5]C[5]HH)(Se[5]C[5])(CC[6a]I)	C[5](C[5]C[5]HH)(C[5]Se[5]C)(H)2	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(I)	C[5](C[5]C[5]HH)(Se[5]C[5])(CC[6a]I){4|H<1>}	C[5](C[5]C[5]HH)(C[5]Se[5]C)(H)2{2|H<1>}	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(I)	128.3370	0.782	4	128.3370	0.611	4	128.3370	0.611	4	128.0967	10.797	33	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:3:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:N-3:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]N)	C[5](C[5]C[5]HH)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]N){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]C)(H)2{2|H<1>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCS)	127.4910	0.000	1	127.4910	0.000	1	127.4910	0.000	1	127.4910	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	122.7200	0.000	1	122.7200	0.000	1	125.6177	6.311	3	125.6177	6.311	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5a]C){1|S<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|S<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	127.0665	0.168	2	127.0665	0.028	2	125.6177	6.311	3	125.6177	6.311	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:1:1:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(H)2	C(C[5]C[5]O[5])(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5])(CH3)(H)	131.6640	0.000	1	131.6640	0.000	1	131.6640	0.000	1	131.6640	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:2:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6]HO)(O[5]C[5])(CHH)	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]C)(OH)(H)	C(C[5]C[5]O[5])(H)2	C[5](C[5]C[5,6]HO)(O[5]C[5])(CHH){1|O<1>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]C)(OH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5])(H)2	129.4260	0.000	1	129.4260	0.000	1	129.4260	0.000	1	129.4260	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:2:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCH)	C[5](C[5]C[5,6]HO)(C[5]O[5]C)(OC)(H)	C(C[5]C[5]O[5])(CC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCH){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,6]HO)(C[5]O[5]C)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5])(CC)(H)	127.3225	0.537	2	127.3225	0.288	2	127.3225	0.288	2	127.3225	0.288	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:2:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HO)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(OC)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HO)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(OC)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.6570	0.000	1	121.6570	0.000	1	121.6570	0.000	1	121.6570	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]N[5]C)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5])(OC)(O)	121.7560	0.000	1	121.7560	0.000	1	121.7560	0.000	1	124.5973	6.072	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]N[5])(COO)	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5])(COO){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H){1|H<1>}	C(C[5]C[5]N[5])(OC)(O)	125.8890	0.000	1	125.8890	0.000	1	125.8890	0.000	1	124.5973	6.072	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]N[5]C)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5])(OC[6])(O)	126.1470	0.000	1	126.1470	0.000	1	126.1470	0.000	1	124.5973	6.072	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5]C[5,5]CH)(N[5]N[5])(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5])(CC[6a]O){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]C)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	121.6690	0.000	1	121.6690	0.000	1	121.6690	0.000	1	122.8890	2.977	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C[5](C[5]C[5]CH)(C[5]S[5]C)(CCH)(H)	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]S[5]C)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]S[5])(CCH)(H)	124.1090	0.000	1	124.1090	0.000	1	124.1090	0.000	1	122.8890	2.977	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:4:1:	C[5]-4:S[5]-2:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H)	C(C[5]C[5]S[5])(CCCH)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H){2|N<2>,3|C<3>}	C(C[5]C[5]S[5])(CCCH)(H)	126.3460	0.000	1	126.3460	0.000	1	126.3460	0.000	1	126.3460	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:1:	3:4:4:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)	C[5](C[5]C[5]CH)(C[5]O[5]C)(CCH)(H)	C(C[5]C[5]O[5])(CCHH)(CH3)	C[5](C[5]C[5]CH)(O[5]C[5])(CCC){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]C)(CCH)(H){1|O<1>}	C(C[5]C[5]O[5])(CCHH)(CH3)	131.8400	0.000	1	131.8400	0.000	1	131.8400	0.000	1	131.8400	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:3:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2	C(C[5]C[5]S[5])(CC[5a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2{1|C<3>,1|H<1>}	C(C[5]C[5]S[5])(CC[5a]O)(H)	122.9540	0.000	1	122.9540	0.000	1	122.5380	0.346	2	122.5380	0.346	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:3:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2{1|C<3>,1|H<1>}	C(C[5]C[5]S[5])(CC[6a]O)(H)	122.1220	0.000	1	122.1220	0.000	1	122.5380	0.346	2	122.5380	0.346	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:3:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6]-4:C[5]-3:C[5]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]C[6]C)(N[5]C[5])(CC[5a]H)	C[5](C[6]C[6]O[6]H)(C[5]C[5]O)(C[5]N[5]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C[6]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[6]C[6]O[6]H)(C[5]C[5]O)(C[5]N[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	124.4310	0.000	1	124.4310	0.000	1	122.2559	2.627	7	123.0204	4.276	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.8933	1.431	6	121.8933	2.049	6	122.2559	2.627	7	123.0204	4.276	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CH3)(H)	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]C)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5])(CCO)(H)	125.8160	0.000	1	125.8160	0.000	1	125.8160	0.000	1	123.0204	4.276	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:1:	C[5]-4:S[5]-2:C-3:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H)	C(C[5]C[5]S[5])(COO)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H){1|N<2>,2|C<3>,2|C<4>}	C(C[5]C[5]S[5])(COO)(H)	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	123.0204	4.276	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	123.5340	0.000	1	123.5340	0.000	1	123.5340	0.000	1	123.5340	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:1:	3:4:3:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-3:N-4:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]HN)(O[5]C[5])(CCC)	C[5](C[5]C[5]HH)(C[5]O[5]C)(NCHH)(H)	C(C[5]C[5]O[5])(CH3)(COO)	C[5](C[5]C[5]HN)(O[5]C[5])(CCC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]C)(NCHH)(H){1|O<1>}	C(C[5]C[5]O[5])(CH3)(COO)	132.9730	0.000	1	132.9730	0.000	1	132.9730	0.000	1	132.9730	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:2:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CCH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CH3)(OH)	C(C[5]C[5]O[5])(CCH)(H)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CCH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]O[5])(CCH)(H)	127.2490	0.000	1	127.2490	0.000	1	127.2490	0.000	1	127.2490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:3:	3:4:3:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-3:C-4:C-3:	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO)	C(C[5]C[5]O[5])(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO){1|H<1>,4|C<4>}	C(C[5]C[5]O[5])(CCHH)(CCO)	130.2880	0.000	1	130.2880	0.000	1	130.2880	0.000	1	130.2880	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.1420	0.000	1	122.1878	2.856	10	122.1709	2.573	11	122.1709	2.573	11	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.0818	1.757	9	122.1878	2.856	10	122.1709	2.573	11	122.1709	2.573	11	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H)	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.0020	0.000	1	122.0020	0.000	1	122.1709	2.573	11	122.1709	2.573	11	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:4:3:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]2H)(O[5]C[5])(CCH)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(H)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]2H)(O[5]C[5])(CCH){3|C<3>,3|H<1>}	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(H){1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]O[5])(COO)(H)	130.6493	2.416	3	130.6493	5.837	3	130.6493	5.837	3	130.6493	5.837	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:4:3:2:	3:4:1:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:C[5,5]-4:C[5]-3:O-2:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,5]2O)(O[5]C[5,5])(CCH)	C[5](C[5,5]C[5,5]C[5]O[5])(C[5,5]C[5,5]O[5]H)(C[5]O[5]C)(OH)	C(C[5]C[5]O[5])(CH3)(H)	C[5](C[5]C[5,5]2O)(O[5]C[5,5])(CCH){2|C<4>,2|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]C[5]O[5])(C[5,5]C[5,5]O[5]H)(C[5]O[5]C)(OH){3|C<4>,3|H<1>,4|O<2>}	C(C[5]C[5]O[5])(CH3)(H)	128.6830	0.000	1	128.6830	0.000	1	128.6830	0.000	1	128.6830	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:2:3:	4:4:3:4:	3:4:4:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2C)(O[5]C[5])(CCC)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3)	C(C[5]C[5]O[5])(CCHH)(CH3)	C[5](C[5]C[5]2C)(O[5]C[5])(CCC){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3){1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]O[5])(CCHH)(CH3)	130.9150	0.000	1	130.9150	0.000	1	130.9150	0.000	1	130.9150	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:2:	3:4:3:1:	3:3:3:	C[5]-4:C-3:N[5]-2:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5a]C[5]H)(CC[5a]C[6a])(N[5]C[5])	C[5](C[5a]C[5a]2)(C[5]C[5]CH)(C[5]N[5]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]C[5a]C[5]H)(CC[5a]C[6a])(N[5]C[5]){1|H<1>,4|C<3>}	C[5](C[5a]C[5a]2)(C[5]C[5]CH)(C[5]N[5]C)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.3680	0.263	2	121.3680	0.069	2	121.3680	0.069	2	121.3680	0.069	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:2:	4:3:1:1:	3:3:1:	C[5]-4:C-3:N[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:Br-1:	C[5](C[5]C[5]HH)(CC[5a]Br)(N[5]C[5])	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]HH)(CC[5a]Br)(N[5]C[5]){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	122.9715	0.951	2	122.9715	0.905	2	122.9715	0.905	2	122.9715	0.905	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:2:	4:3:4:1:	3:3:3:	C[5]-4:C-3:N[5]-2:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5,6]CH)(CC[5a]C[6a])(N[5]C[5,6])	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(CHHN)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]C[5,6]CH)(CC[5a]C[6a])(N[5]C[5,6]){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(CHHN)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.0180	0.311	2	121.0180	0.097	2	121.0180	0.097	2	121.0180	0.097	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:2:	4:3:4:4:	3:3:1:	C[5]-4:C-3:N[5]-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:Br-1:	C[5](C[5]C[5]CC)(CC[5a]Br)(N[5]C[5])	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]CC)(CC[5a]Br)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	126.4060	0.000	1	126.4060	0.000	1	126.4060	0.000	1	126.4060	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:Br-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH)	C[5](C[5]N[5]C)(O[5]C[5])(H)2	C(C[5]C[5]N[5])(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH){1|O<1>}	C[5](C[5]N[5]C)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5])(Br)(H)	126.2260	0.000	1	126.2260	0.000	1	126.2260	0.000	1	126.2260	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCH){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]2)(CC[6]H)(H)	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	128.5150	10.081	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]H){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	126.6890	0.000	1	126.6890	0.000	1	129.6853	6.904	3	128.5150	10.081	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]O[5]HH)(C[5]N[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]N[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]HH)(C[5]N[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]N[5])(H)2{1|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.5960	0.000	1	131.1835	0.340	2	129.6853	6.904	3	128.5150	10.081	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]O[5]HH)(C[5]N[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]N[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]HH)(C[5]N[5]C)(CC[6a]H){1|O<1>}	C[5](C[5]C[5]C)(O[5]N[5])(H)2{1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.7710	0.000	1	131.1835	0.340	2	129.6853	6.904	3	128.5150	10.081	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]S)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]O[5]HH)(C[5]C[5]S)(CCH){1|C<4>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,1|S<4>}	C(C[5]C[5]2)(CCHH)(H)	124.0100	0.000	1	124.0100	0.000	1	124.0100	0.000	1	124.0100	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:4:4:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC)	C[5](C[5]N[5]C)(O[5]P[5])(H)2	C(C[5]C[5]N[5])(CH3)2	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC){1|B<4>,1|C<3>}	C[5](C[5]N[5]C)(O[5]P[5])(H)2{1|B<4>,1|C<2>,1|C<3>}	C(C[5]C[5]N[5])(CH3)2	115.6240	0.000	1	115.4835	0.039	2	115.4835	0.039	2	115.4835	0.039	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:1:1:	3:4:4:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC)	C[5](C[5]N[5]C)(O[5]P[5])(H)2	C(C[5]C[5]N[5])(CH3)2	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC){1|B<4>,1|C<3>}	C[5](C[5]N[5]C)(O[5]P[5])(H)2{1|B<4>,1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CH3)2	115.3430	0.000	1	115.4835	0.039	2	115.4835	0.039	2	115.4835	0.039	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:2:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-2:C-2:	C[5]-3:O-2:O-1:	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(O[5]C[5])(CN)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CN)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	118.8940	0.000	1	118.8940	0.000	1	118.8940	0.000	1	120.3625	4.313	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:2:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:O-2:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(O[5]C[5])(OC)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO){2|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(OC)2{3|C<3>}	C(C[5]C[5]2)(OC)(O)	121.8310	0.000	1	121.8310	0.000	1	121.8310	0.000	1	120.3625	4.313	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:3:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:N-3:	C[6a]-3:C[5]-3:Si-4:	C[5](C[5]O[5]CN)(C[5]C[5]C)(CC[6a]Si)	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	C[5](C[5]O[5]CN)(C[5]C[5]C)(CC[6a]Si){2|C<4>}	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH){1|C<3>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	127.7330	0.000	1	127.7330	0.000	1	127.7330	0.000	1	127.7330	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:N-2:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CHN)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(NN)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CHN){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|C<3>}	C(C[5]C[5]2)(NN)(H)	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|C<3>}	C(C[5]C[5]2)(CCH)(H)	124.9355	3.704	6	124.9355	13.723	6	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[5a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|C<3>}	C(C[5]C[5]2)(CC[5a]H)(H)	127.1775	0.095	2	127.1775	0.009	2	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|C<3>}	C(C[5]C[5]2)(CC[6]H)(H)	127.4305	0.139	2	127.4305	0.019	2	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|C<3>}	C(C[5]C[5]2)(CC[6a]H)(H)	126.5762	2.030	10	126.6217	3.730	11	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<2>,1|O<1>}	C(C[5]C[5]2)(CC[6a]H)(H)	127.0770	0.000	1	126.6217	3.730	11	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<3>,1|S<2>}	C(C[5]C[5]2)(CC[6a]H)(H)	126.1870	0.000	1	124.4523	1.554	4	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<3>,1|S<4>}	C(C[5]C[5]2)(CC[6a]H)(H)	123.5455	0.042	2	124.4523	1.554	4	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|O<1>,1|S<4>}	C(C[5]C[5]2)(CC[6a]H)(H)	124.5310	0.000	1	124.4523	1.554	4	125.9791	5.754	25	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CC[6a]H){1|C<4>,1|N<3>}	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)2{1|C<3>,1|C<4>,1|N<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.7730	0.000	1	123.7730	0.000	1	123.7730	0.000	1	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H)	C[5](C[5]N[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H){1|O<1>}	C[5](C[5]N[5]C)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	126.3250	0.000	1	126.3250	0.000	1	126.3250	0.000	1	125.9102	5.498	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:2:4:4:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-4:C-3:	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC){1|O<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>}	C(C[5]C[5]2)(CH3)(CHH)	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(CHO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|Cl<1>,1|C<4>,2|C<3>}	C(C[5]C[5]2)(H)(O)	122.5200	0.000	1	122.5200	0.000	1	122.5200	0.000	1	126.4735	31.260	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]C)(C[5]O[5]O)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHH){1|O<1>}	C[5](C[5]C[5]C)(C[5]O[5]O)(H)2{1|O<1>}	C(C[5]C[5]2)(H)2	130.4270	0.000	1	130.4270	0.000	1	130.4270	0.000	1	126.4735	31.260	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	123.3910	0.000	1	123.3910	0.000	1	124.7698	20.292	5	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{2|C<4>}	C(C[5]C[5]2)(OC)(O)	120.9130	0.000	1	120.6850	0.104	2	124.7698	20.292	5	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|H<1>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2)(OC)(O)	120.4570	0.000	1	120.6850	0.104	2	124.7698	20.292	5	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<3>}	C(C[5]C[5]2)(OC)(O)	129.2230	0.000	1	129.2230	0.000	1	124.7698	20.292	5	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	C[5](C[5]C[5]C)(C[5]O[5]O)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO){1|O<1>}	C[5](C[5]C[5]C)(C[5]O[5]O)(H)2{1|N<3>}	C(C[5]C[5]2)(OC)(O)	129.8650	0.000	1	129.8650	0.000	1	124.7698	20.292	5	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-2:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	C(C[5]C[5]2)(CC)(H)	120.9100	0.000	1	120.9100	0.000	1	120.9100	0.000	1	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	119.4470	0.000	1	119.4470	0.000	1	119.4470	0.000	1	123.4580	18.725	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	124.7205	0.112	2	124.7205	0.013	2	126.9815	7.301	4	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(CCH)(H)	128.3930	0.000	1	128.3930	0.000	1	126.9815	7.301	4	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(COO)(H)	130.0920	0.000	1	130.0920	0.000	1	126.9815	7.301	4	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	129.1490	0.000	1	129.1490	0.000	1	129.4568	0.705	5	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	130.4960	0.000	1	130.4960	0.000	1	129.4568	0.705	5	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	129.2190	1.211	2	129.2190	1.465	2	129.4568	0.705	5	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	129.2010	0.000	1	129.2010	0.000	1	129.4568	0.705	5	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a,6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a,6a]2)(C[5]C[5]2)(H)	127.4430	2.077	5	127.4430	4.313	5	130.2123	8.356	25	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|Br<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	119.9700	0.000	1	130.9046	7.125	20	130.2123	8.356	25	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.4801	0.727	19	130.9046	7.125	20	130.2123	8.356	25	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2)(CCC)(H)	132.4350	0.000	1	132.4350	0.000	1	132.4350	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2)2(H)	132.6000	0.000	1	132.6000	0.000	1	132.6000	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHN)	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHN){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]2)(NCS)(H)	120.5690	0.000	1	120.5690	0.000	1	120.5690	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.7200	0.000	1	129.1075	0.300	2	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.4950	0.000	1	129.1075	0.300	2	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H){2|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2{1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.3180	0.000	1	130.3180	0.000	1	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]C)2(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)2(H)2{1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.1030	0.000	1	132.1030	0.000	1	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.9843	0.755	3	133.0582	0.402	4	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H){1|H<1>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	133.2800	0.000	1	133.0582	0.402	4	131.6086	3.476	8	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|C<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	120.4375	0.249	4	120.4375	0.062	4	119.4400	4.708	6	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	115.0560	0.000	1	115.0560	0.000	1	119.4400	4.708	6	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CHH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2)(CHH)(H)	119.8340	0.000	1	119.8340	0.000	1	119.4400	4.708	6	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	125.5510	0.000	1	125.5510	0.000	1	125.5510	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5,5a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CC[5a]H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CC[5a]H){2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	129.0390	0.000	1	129.0390	0.000	1	129.0390	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:F-1:F-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(F)2	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(F)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CCO)(H)	123.6250	0.000	1	123.6250	0.000	1	123.6250	0.000	1	128.5897	19.954	54	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(OFe)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OFe)	129.2710	0.000	1	129.2710	0.000	1	130.3815	2.466	2	130.3815	2.466	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	131.4920	0.000	1	131.4920	0.000	1	130.3815	2.466	2	130.3815	2.466	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	123.1830	0.000	1	123.1830	0.000	1	123.1830	0.000	1	124.8110	5.301	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C){2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	126.4390	0.000	1	126.4390	0.000	1	126.4390	0.000	1	124.8110	5.301	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:Si-4:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]Si)	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]Si){1|Si<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2{1|Si<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	126.5400	0.000	1	126.5400	0.000	1	126.5400	0.000	1	123.5065	18.404	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	120.4730	0.000	1	120.4730	0.000	1	120.4730	0.000	1	123.5065	18.404	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2)(CH3)(O)	126.9700	0.000	1	126.9700	0.000	1	126.9700	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]C)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]2)(CCHH)(H)	123.7710	0.000	1	123.7710	0.000	1	123.7710	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO){1|H<1>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2)(CH3)(O)	120.6780	0.000	1	120.6780	0.000	1	120.6780	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CSiH)	C[5](C[5]C[5]N[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CSiH){1|C<4>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5]C[5]C)(H)2{1|O<1>,3|C<4>}	C(C[5]C[5]2)(SiC3)(H)	129.7890	0.000	1	129.7890	0.000	1	129.7890	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	124.2520	0.000	1	124.2520	0.000	1	124.2520	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(O)	121.8640	0.000	1	121.8640	0.000	1	121.8640	0.000	1	124.5540	11.241	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN){2|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]H)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2)(CH3)(NCC)	121.0280	1.039	3	121.0280	1.080	3	121.0280	1.080	3	121.0280	1.080	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCC)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCC){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2)(CH3)2	126.6570	0.000	1	126.6570	0.000	1	126.6570	0.000	1	126.6570	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	129.7030	0.000	1	131.3085	5.155	2	131.3085	5.155	2	131.3085	5.155	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5,6a]C[5]C)(C[5]C[5]2)(H)	132.9140	0.000	1	131.3085	5.155	2	131.3085	5.155	2	131.3085	5.155	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:1:1:	4:3:2:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:H-1:	C-4:C[5]-3:O-2:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(CC[3x6]HH)(C[5]C[5]2)(OH)	127.9140	0.000	1	127.9140	0.000	1	127.9140	0.000	1	127.9140	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CHH){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){2|H<1>,4|C<3>}	C(C[5]C[5]2)(H)2	123.8490	0.000	1	123.8490	0.000	1	123.8490	0.000	1	121.9087	3.063	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:S[5]-2:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[6a]S[5]H)(C[5]C[5]H)(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])(H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]H)(CHO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])(H){1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(H)(O)	120.9385	0.692	2	120.9385	0.479	2	120.9385	0.479	2	121.9087	3.063	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2)(OC[6a])(O)	122.0340	0.000	1	122.0340	0.000	1	122.0340	0.000	1	121.9180	7.099	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	123.6760	0.000	1	121.6130	4.130	3	121.8948	8.870	5	121.9180	7.099	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){2|C<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	120.5815	1.370	2	121.6130	4.130	3	121.8948	8.870	5	121.9180	7.099	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO){2|C<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){2|C<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	125.9660	0.000	1	125.9660	0.000	1	121.8948	8.870	5	121.9180	7.099	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){1|C<2>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	118.6690	0.000	1	118.6690	0.000	1	121.8948	8.870	5	121.9180	7.099	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(CCH)(H)	128.9810	0.267	2	128.9810	0.071	2	128.9810	0.071	2	125.4563	19.273	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:N-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(NC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(NC)(H){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	124.4220	0.000	1	124.4220	0.000	1	124.4220	0.000	1	125.4563	19.273	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	123.0200	0.000	1	120.6500	11.234	2	120.6500	11.234	2	125.4563	19.273	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(CCH)(H)	118.2800	0.000	1	120.6500	11.234	2	120.6500	11.234	2	125.4563	19.273	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(OH)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CC[6a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(OH)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	129.0540	0.000	1	129.0540	0.000	1	129.0540	0.000	1	125.4563	19.273	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(OC)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	125.6060	0.000	1	125.6060	0.000	1	125.6060	0.000	1	125.6060	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN)	C[5](C[5]C[5]C)(C[5]C[5]H)(OH)(H)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCN){2|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]H)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	126.7280	0.000	1	126.7280	0.000	1	126.6275	0.020	2	124.3310	15.832	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN)	C[5](C[5]C[5]C)(C[5]N[5]O)(OH)(H)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCN){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(OH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	126.5270	0.000	1	126.5270	0.000	1	126.6275	0.020	2	124.3310	15.832	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(CBrHH)(CCH)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC){1|O<1>,2|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5]2)(CBrHH)(CCH)	119.7380	0.000	1	119.7380	0.000	1	119.7380	0.000	1	124.3310	15.832	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]C)(C[5]C[5]O)(OC)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CCC){1|Si<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(OC)(H){1|Si<4>,1|C<4>}	C(C[5]C[5]2)(CCHH)(CH3)	127.3330	0.000	1	127.3330	0.000	1	127.3330	0.000	1	127.3330	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:2:	3:3:1:	C[5]-4:C[5,6]-3:C-3:	C[5]-3:C[6a]-3:O[5]-2:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5]O)(C[5,6]C[5,6]2)(CCH)	C[5](C[5]C[5,6]C)(C[6a]C[6a]2)(O[5]C[5,6])(OH)	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5,6]C[5,6]2)(CCH){6|C<3>}	C[5](C[5]C[5,6]C)(C[6a]C[6a]2)(O[5]C[5,6])(OH){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	126.4630	0.000	1	126.4630	0.000	1	126.4630	0.000	1	122.7655	27.343	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]O[5]O)(C[5]C[5]C)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(OH)	C(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5]C[5]C)(CCH){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(OH){2|H<1>,4|C<3>}	C(C[5]C[5]2)(CC[6a]O)(H)	119.0680	0.000	1	119.0680	0.000	1	119.0680	0.000	1	122.7655	27.343	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){2|C<3>,2|O<2>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CC[6a]O){2|H<1>,2|O<2>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	125.5960	0.000	1	125.5960	0.000	1	125.5960	0.000	1	125.5960	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:C-3:	C[5a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]N)(CC[5a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CCH)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]N)(CC[5a]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CCH){1|N<3>,2|C<3>,4|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	131.3420	0.000	1	131.3420	0.000	1	131.3420	0.000	1	131.3420	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:4:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CH3)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(CHH){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CH3){2|H<1>,4|C<3>}	C(C[5]C[5]2)(H)2	124.6560	0.000	1	124.6560	0.000	1	124.6560	0.000	1	124.6560	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:2:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CBrHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){1|N<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CBrHH){1|N<2>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	122.2890	0.000	1	122.2890	0.000	1	122.2890	0.000	1	122.2890	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CHH){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)(H){1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(H)2	125.3850	0.000	1	125.3850	0.000	1	125.3850	0.000	1	125.3850	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	118.4035	0.086	2	118.4035	0.007	2	118.4035	0.007	2	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO){1|S<4>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)(H){1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	123.2770	0.000	1	123.2770	0.000	1	123.2770	0.000	1	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|P<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2)(OC)(O)	123.6480	0.000	1	123.6480	0.000	1	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	121.7080	2.366	2	120.2563	2.193	7	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,1|S<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	118.8440	0.000	1	120.2563	2.193	7	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	120.0200	0.000	1	120.2563	2.193	7	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2)(OC)(O)	119.6695	0.773	2	120.2563	2.193	7	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|Br<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	120.1750	0.000	1	120.2563	2.193	7	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H){3|C<3>,3|H<1>}	C(C[5]C[5]2)(OH)(O)	122.4480	0.032	3	122.4480	0.001	3	121.1624	3.004	11	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5,5a]-3:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO){2|C<3>}	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H){1|N<3>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	125.7780	0.000	1	125.7780	0.000	1	125.7780	0.000	1	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO)	C[5](N[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO){4|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	127.8170	0.000	1	127.8170	0.000	1	127.8170	0.000	1	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO){1|H<1>,2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H){1|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	123.1120	0.000	1	123.1120	0.000	1	123.1120	0.000	1	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|Br<1>,2|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	121.6950	0.000	1	121.8025	1.859	6	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<2>,2|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	121.9887	2.056	3	121.8025	1.859	6	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	121.5770	0.791	2	121.8025	1.859	6	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|H<1>,5|C<3>}	C(C[5]C[5]2)(OC)(O)	121.5180	0.000	1	121.5180	0.000	1	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	126.4265	0.047	2	126.4265	0.002	2	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO){1|H<1>,6|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	117.4550	0.000	1	117.4550	0.000	1	122.2641	7.657	10	121.9340	7.081	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5a]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO)	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO){1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(CCH)(O)	118.5790	0.000	1	118.5790	0.000	1	118.5790	0.000	1	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.9847	0.401	6	131.9847	0.161	6	131.9847	0.161	6	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]N)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]N)(CC[6a]O){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	126.5270	0.000	1	126.5270	0.000	1	126.5270	0.000	1	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|O<1>}	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	136.0070	0.000	1	136.0070	0.000	1	136.0070	0.000	1	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]H){1|S<4>,4|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.6670	0.000	1	130.6670	0.000	1	130.6670	0.000	1	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	122.3222	0.553	4	122.3222	0.305	4	122.5134	7.492	8	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O){1|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.5760	0.000	1	120.5760	0.000	1	122.5134	7.492	8	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	128.8730	0.000	1	128.8730	0.000	1	122.5134	7.492	8	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.1880	0.000	1	120.6845	0.493	2	122.5134	7.492	8	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	121.1810	0.000	1	120.6845	0.493	2	122.5134	7.492	8	126.8775	31.106	18	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NCH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	124.0140	0.000	1	124.0140	0.000	1	124.7995	1.234	2	126.3245	3.931	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(NHS)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	125.5850	0.000	1	125.5850	0.000	1	124.7995	1.234	2	126.3245	3.931	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]2){1|S<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	124.4880	0.000	1	124.4880	0.000	1	127.2187	5.618	3	126.3245	3.931	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2){1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	128.5840	0.225	2	128.5840	0.051	2	127.2187	5.618	3	126.3245	3.931	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:N-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CC[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CC[6a]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(NHS)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	126.6920	0.000	1	126.6920	0.000	1	126.6920	0.000	1	126.3245	3.931	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-3:C-4:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CCN){4|C<3>}	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5]2)(NC[6a]H)(CH3)	126.7800	0.000	1	126.7800	0.000	1	126.7800	0.000	1	126.7800	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)(H){1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(O)	124.4180	0.000	1	124.4180	0.000	1	124.4180	0.000	1	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H){3|H<1>,4|C<3>}	C(C[5]C[5]2)(CH3)(O)	122.4520	0.000	1	122.4520	0.000	1	124.5065	8.442	2	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(O)	126.5610	0.000	1	126.5610	0.000	1	124.5065	8.442	2	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHN)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5]2)(CCHN)(O)	121.3020	0.000	1	121.1305	0.059	2	121.1305	0.059	2	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHN)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]2)(CCHN)(O)	120.9590	0.000	1	121.1305	0.059	2	121.1305	0.059	2	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5,6a]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO)	C[5](N[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO){4|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(CH3)(O)	123.1590	0.301	2	123.1590	0.091	2	123.1590	0.091	2	123.1443	3.673	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5]-3:H-1:I-1:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CHI)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH)	C(C[5]C[5]N[5])(H)(I)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CHI){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH){1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(H)(I)	127.1250	0.494	2	127.1250	0.244	2	127.1250	0.244	2	127.1250	0.244	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO){1|O<1>,1|P<4>}	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC){1|C<3>,1|P<4>}	C(C[5]C[5]2)(OC)(O)	121.2700	0.000	1	121.2700	0.000	1	121.2700	0.000	1	122.2950	1.017	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	C[5](C[6a]C[6a]2)2(C[5]C[5]C)(N[5]P[5])	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){2|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]C)(N[5]P[5]){2|C<4>,4|H<1>,5|C<3>}	C(C[5]C[5]2)(OC)(O)	122.3290	0.000	1	122.8075	0.458	2	122.8075	0.458	2	122.2950	1.017	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	C[5](C[6a]C[6a]2)2(C[5]C[5]C)(N[5]P[5])	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){6|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]C)(N[5]P[5]){4|H<1>,7|C<3>}	C(C[5]C[5]2)(OC)(O)	123.2860	0.000	1	122.8075	0.458	2	122.8075	0.458	2	122.2950	1.017	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-3:S-2:S-2:	C[5](C[5]C[6a]N[5]O)(C[5]C[5]H)(CSS)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH)	C(C[5]C[5]2)(SC)2	C[5](C[5]C[6a]N[5]O)(C[5]C[5]H)(CSS){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH){3|C<3>,3|H<1>}	C(C[5]C[5]2)(SC)2	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]C[6a])(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(C[5]C[5]C)(OIr)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]C[6a])(CC[6a]O){1|N<3>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(C[5]C[5]C)(OIr){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.9790	0.000	1	118.9790	0.000	1	118.9790	0.000	1	125.1760	76.806	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:O-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CC[6a]H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(OH){1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	131.3730	0.000	1	131.3730	0.000	1	131.3730	0.000	1	125.1760	76.806	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:C-2:	C[6a]-3:C[4]-3:C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC)	C(C[6a]C[6a]2)(C[4]C[4]2)(C[5]C[5]2)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4]){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC){1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[4]C[4]2)(C[5]C[5]2)	120.8720	0.000	1	120.8720	0.000	1	120.8720	0.000	1	120.8720	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:2:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:C-2:	C[5]-3:C-4:C-3:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC)	C[5](C[6a]C[5a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)(CN)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[5a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)(CN){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(CH3)(CCH)	119.3855	0.078	2	119.3855	0.006	2	119.3855	0.006	2	119.3855	0.006	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|C<4>}	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2{1|Ru<10>,2|C<3>,2|C<4>}	C(C[5]C[5]2)(OC)(O)	123.8800	0.000	1	123.8800	0.000	1	123.8800	0.000	1	123.2153	5.367	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NCH){3|C<3>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	120.6390	0.000	1	120.6390	0.000	1	122.8830	10.071	2	123.2153	5.367	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)(NCH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	125.1270	0.000	1	125.1270	0.000	1	122.8830	10.071	2	123.2153	5.367	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]S)(CC[6a]H)	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)2(C[5]C[5]C)	C(C[6a]C[5a,6a]C[6a,6a])(C[5]C[5]2)(H)	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]S)(CC[6a]H){1|S<2>,5|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)2(C[5]C[5]C){1|S<1>,1|S<2>,5|C<3>,5|H<1>}	C(C[6a]C[5a,6a]C[6a,6a])(C[5]C[5]2)(H)	122.5550	0.000	1	122.5550	0.000	1	122.5550	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]C)	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(CCH){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(C[5]C[5]C){1|O<1>,5|H<1>,6|C<3>}	C(C[5]C[5]2)(COO)(H)	122.5760	0.000	1	122.5760	0.000	1	122.5760	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)2(CCH)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CCH){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)2(CCH){3|C<3>,3|H<1>}	C(C[5]C[5]2)(CCH)(H)	123.6300	0.000	1	123.6300	0.000	1	123.6300	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:N-3:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5]N)(C[5]N[5]O)(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]N)(C[5]N[5]O)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(NC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.8690	0.000	1	131.8690	0.000	1	131.8690	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]C)(CCH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	123.8320	0.000	1	123.8320	0.000	1	123.8320	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H){1|O<2>}	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2{1|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	132.4600	0.000	1	132.4600	0.000	1	132.4600	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH)	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH){1|O<1>,2|C<4>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2{1|Ni<6>,2|C<4>}	C(C[5]C[5]N[5])(CCO)(H)	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	125.0570	26.743	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:3:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:C-3:	C[5]-3:C-4:C-4:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC)	C[5](C[6a]C[6a]2)(C[5]C[5]C)2(CCH)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)2(CCH){3|C<3>,3|H<1>}	C(C[5]C[5]2)(CH3)2	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:4:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]Ru)(CHH)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(CCHH)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]Ru)(CHH){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(CCHH){1|Ru<8>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(H)2	121.1490	0.000	1	121.1490	0.000	1	121.1490	0.000	1	121.1490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:3:4:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C)(CC[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]HH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C)(CC[6a]C){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]HH){1|C<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	123.0840	0.000	1	123.0840	0.000	1	123.0840	0.000	1	123.0840	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CHH)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(CHH){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2)(H)2	130.8650	0.004	2	130.8650	0.000	2	130.8650	0.000	2	130.8650	0.000	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){2|C<4>}	C(C[5]C[5]2)(OC)(O)	124.5680	0.000	1	124.5680	0.000	1	124.5680	0.000	1	126.4000	6.712	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO){2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2)(OC)(H)	128.2320	0.000	1	128.2320	0.000	1	128.2320	0.000	1	126.4000	6.712	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(CC[6a]2)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2)(CC[6a]2)(H)	125.2310	0.000	1	125.2310	0.000	1	125.2310	0.000	1	130.7889	7.528	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CC[6a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.6750	0.749	3	131.6750	0.561	3	131.6750	0.561	3	130.7889	7.528	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.5793	0.650	3	132.5793	0.422	3	132.4437	0.355	4	130.7889	7.528	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5]HO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|O<1>}	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5]HO)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.0370	0.000	1	132.0370	0.000	1	132.4437	0.355	4	130.7889	7.528	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[5]HH)(H)	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[5]HH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5])(CCC)(H)	127.0690	0.000	1	127.0690	0.000	1	127.0690	0.000	1	130.7889	7.528	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:Si-4:H-1:	C[5]-3:C[5]-3:C[5]-3:	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(H)	C(C[5]C[5,6a]2)(C[5]C[5]2)2	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SiC3)(H){2|C<3>,2|H<1>}	C(C[5]C[5,6a]2)(C[5]C[5]2)2	124.8730	0.410	4	124.8730	0.168	4	124.8730	0.168	4	124.5486	0.652	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C){2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	123.2510	0.000	1	123.2510	0.000	1	123.2510	0.000	1	124.5486	0.652	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:P-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(PC[6a]2O)(H)	C(C[5]C[5]N[5])(CH3)(H)	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(PC[6a]2O)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5])(CH3)(H)	129.3430	0.000	1	129.3430	0.000	1	129.3430	0.000	1	129.3430	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:P-4:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,6a]HP)(C[5]C[5,6a]O)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(PC[6a]2O)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,6a]HP)(C[5]C[5,6a]O)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(PC[6a]2O)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(CH3)2	128.0250	0.000	1	128.0250	0.000	1	128.0250	0.000	1	128.0250	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:1:	4:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:H-1:	Si-4:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC)	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)(H)	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)(H){2|C<4>}	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	127.0620	0.000	1	127.0620	0.000	1	127.0620	0.000	1	127.0620	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:S-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a]){2|C<4>}	C(C[5]C[5]2)(OC)(O)	125.4060	0.000	1	125.4060	0.000	1	125.4060	0.000	1	124.0570	11.698	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:Se-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a])	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a]){2|C<4>}	C(C[5]C[5]2)(OC)(O)	126.5970	0.000	1	126.5970	0.000	1	126.5970	0.000	1	124.0570	11.698	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]2)(OC)(O)	120.1680	0.000	1	120.1680	0.000	1	120.1680	0.000	1	124.0570	11.698	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC){1|C<2>,1|C<3>}	C(C[5]C[5]2)(CC[6a]H)(H)	123.1340	0.000	1	123.1340	0.000	1	123.1340	0.000	1	123.1340	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:3:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5a]-3:C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5a]C[6a]C[5])(N[5]C[5]H)(CHH)	C[5](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5a]C[6a]C[5])(N[5]C[5]H)(CHH){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5])(H)2	128.0520	0.000	1	128.0520	0.000	1	128.0520	0.000	1	128.0520	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH){1|O<1>,2|C<4>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH){1|Ni<6>,2|C<4>}	C(C[5]C[5]N[5])(CCO)(H)	118.2020	0.000	1	118.2020	0.000	1	118.2020	0.000	1	118.2020	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|O<2>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CH3)2{2|C<3>}	C(C[5]C[5]2)(OC)(O)	126.8970	0.000	1	126.8970	0.000	1	126.8970	0.000	1	123.4051	10.447	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(OC)(O)	121.6940	0.279	2	121.6940	0.078	2	121.3663	1.558	6	123.4051	10.447	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(OC[6a])(O)	121.2025	1.569	4	121.2025	2.463	4	121.3663	1.558	6	123.4051	10.447	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:N-2:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CHN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(NN)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CHN){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(NN)(H)	127.7755	0.672	2	127.7755	0.452	2	127.7755	0.452	2	123.4051	10.447	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH)	C[5](C[5]C[5]C)(C[5]N[5]O)(CH3)2	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CH3)2{2|C<3>}	C(C[5]C[5]2)(COO)(H)	123.5560	0.000	1	123.5560	0.000	1	123.5560	0.000	1	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:C[6]-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]H)	C[5](C[5]C[5]C)2(CCHH)(CH3)	C(C[5]C[5]2)(C[6]C[6]2)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]H){1|C<4>,1|O<2>}	C[5](C[5]C[5]C)2(CCHH)(CH3){1|O<1>,1|O<2>}	C(C[5]C[5]2)(C[6]C[6]2)(H)	129.0170	0.000	1	129.0170	0.000	1	129.0170	0.000	1	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:N[6]-3:O-1:	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O)	C[5](C[5]C[5]C)(C[5]O[5]C)(CH3)2	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O){1|C<4>}	C[5](C[5]C[5]C)(C[5]O[5]C)(CH3)2{1|H<1>}	C(C[5]C[5]2)(N[6]C[6]2)(O)	121.7550	0.000	1	121.7550	0.000	1	121.7550	0.000	1	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:N-3:O-1:	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(NCC)(O)	119.9190	2.749	4	119.9190	7.557	4	120.2162	6.110	5	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:N-3:O-1:	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(NCH)(O)	121.4050	0.000	1	121.4050	0.000	1	120.2162	6.110	5	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	128.7955	0.227	6	128.7955	0.052	6	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6]H)(H)	129.0810	0.750	20	129.0810	0.562	20	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	128.6788	0.593	31	128.6788	0.352	31	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	124.1197	4.244	4	124.1197	18.013	4	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	128.7380	0.628	2	128.7380	0.394	2	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[5]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CC[5]O)(H)	130.4320	0.018	2	130.4320	0.000	2	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	128.0975	0.101	2	128.0975	0.010	2	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	128.7513	1.539	3	128.7513	2.369	3	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	127.3540	0.000	1	127.3540	0.000	1	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHO)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|Pd<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CHO)(H)	122.3577	0.274	3	122.3577	0.075	3	128.3126	3.916	74	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	130.7365	0.576	2	130.7365	0.332	2	127.5354	8.402	7	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	130.3130	0.000	1	130.3130	0.000	1	127.5354	8.402	7	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	125.2405	0.518	4	125.2405	0.268	4	127.5354	8.402	7	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	130.5687	0.102	4	130.5687	0.010	4	129.7591	2.518	10	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]C)(CH3)2{1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	129.9458	0.780	5	129.9458	0.608	5	129.7591	2.518	10	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	125.5870	0.000	1	125.5870	0.000	1	129.7591	2.518	10	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:I-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(I)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])2(I)	130.4135	0.180	2	130.4135	0.033	2	130.4135	0.033	2	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5a]H)	C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5a]H){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)2{1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.0480	1.056	2	122.0480	1.116	2	122.0480	1.116	2	127.8233	8.492	103	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-2:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|Cl<1>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CHO)(CN)	127.4400	0.000	1	127.4400	0.000	1	127.6455	0.084	2	127.6455	0.084	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-2:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|Cl<1>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CNO)(CN)	127.8510	0.000	1	127.8510	0.000	1	127.6455	0.084	2	127.6455	0.084	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6]H)(CHO)	124.0020	0.000	1	124.0020	0.000	1	125.5597	5.192	10	125.9288	4.994	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CHN)2	127.0600	0.000	1	127.0600	0.000	1	125.5597	5.192	10	125.9288	4.994	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHO)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CHO)2	129.3065	0.646	2	129.3065	0.417	2	125.5597	5.192	10	125.9288	4.994	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|Pd<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CHN)2	124.3203	0.932	6	124.3203	0.868	6	125.5597	5.192	10	125.9288	4.994	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-3:C-3:N-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	127.7745	0.170	2	127.7745	0.029	2	127.7745	0.029	2	125.9288	4.994	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6]-4:C[5]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	129.2580	0.680	2	129.2580	0.463	2	129.2580	0.463	2	129.2580	0.463	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:2:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-4:O[5]-2:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	124.2880	0.000	1	124.2880	0.000	1	124.2880	0.000	1	124.2880	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CHH){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]C)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,4|C<4>}	C(C[5]C[5]2)(H)2	129.1370	0.000	1	129.3995	0.138	2	129.3995	0.138	2	125.0426	18.972	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CHH){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2)(H)2	129.6620	0.000	1	129.3995	0.138	2	129.3995	0.138	2	125.0426	18.972	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CHH){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){2|C<3>,4|H<1>}	C(C[5]C[5]2)(H)2	127.1700	0.000	1	127.1700	0.000	1	128.6485	4.372	2	125.0426	18.972	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHH)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHH){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	130.1270	0.000	1	130.1270	0.000	1	128.6485	4.372	2	125.0426	18.972	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CHO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]2)(H)(O)	121.0613	0.554	4	121.0613	0.307	4	121.0613	0.307	4	125.0426	18.972	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<2>,4|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	118.6060	0.000	1	118.6060	0.000	1	121.7350	19.581	2	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO)	C[5](C[5a]C[5a,6a]C[5a])(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]O[5]HH)(C[5]C[5]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	124.8640	0.000	1	124.8640	0.000	1	121.7350	19.581	2	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]C)(H){1|N<2>,4|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	120.9260	0.000	1	120.9260	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2)(OC)(O)	119.8280	0.000	1	119.4980	0.218	2	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|C<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H){1|Cl<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	119.1680	0.000	1	119.4980	0.218	2	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2)(OC[6a])(O)	125.5100	0.000	1	125.5100	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(OH)(O)	121.7070	0.000	1	121.7070	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	124.1265	0.788	2	124.1265	0.622	2	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO)	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	121.1970	0.000	1	121.1970	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){5|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	116.6880	0.000	1	116.6880	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	120.8610	0.000	1	120.8610	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO){1|S<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|F<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	121.9930	0.000	1	121.9930	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	125.0790	0.000	1	125.0790	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	124.5980	0.000	1	124.5980	0.000	1	121.9852	6.862	13	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	128.3980	0.000	1	128.3980	0.000	1	125.6165	8.310	4	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	127.6980	0.000	1	127.6980	0.000	1	125.6165	8.310	4	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]FH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|F<1>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]FH)(C[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	123.1850	1.018	2	123.1850	1.037	2	125.6165	8.310	4	122.7234	9.410	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO){2|C<4>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(CNO)(O)	121.8280	0.000	1	121.8280	0.000	1	121.8280	0.000	1	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.1250	0.000	1	131.1250	0.000	1	131.1100	0.000	2	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]H){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.0950	0.000	1	131.0950	0.000	1	131.1100	0.000	2	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	119.2300	0.000	1	119.0995	0.034	2	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.9690	0.000	1	119.0995	0.034	2	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.6530	0.000	1	120.6530	0.000	1	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){2|C<3>,2|F<1>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|F<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	131.9080	0.000	1	131.9080	0.000	1	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|C<4>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	122.2040	0.000	1	122.2040	0.000	1	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	119.0160	0.000	1	119.4785	0.428	2	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	119.9410	0.000	1	119.4785	0.428	2	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]O)	C[5](C[6a]C[5a,6a]N[6a])(C[5]N[5]CH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]O){1|N<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[5a,6a]N[6a])(C[5]N[5]CH)(C[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	122.5110	0.000	1	122.5110	0.000	1	121.8040	18.569	8	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(CCH)	C[5](N[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(CCH){2|C<3>,4|H<1>}	C[5](N[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5]2)(CCC)(H)	129.0780	0.000	1	129.0780	0.000	1	129.0780	0.000	1	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(COO)(H)	124.9400	0.000	1	124.9400	0.000	1	124.9400	0.000	1	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	130.5690	0.000	1	130.5690	0.000	1	130.5690	0.000	1	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	123.4220	0.000	1	123.4220	0.000	1	123.4220	0.000	1	124.4326	24.409	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(CC[6a]2)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]H)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(CC[6a]2){2|H<1>,3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]H)(C[5]C[5]C)(H){1|N<3>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	124.5730	0.000	1	124.5730	0.000	1	124.5730	0.000	1	124.9952	2.028	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:N-3:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(COO)(NHS)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H){2|C<3>,4|H<1>}	C(C[5]C[5]2)(COO)(NHS)	126.1230	0.000	2	126.1230	0.000	2	126.1230	0.000	2	124.9952	2.028	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CC[6a]2){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	123.1620	0.000	1	123.1620	0.000	1	123.1620	0.000	1	124.9952	2.028	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(O)	124.8915	0.697	2	124.8915	0.485	2	124.8915	0.485	2	124.8915	0.485	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(H){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(OH)	128.7370	0.000	1	128.7370	0.000	1	125.0900	26.601	2	125.0900	26.601	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	C[5](C[6a]C[6a]2)(C[5]S[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]CC)(C[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(OH)	121.4430	0.000	1	121.4430	0.000	1	125.0900	26.601	2	125.0900	26.601	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:P[6]-4:C[5]-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(P[6]O[6]2O)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC){1|O<1>,2|C<3>,2|O<2>}	C[5](C[5,6a]C[5,6a]C[6a])(P[6]O[6]2O)(C[5]C[5]C)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5]2)(CH3)(CHH)	122.1420	0.000	1	122.1420	0.000	1	122.1420	0.000	1	122.1420	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:2:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(C[5]N[5]C)(OH)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CHH){1|C<4>,2|F<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(C[5]N[5]C)(OH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(H)2	124.4070	0.000	1	124.4070	0.000	1	124.4070	0.000	1	124.4070	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(OH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(OH){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	118.1930	0.000	1	118.1930	0.000	1	121.6360	23.708	2	121.6360	23.708	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(OH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(OH){2|H<1>,3|C<3>}	C(C[5]C[5]2)(OC)(O)	125.0790	0.000	1	125.0790	0.000	1	121.6360	23.708	2	121.6360	23.708	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	3:4:3:2:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CC[6a]C)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH){1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	128.2580	0.000	1	128.2580	0.000	1	128.2580	0.000	1	128.2580	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CHH)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CHH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	129.9090	0.000	1	129.9090	0.000	1	130.1190	0.475	5	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CHH)	C[5](C[5,5]C[5,6a]N[5]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CHH){1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]N[5]2)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5]2)(H)2	130.8140	0.000	1	130.8140	0.000	1	130.1190	0.475	5	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CHH)	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CHH){1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5]C)(H)2{1|O<1>,4|C<3>}	C(C[5]C[5]2)(H)2	129.5690	0.000	1	129.5690	0.000	1	130.1190	0.475	5	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CHH)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CHH){2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]C)(H)2{1|N<3>,2|C<3>,2|O<1>}	C(C[5]C[5]2)(H)2	130.1515	1.034	2	130.1515	1.070	2	130.1190	0.475	5	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Br)(CHO)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Br)(CHO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|Br<1>,1|H<1>,4|C<4>}	C(C[5]C[5]2)(H)(O)	123.0860	0.000	1	123.0860	0.000	1	124.1807	0.573	9	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CHO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CHO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2{6|C<4>}	C(C[5]C[5]2)(H)(O)	123.4470	0.000	1	123.4470	0.000	1	124.1807	0.573	9	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Cl)(CHO)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Cl)(CHO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|Cl<1>,1|H<1>,4|C<4>}	C(C[5]C[5]2)(H)(O)	124.4419	0.629	7	124.4419	0.396	7	124.1807	0.573	9	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.6700	0.349	2	125.6700	0.122	2	127.1580	9.390	6	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	122.6080	0.000	1	122.6080	0.000	1	127.1580	9.390	6	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHH){3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(H)2{1|O<1>,3|C<3>}	C(C[5]C[5]2)(H)2	129.2380	0.000	1	129.2380	0.000	1	127.1580	9.390	6	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHH){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2)(H)2	128.7540	0.000	1	128.7540	0.000	1	127.1580	9.390	6	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(H)2	131.0080	0.000	1	131.0080	0.000	1	127.1580	9.390	6	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5])(H)2	125.0830	0.283	2	125.0830	0.080	2	125.0830	0.080	2	126.4243	8.281	22	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	123.8810	0.000	1	122.0970	6.365	2	122.0970	6.365	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(H)2{1|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	120.3130	0.000	1	122.0970	6.365	2	122.0970	6.365	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	123.9880	0.000	1	123.9880	0.000	1	122.2250	2.579	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5]3)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5]3)(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	121.8410	0.000	1	121.8410	0.000	1	122.2250	2.579	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO)	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO){1|C<3>,1|C<4>,1|N<3>}	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]C)(H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	120.8460	0.000	1	120.8460	0.000	1	122.2250	2.579	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|Br<1>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(H)2{1|Br<1>,2|C<4>,5|H<1>}	C(C[5]C[5]2)(OC)(O)	124.5990	0.000	1	122.8435	6.164	2	122.8435	6.164	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(H)2{1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	121.0880	0.000	1	122.8435	6.164	2	122.8435	6.164	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC)(H)	126.8810	0.000	1	126.8810	0.000	1	127.6740	1.258	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2)(CC)(H)	128.4670	0.000	1	128.4670	0.000	1	127.6740	1.258	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|P<3>,2|H<1>}	C(C[5]C[5]2)(NC)(H)	122.5410	0.000	1	121.6050	1.752	2	121.6050	1.752	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|P<4>,2|H<1>}	C(C[5]C[5]2)(NC)(H)	120.6690	0.000	1	121.6050	1.752	2	121.6050	1.752	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(OC[6])(O)	118.7070	1.267	2	118.7070	1.606	2	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(OH)(O)	116.1150	0.000	1	116.1150	0.000	1	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	121.1320	0.000	1	121.1320	0.000	1	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[6a]C[5]P)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[5](C[5]C[6a]C[5]P)(C[5]C[5]C)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OH)(O)	120.1275	0.853	2	120.1275	0.728	2	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|N<3>}	C(C[5]C[5]2)(OC)(O)	126.4130	0.256	2	126.4130	0.066	2	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	124.5923	0.362	3	124.5923	0.131	3	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|N<3>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	125.4507	0.618	4	125.4507	0.382	4	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(C[5]C[5]C)(H)2{1|N<3>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	123.2897	0.226	3	123.2897	0.051	3	122.9551	9.606	18	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SC)(S)	124.7920	0.351	4	124.7920	0.123	4	124.7199	0.402	8	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SGa[4])(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SGa[4])(S)	124.7155	1.541	2	124.7155	2.374	2	124.7199	0.402	8	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SS)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SS)(S)	124.5800	0.102	2	124.5800	0.010	2	124.7199	0.402	8	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-2:Cl-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5])(CC)(Cl)	124.9135	0.374	2	124.9135	0.140	2	124.9135	0.140	2	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Co<6>,2|H<1>}	C(C[5]C[5]N[5])(OCo)(O)	128.7210	0.000	1	128.7210	0.000	1	126.6317	9.925	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(OC)(O)	128.1660	0.000	1	128.1660	0.000	1	126.6317	9.925	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	C[5](C[5]N[5]O[5]H)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|H<1>,1|N<3>}	C[5](C[5]N[5]O[5]H)(C[5]N[5]C)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]N[5])(OC)(O)	123.0080	0.000	1	123.0080	0.000	1	126.6317	9.925	3	123.7092	7.496	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-2:C-2:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCC)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CN)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCC){1|O<2>,2|C<3>}	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2)(CN)2	124.8420	0.000	1	124.8420	0.000	1	124.8420	0.000	1	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SCo)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SCo)(SC)	122.3370	0.000	1	122.3370	0.000	1	123.9329	2.681	7	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SCu)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SCu)2	122.7070	0.000	1	122.7070	0.000	1	123.9329	2.681	7	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SGa[4])(SCu)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<2>,2|H<1>}	C(C[5]C[5]2)(SGa[4])(SCu)	124.5900	0.000	1	124.5900	0.000	1	123.9329	2.681	7	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SNi)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SNi)(SC)	125.3470	0.803	3	125.3470	0.645	3	123.9329	2.681	7	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:S-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SPd)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]2)(SPd)(SC)	121.8550	0.000	1	121.8550	0.000	1	123.9329	2.681	7	124.0465	2.402	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-2:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SC[6a])(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(SC[6a])(CCHH)	127.1640	0.000	1	127.1640	0.000	1	127.1640	0.000	1	127.1640	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CC[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CC[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.9540	0.000	1	131.9540	0.000	1	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CC[6a]H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CC[6a]H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.8330	0.000	1	131.8330	0.000	1	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]C)(CC[6a]H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]C)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	126.8040	0.020	2	126.8040	0.000	2	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.0710	0.000	1	123.0710	0.000	1	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.6460	0.000	1	126.5060	47.239	2	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.3660	0.000	1	126.5060	47.239	2	127.6397	18.046	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CHN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC[6a]C)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CHN){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2)(NC[6a]C)(H)	134.0100	0.000	1	134.0100	0.000	1	134.0100	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.8038	0.991	6	131.8038	0.982	6	130.7259	9.984	11	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	131.8470	1.092	3	131.8470	1.192	3	130.7259	9.984	11	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]H){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.9020	0.000	1	129.9020	0.000	1	130.7259	9.984	11	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CC[6a]H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CC[6a]H){1|H<1>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.7190	0.000	1	121.7190	0.000	1	130.7259	9.984	11	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCC)(H)	124.6790	0.545	3	122.0708	27.410	4	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2)(CCC)(H)	114.2460	0.000	1	122.0708	27.410	4	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	119.3824	0.789	7	119.3824	0.623	7	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCC)(H)	123.2690	0.000	1	123.2690	0.000	1	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]HO)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(C[5]C[5]C)(H)2{3|C<4>}	C(C[5]C[5]2)(CC[6a]H)(H)	123.7120	0.000	1	123.7120	0.000	1	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]Cl)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Cl)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|Cl<1>,2|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	123.8000	0.000	1	123.8000	0.000	1	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]2)(CCH)(H)	128.2750	0.000	1	128.2750	0.000	1	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]N)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]N)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|N<2>}	C(C[5]C[5]2)(CCH)(H)	128.5790	0.000	1	128.5790	0.000	1	121.9747	14.959	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCH)(O)	118.3070	0.000	1	118.3070	0.000	1	119.5365	3.023	2	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[6]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6]H)(O)	120.7660	0.000	1	120.7660	0.000	1	119.5365	3.023	2	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{3|H<1>}	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	129.6590	0.000	1	129.6590	0.000	1	129.6590	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2)(NCH)(H)	127.4020	0.000	1	127.4020	0.000	1	125.2864	36.971	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NNiC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|P<4>,2|H<1>}	C(C[5]C[5]2)(NNiC)(H)	122.2210	0.000	1	122.2210	0.000	1	125.2864	36.971	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NPdC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]P)(CHN){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|P<4>,2|H<1>}	C(C[5]C[5]2)(NPdC)(H)	117.7115	0.910	2	117.7115	0.828	2	125.2864	36.971	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]Pt)(CHN)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Pt)(CHN){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|Pt<4>,1|C<3>}	C(C[5]C[5]2)(NCC)(H)	129.6570	0.129	2	129.6570	0.017	2	125.2864	36.971	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Pd)(CHN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]Pd)(CHN){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]2)(NCC)(H)	132.6450	0.000	1	132.6450	0.000	1	125.2864	36.971	7	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]2)(NC[6a]H)(O)	126.8470	0.000	1	126.8470	0.000	1	126.8470	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N[6]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(N[6]C[6]2)(O)	119.8760	0.529	2	119.8760	0.280	2	120.0980	0.288	3	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N[6]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(N[6]C[6]2)(O)	120.5420	0.000	1	120.5420	0.000	1	120.0980	0.288	3	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-3:S-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SGa[4]Cu)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<2>,2|H<1>}	C(C[5]C[5]2)(SGa[4]Cu)(S)	124.6760	0.000	1	124.6760	0.000	1	124.6760	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[5a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	129.2665	0.258	2	129.2665	0.067	2	129.2665	0.067	2	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:F-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]F)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]F){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	125.1390	0.000	1	125.1390	0.000	1	125.1390	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	127.0567	0.237	3	127.0567	0.056	3	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.2640	0.000	1	131.2640	0.000	1	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.4381	0.759	15	131.4872	0.577	16	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.2240	0.000	1	131.4872	0.577	16	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]H)(CC[6a]H){3|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.7580	0.470	2	132.7580	0.220	2	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H){1|C<4>,2|C<3>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.7490	0.000	1	129.7490	0.000	1	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]H){1|C<4>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.8445	0.448	2	131.8445	0.200	2	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2{1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	133.2210	0.000	1	133.2210	0.000	1	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]H){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.9343	0.427	3	132.9343	0.182	3	131.2830	2.967	29	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]O){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	127.0580	0.000	1	127.0580	0.000	1	127.0580	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5])(CCO)(H)	128.2500	0.000	1	128.2500	0.000	1	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[5]C)(H)	129.8565	0.260	4	129.8565	0.068	4	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	126.9900	0.000	1	126.9900	0.000	1	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Cu<4>,2|H<1>}	C(C[5]C[5]N[5])(CCN)(H)	122.1486	0.323	5	122.1486	0.104	5	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[6a]N)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Cu<4>,2|H<1>}	C(C[5]C[5]N[5])(CC[6a]N)(H)	122.4950	0.000	1	122.4950	0.000	1	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{3|H<1>}	C(C[5]C[5]N[5])(CCN)(H)	127.5400	0.000	1	127.5400	0.000	1	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{3|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	123.5600	0.000	1	123.5600	0.000	1	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(COO)(H)	126.9015	0.180	2	126.9015	0.033	2	125.8004	10.797	16	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Cu<4>,2|H<1>}	C(C[5]C[5]N[5])2(H)	123.0930	0.363	4	123.0930	0.132	4	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Ni<3>,1|C<3>}	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	125.0280	0.419	2	123.6141	0.779	16	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	123.1913	0.503	12	123.6141	0.779	16	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Ni<5>,1|C<3>}	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	124.7370	0.245	2	123.6141	0.779	16	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Rh<4>,1|C<3>}	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	123.2930	0.239	4	123.2862	0.079	6	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|Rh<6>,1|C<3>}	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	123.2725	0.474	2	123.2862	0.079	6	123.4582	0.543	26	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	127.5650	0.154	2	127.5650	0.024	2	127.5650	0.024	2	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	129.4800	0.000	1	129.4800	0.000	1	129.4800	0.000	1	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Co)(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(CC[5a]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.8350	0.000	1	122.8350	0.000	1	124.3675	7.046	6	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5a]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.9620	0.000	1	122.9620	0.000	1	124.3675	7.046	6	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(CC[5a]H){3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	129.7080	0.000	1	129.7080	0.000	1	124.3675	7.046	6	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Zn)(CC[5a]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Zn)(CC[5a]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.5667	0.481	3	123.5667	0.231	3	124.3675	7.046	6	126.4634	20.697	134	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:C-2:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCH)(CC)	123.1950	0.000	1	123.1950	0.000	1	123.1950	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCH)(OC)	120.0750	0.000	1	120.0750	0.000	1	120.0750	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(COO)(CN)	125.2690	0.000	1	125.2690	0.000	1	125.2690	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5a]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	123.9650	0.000	1	123.9650	0.000	1	123.9650	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	124.8740	0.000	1	124.8740	0.000	1	124.8740	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:N-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NO)	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	123.2520	0.000	1	123.2520	0.000	1	123.2520	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|C<4>,2|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	124.1560	0.000	1	124.1560	0.000	1	124.1560	0.000	1	123.3822	2.707	8	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	125.3090	0.000	1	125.3090	0.000	1	124.6845	0.780	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	124.0600	0.000	1	124.0600	0.000	1	124.6845	0.780	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]2)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]2){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|C<4>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	123.6860	0.000	1	123.6860	0.000	1	125.0060	3.485	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]2)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]2){1|C<3>,2|H<1>}	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	126.3260	0.000	1	126.3260	0.000	1	125.0060	3.485	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{3|C<4>}	C(C[5]C[5]N[5])(CCC)(COO)	125.8030	0.000	1	125.8030	0.000	1	125.4020	0.322	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(COO)2	125.0010	0.000	1	125.0010	0.000	1	125.4020	0.322	2	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	127.9990	0.000	1	127.9990	0.000	1	127.9990	0.000	1	125.4549	2.109	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC[5a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(NC[5a]H)(CH3)	127.9025	0.565	2	127.9025	0.319	2	127.7953	0.194	3	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N-3:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC[6a]H)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(NC[6a]H)(CH3)	127.5810	0.000	1	127.5810	0.000	1	127.7953	0.194	3	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:Si-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|N<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	126.5975	0.049	2	126.5975	0.002	2	126.3190	0.111	4	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]C){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2{1|N<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	126.0405	0.144	2	126.0405	0.021	2	126.3190	0.111	4	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:P-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]P)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(PC[6a]2O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]P){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(PC[6a]2O)	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	125.9568	4.484	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCH)	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCH){2|C<4>}	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2)(CH3)(H)	129.2290	0.161	4	129.2290	0.026	4	129.2290	0.026	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:F-1:F-1:	C[5]-3:P-4:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP)	C[5](C[5]C[5]FF)(C[5]C[5]C)(F)2	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP){1|C<3>,2|F<1>}	C[5](C[5]C[5]FF)(C[5]C[5]C)(F)2{1|C<3>,1|F<1>}	C(C[5]C[5]2)(PC[6a]3)(H)	120.4680	1.133	2	120.3263	0.702	3	120.3263	0.702	3	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:F-1:F-1:	C[5]-3:P-4:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP)	C[5](C[5]C[5]FF)(C[5]C[5]C)(F)2	C(C[5]C[5]2)(PC[6a]3)(H)	C[5](C[5]C[5]FF)(C[5]C[5]F)(CHP){1|O<1>,2|F<1>}	C[5](C[5]C[5]FF)(C[5]C[5]C)(F)2{1|F<1>,1|O<1>}	C(C[5]C[5]2)(PC[6a]3)(H)	120.0430	0.000	1	120.3263	0.702	3	120.3263	0.702	3	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	122.7960	0.000	1	122.7960	0.000	1	127.2108	12.279	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCH){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2)(CHHN)(H)	126.1590	0.000	1	126.1590	0.000	1	127.2108	12.279	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]2H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]C)(H)2{1|Fe<10>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	129.9440	1.140	2	129.9440	1.299	2	127.2108	12.279	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCHH)(O)	122.5810	0.000	1	122.5810	0.000	1	121.8858	0.757	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{3|H<1>}	C(C[5]C[5]2)(CH3)(O)	120.6240	0.000	1	120.6240	0.000	1	121.8858	0.757	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(CH3)(O)	122.1690	0.191	2	122.1690	0.036	2	121.8858	0.757	4	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(CHHN)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]C)(H)2{1|S<4>,2|C<4>,6|H<1>}	C(C[5]C[5]N[5])(CHHN)(H)	127.1560	0.000	1	127.1560	0.000	1	127.1560	0.000	1	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:S-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS){2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(SC[6a]OO)(H)	128.7880	0.000	1	128.7880	0.000	1	128.7880	0.000	1	125.3074	15.837	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:N-2:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CCN)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(NN)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CCN){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2)(CH3)(NN)	122.0680	0.000	1	122.0680	0.000	1	122.0680	0.000	1	125.1730	6.545	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-2:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCC){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(CN)	123.0380	0.000	1	123.0380	0.000	1	123.0380	0.000	1	125.1730	6.545	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(OAl)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|O<2>,2|H<1>}	C(C[5]C[5]2)(CH3)(OAl)	126.9197	1.190	3	126.9197	1.415	3	126.9197	1.415	3	125.1730	6.545	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(NCC)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CCN){1|B<4>,1|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2{1|B<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(NCC)	119.5520	0.344	2	119.5520	0.118	2	119.5520	0.118	2	122.8585	16.334	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(COO)	124.5600	0.000	1	124.5600	0.000	1	124.5600	0.000	1	122.8585	16.334	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(NCH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(CCHH)(NCH)	127.7700	0.000	1	127.7700	0.000	1	127.7700	0.000	1	122.8585	16.334	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	122.4440	0.000	1	122.4440	0.000	1	123.1375	0.962	2	123.1375	0.962	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCC){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]2)(CC[5a]HH)(CH3)	123.8310	0.000	1	123.8310	0.000	1	123.1375	0.962	2	123.1375	0.962	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[5]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[5]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	130.7560	0.071	2	130.7560	0.005	2	130.7560	0.005	2	126.2480	27.627	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2)(O)	122.6310	0.000	1	122.6310	0.000	1	121.7400	1.588	2	126.2480	27.627	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{3|H<1>}	C(C[5]C[5]2H)(C[5]C[5]2)(O)	120.8490	0.000	1	120.8490	0.000	1	121.7400	1.588	2	126.2480	27.627	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6]-4:C[5]-3:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	134.3720	0.000	1	134.3720	0.000	1	134.3720	0.000	1	134.3720	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[6]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6]O[5]H)(N[5]C[6a]C[5])(CHH)	C[5](C[6]C[6]2H)(C[5]N[5]C)(O[5]C[5])(H)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]O[5]H)(N[5]C[6a]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[6]C[6]2H)(C[5]N[5]C)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(H)2	128.1980	0.000	1	128.1980	0.000	1	128.1980	0.000	1	128.1980	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.3263	1.134	3	132.3263	1.285	3	132.3263	1.285	3	128.7080	27.107	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]HO)(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(CCH){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]C[5]C)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2)(CCH)(H)	125.2380	0.000	1	125.2380	0.000	1	125.2380	0.000	1	128.7080	27.107	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]H){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(OC)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.3230	0.000	1	121.3230	0.000	1	121.3230	0.000	1	128.7080	27.107	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CC[6]HH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(OC)(H){1|O<1>}	C(C[5]C[5]2)(CC[6]HH)(H)	130.5090	0.228	2	130.5090	0.052	2	130.3897	1.672	4	130.3897	1.672	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(OC[6a])(H)	C(C[5]C[5]2)(CC[6]HH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(OC[6a])(H){1|O<1>}	C(C[5]C[5]2)(CC[6]HH)(H)	128.7040	0.000	1	128.7040	0.000	1	130.3897	1.672	4	130.3897	1.672	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(CC[6]HH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(OH)(H){1|O<1>}	C(C[5]C[5]2)(CC[6]HH)(H)	131.8370	0.000	1	131.8370	0.000	1	130.3897	1.672	4	130.3897	1.672	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC)	C[5](C[3x5]C[3x5]C[5,6]O[5])(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC){2|C<4>,2|O<2>}	C[5](C[3x5]C[3x5]C[5,6]O[5])(C[5]C[5]C)(OC)(H){1|B<3>,1|O<2>,5|C<4>}	C(C[5]C[5]2)(CH3)(CHH)	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-2:C-2:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO)	C[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(CN)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(CN)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	120.2530	0.000	1	120.2530	0.000	1	120.2530	0.000	1	120.2530	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-2:C-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5]O)(CC[6a]H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CN)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]CC)(C[5]C[5]O)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CN)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.8550	0.000	1	131.8550	0.000	1	131.8550	0.000	1	131.8550	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-2:C-2:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]2)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]2){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2{1|H<1>,3|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	126.5880	0.000	1	126.5880	0.000	1	126.5880	0.000	1	126.5880	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:2:2:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-2:C-2:	C[5]-3:P-4:C-3:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2	C(C[5]C[5]2)(PC[6a]3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2{2|H<1>,3|C<3>}	C(C[5]C[5]2)(PC[6a]3)(COO)	122.5045	0.187	2	122.5045	0.035	2	122.5045	0.035	2	122.5045	0.035	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(CHH)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(CHH){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]2)(H)2	128.6090	0.000	1	128.6090	0.000	1	130.1930	5.018	2	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]O)(CHH)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]O)(CHH){4|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C(C[5]C[5]2)(H)2	131.7770	0.000	1	131.7770	0.000	1	130.1930	5.018	2	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(CHO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(CHO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]2)(H)(O)	120.6530	0.000	1	120.6530	0.000	1	120.6530	0.000	1	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CHH)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CHH){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(H)2	129.9150	0.000	1	129.9150	0.000	1	129.9150	0.000	1	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){4|C<3>,5|H<1>}	C(C[5]C[5]2)(O)2	122.3620	0.000	1	122.3620	0.000	1	122.3620	0.000	1	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]S)(CHH)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]S)(CHH){2|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|C<4>,1|N<3>,1|O<2>,1|S<4>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5])(H)2	126.1450	0.000	1	126.1450	0.000	1	126.1450	0.000	1	126.5768	19.072	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	122.3435	1.054	2	122.3435	1.112	2	122.9580	1.689	3	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	124.1870	0.000	1	124.1870	0.000	1	122.9580	1.689	3	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){4|C<3>,6|H<1>}	C(C[5]C[5]2)(OC)(O)	120.8820	0.000	1	121.3050	0.358	2	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5]2)(OC)(O)	121.7280	0.000	1	121.3050	0.358	2	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	122.7870	0.000	1	122.7870	0.000	1	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	118.4420	0.000	1	118.4420	0.000	1	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO)	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(OH)(O)	117.4065	1.603	2	117.4065	2.570	2	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<2>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<2>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5]2)(OC)(O)	121.4300	0.000	1	121.6050	3.929	6	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|F<1>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	122.7600	3.164	2	121.6050	3.929	6	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	C(C[5]C[5]2)(OC)(O)	119.7390	0.000	1	121.6050	3.929	6	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|C<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,2|C<2>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	122.7780	0.000	1	121.6050	3.929	6	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|F<1>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	120.1630	0.000	1	121.6050	3.929	6	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,4|C<3>,5|H<1>}	C(C[5]C[5]2)(OC)(O)	122.8050	0.569	2	122.8050	0.323	2	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C(C[5]C[5]2)(OC)(O)	120.1170	0.000	1	120.1170	0.000	1	120.9339	4.862	15	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]C)(CCO)(H){1|O<1>,3|H<1>,4|C<4>}	C(C[5]C[5]2)(OC)(O)	123.9930	0.000	1	123.9930	0.000	1	121.6625	10.862	2	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO){1|H<1>,2|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H){4|C<3>}	C(C[5]C[5]2)(OC)(O)	119.3320	0.000	1	119.3320	0.000	1	121.6625	10.862	2	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H){3|H<1>}	C(C[5]C[5]2)(OC)(O)	119.0090	0.000	1	119.0090	0.000	1	120.5863	9.901	4	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2)(OC)(O)	119.0185	0.298	2	119.0185	0.089	2	120.5863	9.901	4	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CN[5]O)(H){1|C<4>,2|C<3>}	C(C[5]C[5]2)(OC)(O)	125.2990	0.000	1	125.2990	0.000	1	120.5863	9.901	4	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]N[5]C)(H){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C(C[5]C[5]N[5])(OC)(O)	128.6485	0.424	2	128.6485	0.179	2	128.6485	0.179	2	121.7835	8.748	27	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|I<1>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(C[5]N[5]2)(O)	121.4490	0.000	1	121.4490	0.000	1	121.4490	0.000	1	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]O[5])(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]O[5])(CC[6a]O){6|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	121.1560	0.000	1	121.1560	0.000	1	121.1560	0.000	1	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO)	C[5](C[5,6]N[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]N[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<2>,1|S<2>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(COO)(O)	120.9490	0.000	1	120.9490	0.000	1	120.9490	0.000	1	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]H)(CC[6a]O)	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]H)(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(C[5]C[5]C)(H){2|C<3>,2|N<3>,2|O<1>,5|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	120.4670	0.000	1	120.4670	0.000	1	120.4670	0.000	1	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<2>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2)(CCH)(H)	124.2267	0.519	3	123.3920	1.765	11	123.4828	1.704	12	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<3>,2|C<2>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2)(CCH)(H)	123.0790	1.426	8	123.3920	1.765	11	123.4828	1.704	12	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<3>,2|C<2>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2)(CC[6a]C)(H)	124.4820	0.000	1	124.4820	0.000	1	123.4828	1.704	12	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.5420	0.000	1	132.5420	0.000	1	132.4760	0.009	2	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.4100	0.000	1	132.4100	0.000	1	132.4760	0.009	2	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.0895	0.491	4	118.0895	0.241	4	119.5410	10.715	5	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]N)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	125.3470	0.000	1	125.3470	0.000	1	119.5410	10.715	5	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]H){1|H<1>,1|O<2>}	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.4990	5.295	2	129.4990	28.035	2	129.4990	28.035	2	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CC[5]C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(CC[5]C)(O)	120.4050	0.000	1	120.4050	0.000	1	120.4050	0.000	1	123.3798	17.430	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-3:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO){3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2)(CCH)(OH)	131.6990	0.000	2	131.6990	0.000	2	131.6990	0.000	2	131.6990	0.000	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:N-3:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[6a]N)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(NHS)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[6a]N){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(NHS)	126.8020	0.000	1	126.8020	0.000	1	126.8020	0.000	1	126.8020	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C(C[5]C[5]2)(CH3)(O)	121.8320	0.000	1	121.8320	0.000	1	121.8320	0.000	1	126.1398	6.263	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:Cl-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(Cl)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]2)(CH3)(Cl)	127.4405	0.496	2	127.4405	0.246	2	127.4405	0.246	2	126.1398	6.263	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)(H){2|H<1>}	C(C[5]C[5]2)(CCCH)(H)	126.9930	1.187	2	126.9930	1.408	2	126.9930	1.408	2	126.1398	6.263	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)2(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)2(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	126.5087	0.929	4	126.3918	0.715	5	126.3918	0.715	5	126.0913	1.114	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)2(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)2(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	125.9240	0.000	1	126.3918	0.715	5	126.3918	0.715	5	126.0913	1.114	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCC)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCC){1|C<3>,2|H<1>}	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)2	124.5890	0.000	1	124.5890	0.000	1	124.5890	0.000	1	126.0913	1.114	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]C[6a]O)(C[5]C[6a]C[5])(CC[6a]H)	C[5](C[5,6]C[5]S[6]2)(C[6a]C[6a]2)(C[5]C[5]C)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]C[6a]O)(C[5]C[6a]C[5])(CC[6a]H){1|H<1>,2|S<2>,4|C<3>}	C[5](C[5,6]C[5]S[6]2)(C[6a]C[6a]2)(C[5]C[5]C)(OH){2|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.1300	0.000	1	129.1300	0.000	1	129.1300	0.000	1	123.9485	53.696	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:C-2:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN){3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	118.7670	0.000	1	118.7670	0.000	1	118.7670	0.000	1	123.9485	53.696	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:C-2:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN){2|C<3>}	C(C[5]C[5]2)(CH3)(H)	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1	121.9920	3.743	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH){1|C<4>}	C(C[5]C[5]2)(CH3)(O)	120.6240	0.000	1	120.6240	0.000	1	120.6240	0.000	1	121.9920	3.743	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)(CCH){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5]2)(OC)(O)	122.3260	0.000	1	122.3260	0.000	1	122.3260	0.000	1	121.3477	1.605	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO)	C[5](C[5]C[5]PdC)(C[6a]C[6a]2)2(C[5]C[5]C)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO){1|Pd<5>,1|C<4>,7|C<3>}	C[5](C[5]C[5]PdC)(C[6a]C[6a]2)2(C[5]C[5]C){4|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	119.5150	0.000	1	119.5150	0.000	1	119.5150	0.000	1	121.3477	1.605	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO)	C[5](C[6]C[6]2Pd)(C[6a]C[6a]2)(C[5]C[5]C)2	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO){1|Pd<5>,2|C<4>,6|C<3>}	C[5](C[6]C[6]2Pd)(C[6a]C[6a]2)(C[5]C[5]C)2{4|H<1>,6|C<3>}	C(C[5]C[5]2)(OC)(O)	122.0330	0.000	1	122.0330	0.000	1	122.0330	0.000	1	121.3477	1.605	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	P[5]-4:C[6a]-3:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO)	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO){5|C<3>}	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO){2|H<1>,8|C<3>}	C(C[5]C[5]2)(OC)(O)	121.5170	0.000	1	121.5170	0.000	1	121.5170	0.000	1	121.3477	1.605	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]C[5]N)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]C[5]N)(CC[6a]2){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{1|N<2>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	128.0870	0.000	1	128.0870	0.000	1	128.0870	0.000	1	128.0870	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:3:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:N-3:C-3:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	C(C[5]C[5]2)(CH3)(O)	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]S)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CC[6a]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	129.8540	0.000	1	129.8540	0.000	1	129.8540	0.000	1	129.8540	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CHH)	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(CHH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2)(H)2	129.4200	0.000	1	129.4200	0.000	1	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2)(H)2	130.6086	0.526	7	130.6479	0.249	8	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2)(H)2	130.9230	0.000	1	130.6479	0.249	8	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2)(H)2	130.7500	0.000	1	130.7500	0.000	1	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<3>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|C<3>}	C(C[5]C[5]2)(H)2	130.6360	0.000	1	130.5434	0.449	15	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2)(H)2	130.9473	0.664	3	130.5434	0.449	15	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(H)2	131.1200	0.374	3	130.5434	0.449	15	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2)(H)2	130.1641	0.595	8	130.5434	0.449	15	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2)(H)2	133.8680	0.000	1	132.6585	2.926	2	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2)(H)2	131.4490	0.000	1	132.6585	2.926	2	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2)(H)2	130.7780	0.000	1	130.7780	0.000	1	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]2)(H)2	129.7310	1.050	5	129.7310	1.102	5	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(C[5]C[5]2)(H)2	129.2967	1.444	3	129.5651	1.384	7	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(C[5]C[5]2)(H)2	129.7665	1.119	4	129.5651	1.384	7	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H){1|O<1>}	C(C[5]C[5]2)(H)2	130.3505	0.349	2	130.3505	0.122	2	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]2)(H)2	130.3026	0.698	7	130.3026	0.487	7	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]2)(H)2	130.0314	0.988	5	130.0314	0.976	5	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]2)(H)2	130.4462	1.337	4	130.4462	1.788	4	130.3443	0.981	58	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2)(H)(O)	121.6000	0.000	1	121.6000	0.000	1	121.6000	0.000	1	130.1961	2.260	59	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CF3)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CF3)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	122.5975	0.220	2	122.5975	0.048	2	121.5670	3.210	3	121.5670	3.210	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(CHHO)(H)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(CHHO)(H){1|C<4>,4|C<3>}	C(C[5]C[5]2)(OC)(O)	119.5060	0.000	1	119.5060	0.000	1	121.5670	3.210	3	121.5670	3.210	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]O)(CC[6a]H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]O)(CC[6a]H){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CH3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.1520	0.000	1	132.1520	0.000	1	132.1520	0.000	1	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:N-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C(C[5]C[5]2)(NC[6a]C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2)(NC[6a]C)(O)	121.4220	0.000	1	121.4220	0.000	1	121.4220	0.000	1	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.9030	0.000	1	131.9030	0.000	1	130.5447	7.316	7	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.9160	1.015	3	131.9160	1.030	3	130.5447	7.316	7	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	132.7480	0.000	1	132.7480	0.000	1	130.5447	7.316	7	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]H){1|H<1>,1|O<2>}	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	126.7070	0.202	2	126.7070	0.041	2	130.5447	7.316	7	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	117.8550	0.000	1	117.8550	0.000	1	120.3175	12.128	2	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	122.7800	0.000	1	122.7800	0.000	1	120.3175	12.128	2	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]Co)(CC[5]H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]Co)(CC[5]H){1|O<2>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5])2(H)	121.9370	0.000	1	121.9370	0.000	1	121.9370	0.000	1	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(C[5]C[5]N[5])2(H)	122.4540	0.000	1	123.3215	0.227	6	123.3215	0.227	6	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])2(H)	123.4950	0.242	5	123.3215	0.227	6	123.3215	0.227	6	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CF3)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CF3)(H){3|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	125.0540	0.000	1	125.0540	0.000	1	125.0540	0.000	1	126.0496	21.418	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[6a]-3:C-3:	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C)	C[5](C[5]O[5]CH)(C[5]N[5]C)(CH3)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(C[5]N[5]C)(CH3)(H){1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	126.8140	0.000	1	126.8140	0.000	1	126.8140	0.000	1	126.8140	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(C[5]C[5]N[5])2(CH3)	124.2840	0.000	1	123.9452	0.631	13	123.9452	0.631	13	123.9452	0.631	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])2(CH3)	124.2947	1.048	6	123.9452	0.631	13	123.9452	0.631	13	123.9452	0.631	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,2|C<4>}	C(C[5]C[5]N[5])2(CH3)	123.8240	0.000	1	123.9452	0.631	13	123.9452	0.631	13	123.9452	0.631	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(C[5]C[5]N[5])2(CH3)	123.4824	0.192	5	123.9452	0.631	13	123.9452	0.631	13	123.9452	0.631	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(CCH)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(CCH){1|C<3>,2|C<4>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5]C[5]2)(CH3)(H)	130.1690	0.000	1	130.1690	0.000	1	130.1690	0.000	1	125.3497	18.520	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CCCH)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2)(CCCH)(O)	121.8910	0.000	1	121.8910	0.000	1	121.8910	0.000	1	125.3497	18.520	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|S<4>}	C(C[5]C[5]2)(CH3)(O)	123.9890	0.000	1	123.9890	0.000	1	123.9890	0.000	1	125.3497	18.520	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)(OP)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]2)(CH3)(OP)	127.4360	0.000	1	127.4360	0.000	1	127.4360	0.000	1	127.4360	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:N-3:	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H)	C(C[5]C[5]2)(CH3)(NHH)	C[5](C[5]C[3,5]CH)(C[5]C[5]O)(CCN){2|C<4>,2|H<1>}	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H){2|Cl<1>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(NHH)	128.3700	0.000	1	128.3700	0.000	1	128.3700	0.000	1	128.3700	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2)(CH3)2	127.2370	0.465	2	127.2370	0.216	2	127.2370	0.216	2	127.2370	0.216	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-3:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	123.0480	0.000	1	123.0480	0.000	1	123.0480	0.000	1	123.0480	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:2:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CHH)	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CHH){1|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]2)(H)2	128.7620	0.000	1	128.7620	0.000	1	128.7620	0.000	1	128.7620	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-3:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[6a]O){1|C<2>,1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH){1|C<2>,1|C<3>,1|C<4>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	120.3670	0.000	1	120.3670	0.000	1	120.3670	0.000	1	120.3670	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CO)(C[5]N[5]C)(CC[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CO)(C[5]N[5]C)(CC[6a]2){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	126.4210	0.000	1	126.4210	0.000	1	126.4210	0.000	1	126.4210	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-3:C-4:O-1:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH)	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH){3|H<1>}	C(C[5]C[5]2)(CCHH)(O)	126.5340	0.000	1	126.5340	0.000	1	126.5340	0.000	1	126.5340	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:2:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-3:C-4:N-2:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCN)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2)(CH3)(NN)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCN){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){3|H<1>}	C(C[5]C[5]2)(CH3)(NN)	122.9850	0.000	1	122.9850	0.000	1	122.9850	0.000	1	122.9850	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO){2|C<3>}	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(OC)(O)	122.0700	0.000	1	122.0700	0.000	1	122.0700	0.000	1	125.6880	5.141	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]N[5])(OC)(O)	126.5925	1.183	4	126.5925	1.400	4	126.5925	1.400	4	125.6880	5.141	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[3x5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-3:O-1:	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO)	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO){1|C<3>,1|O<2>,2|C<4>}	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2)(COO)(O)	122.8950	0.000	1	122.8950	0.000	1	122.8950	0.000	1	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-3:C[5]-3:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	124.5310	0.000	1	124.5310	0.000	1	124.5310	0.000	1	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH){4|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]2)(COO)(H)	122.1575	1.344	2	122.1575	1.807	2	125.9450	43.939	3	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	133.5200	0.000	1	133.5200	0.000	1	125.9450	43.939	3	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]O)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CC)(C[5]N[5]O)(CC[6a]H){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.1110	0.000	1	121.1110	0.000	1	128.1370	98.729	2	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]H){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	135.1630	0.000	1	135.1630	0.000	1	128.1370	98.729	2	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Co<5>,1|N<2>}	C(C[5]C[5]N[5])2(H)	123.1955	0.368	2	123.1955	0.136	2	124.5486	2.211	14	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<5>,1|C<3>}	C(C[5]C[5]N[5])2(H)	123.5330	0.000	1	123.7091	0.791	7	124.5486	2.211	14	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])2(H)	123.7385	0.971	6	123.7091	0.791	7	124.5486	2.211	14	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Fe<4>,1|N<2>}	C(C[5]C[5]N[5])2(H)	126.0620	0.171	2	126.0620	0.029	2	124.5486	2.211	14	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Ni<4>,1|N<2>}	C(C[5]C[5]N[5])2(H)	126.4007	0.426	3	126.4007	0.182	3	124.5486	2.211	14	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.4210	0.000	1	123.4210	0.000	1	123.5022	0.970	5	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Cu)(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5]Cu)(CC[5a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.2380	0.000	1	123.2380	0.000	1	123.5022	0.970	5	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]Zn)(CC[5a]H)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]CC)(N[5]C[5]Zn)(CC[5a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.6173	1.372	3	123.6173	1.882	3	123.5022	0.970	5	124.7203	10.331	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[6]-3:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2)(C[6]C[6]2)(OC)	124.6520	0.000	1	124.6520	0.000	1	124.6520	0.000	1	124.6520	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<3>}	C(C[5]C[5]N[5])2(CH3)	126.1310	0.000	1	127.1312	1.867	13	127.1312	1.867	13	127.1312	1.867	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])2(CH3)	128.6990	0.573	5	127.1312	1.867	13	127.1312	1.867	13	127.1312	1.867	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5])2(CH3)	125.4410	0.000	1	127.1312	1.867	13	127.1312	1.867	13	127.1312	1.867	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5])2(CH3)	126.2732	0.326	6	127.1312	1.867	13	127.1312	1.867	13	127.1312	1.867	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3)	C(C[5]C[5]2)(CC[5]CO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2)(CC[5]CO)(H)	131.5270	0.000	1	131.5270	0.000	1	132.6625	2.579	2	132.6625	2.579	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(CH3)(H)	133.7980	0.000	1	133.7980	0.000	1	132.6625	2.579	2	132.6625	2.579	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:O-2:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2	C(C[5]C[5]2)(CCCH)(OH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO){1|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CCCH)(OH)	130.2480	0.000	1	130.2480	0.000	1	130.2480	0.000	1	129.9400	0.190	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2)(CCHH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2)(CCHH)(OH)	129.6320	0.000	1	129.6320	0.000	1	129.6320	0.000	1	129.9400	0.190	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(CH3)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(CH3)2{1|C<4>,4|C<3>}	C(C[5]C[5]2)(CH3)2	126.3990	0.000	1	126.3990	0.000	1	126.3990	0.000	1	126.3385	0.007	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCC)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCC){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)2	126.2780	0.000	1	126.2780	0.000	1	126.2780	0.000	1	126.3385	0.007	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]2)(H)2	130.9720	0.611	10	130.9720	0.373	10	130.9886	0.339	11	130.8270	0.622	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH)	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHH){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]2)(H)2	131.1550	0.000	1	131.1550	0.000	1	130.9886	0.339	11	130.8270	0.622	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]O[5]O)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]2H)(C[5]O[5]O)(CHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(H)2	129.0490	0.000	1	129.0490	0.000	1	129.0490	0.000	1	130.8270	0.622	12	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]O)(CC[6a]H)	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]2H)(C[5]C[5]O)(CC[6a]H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	131.5400	0.000	1	131.5400	0.000	1	131.5400	0.000	1	131.5400	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(CH3)(CCH)	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:3:3:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-3:C-3:	C[5]-4:Si-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]SiH)(C[5]C[5]H)(CCC)	C[5](C[5]C[5]HH)(SiC[6a]2C)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5]SiH)(C[5]C[5]H)(CCC){3|H<1>}	C[5](C[5]C[5]HH)(SiC[6a]2C)(C[5]C[5]C)(H){2|H<1>}	C(C[5]C[5]2)(CH3)2	128.5070	0.000	1	128.5070	0.000	1	128.5070	0.000	1	128.5070	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[3,5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH)	C[5](C[5]C[3,5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[3,5,6]C[5])(H)2	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]O[5]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[3,5,6]C)(O[5]C[5,6])(H)2{2|C<4>,2|O<2>}	C(C[5]C[3,5,6]C[5])(H)2	129.0390	0.000	1	129.0390	0.000	1	129.0390	0.000	1	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CHH)	C[5](C[5]C[5,5]C)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CHH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5]C)(O[5]C[5])(H)2{1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5])(H)2	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:I-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHI)	C[5](C[5]C[5,5]C)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5])(H)(I)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHI){2|C<3>,3|H<1>}	C[5](C[5]C[5,5]C)(O[5]C[5,5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(H)(I)	127.0330	0.000	1	127.0330	0.000	1	127.0330	0.000	1	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5])(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CHH){3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5])(H)2{3|C<3>}	C(C[5]C[5]2)(H)2	126.6890	0.000	1	126.6890	0.000	1	127.4145	1.053	2	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]N[5])(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]N[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]N[5])(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2)(H)2	128.1400	0.000	1	128.1400	0.000	1	127.4145	1.053	2	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]2O)(C[5]O[5]HH)(CHH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]2O)(C[5]O[5]HH)(CHH){1|H<1>,4|C<4>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2)(H)2	125.8670	0.000	1	125.8670	0.000	1	125.8670	0.000	1	126.8818	2.578	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(CC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CCH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(CC)(H)	124.2670	1.198	2	124.2670	1.435	2	124.2670	1.435	2	124.2670	1.435	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:Br-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	124.0350	0.502	2	124.0350	0.252	2	124.0350	0.252	2	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	125.1810	0.288	5	125.1810	0.083	5	125.1810	0.083	5	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	128.5740	0.000	1	125.6278	12.060	4	125.6278	12.060	4	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	121.2740	0.000	1	125.6278	12.060	4	125.6278	12.060	4	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	126.3315	2.749	2	125.6278	12.060	4	125.6278	12.060	4	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CCH)(H)	122.4620	0.000	1	122.4620	0.000	1	122.4620	0.000	1	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN)	C[5](C[5]C[5]C)(O[5]N[5])(H)2	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN){3|C<3>}	C[5](C[5]C[5]C)(O[5]N[5])(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2)(NCS)(H)	122.1920	0.000	1	122.1920	0.000	1	122.1920	0.000	1	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]H){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.1130	0.000	1	130.1130	0.000	1	128.8523	0.633	6	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CC[6a]H){2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.0310	0.000	1	129.0310	0.000	1	128.8523	0.633	6	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]H){1|H<1>,1|O<2>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.2123	0.204	3	128.2123	0.042	3	128.8523	0.633	6	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.3330	0.000	1	129.3330	0.000	1	128.8523	0.633	6	126.0134	7.077	19	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]B[5])	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]B[5]){2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	124.7650	0.652	2	124.7650	0.425	2	124.7650	0.425	2	124.7650	0.425	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C){2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	124.4660	0.000	1	124.4660	0.000	1	125.1720	0.997	2	125.1720	0.997	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	125.8780	0.000	1	125.8780	0.000	1	125.1720	0.997	2	125.1720	0.997	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:4:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:Cl-1:	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC)	C[5](C[5]C[4,5]C)(O[5]C[4,5])(H)2	C(C[5]C[4,5]C[5])(CH3)(Cl)	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC){1|C<3>,1|N<3>,1|O<1>}	C[5](C[5]C[4,5]C)(O[5]C[4,5])(H)2{1|Cl<1>,1|N<3>,2|C<3>}	C(C[5]C[4,5]C[5])(CH3)(Cl)	125.7950	0.000	1	125.7950	0.000	1	125.7950	0.000	1	124.9506	4.660	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	123.5973	0.682	6	123.5973	0.465	6	123.7633	0.580	7	124.9506	4.660	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH){2|C<3>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2)(CHHN)(H)	124.7590	0.000	1	124.7590	0.000	1	123.7633	0.580	7	124.9506	4.660	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH)	C[5](C[5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2)(SiC3)(H)	128.6840	0.000	2	128.6840	0.000	2	128.6840	0.000	2	124.9506	4.660	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH)	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH){1|C<3>}	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2)(CH3)(H)	127.4100	0.000	1	127.4100	0.000	1	127.4100	0.000	1	127.4100	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(CHH)	C[5](C[5]C[5]C)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2)(H)2	126.8610	0.000	1	126.8610	0.000	1	126.9030	0.007	3	126.9030	0.007	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[6a]C[5]H)(C[5]O[5]CH)(CHH)	C[5](C[5]C[5]C)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[6a]C[5]H)(C[5]O[5]CH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2)(H)2	126.9240	0.105	2	126.9240	0.011	2	126.9030	0.007	3	126.9030	0.007	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:O-2:	C[5,6]-3:C[5]-3:H-1:	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH){2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	126.1490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:4:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5a]-3:C[5]-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(CC[5a]H)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(CH3)2	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(CC[5a]H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(O[5]C[5,6])(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	122.3240	0.000	1	122.3240	0.000	1	122.3240	0.000	1	124.4545	9.078	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5,6]-3:C[5]-3:H-1:	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	C[5](C[5]C[5]C)(O[5]O[5])(CH3)2	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	C[5](C[5]C[5]C)(O[5]O[5])(CH3)2{1|C<4>,1|O<2>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	126.5850	0.000	1	126.5850	0.000	1	126.5850	0.000	1	124.4545	9.078	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:2:4:4:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C-4:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH)	C[5](C[5]C[5,5]C)(O[5]C[5])(CH3)2	C(C[5]C[5,5]C[5])(CHHI)(H)	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(CCH){1|H<1>,2|C<3>,2|O<1>}	C[5](C[5]C[5,5]C)(O[5]C[5])(CH3)2{1|O<1>,2|C<3>}	C(C[5]C[5,5]C[5])(CHHI)(H)	122.7090	0.000	1	122.7090	0.000	1	122.7090	0.000	1	122.7090	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[3x5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2	C(C[5]C[3x5]C[5])(H)2	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|N<3>,1|S<4>,3|C<4>,4|H<1>}	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	C(C[5]C[3x5]C[5])(H)2	125.5480	0.000	1	124.7230	1.361	2	124.7230	1.361	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[3x5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2	C(C[5]C[3x5]C[5])(H)2	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|O<2>,1|S<4>,3|C<4>,4|H<1>}	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	C(C[5]C[3x5]C[5])(H)2	123.8980	0.000	1	124.7230	1.361	2	124.7230	1.361	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|S<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5])(H)2	123.7580	0.000	1	123.7580	0.000	1	123.7580	0.000	1	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5])(H)2	126.0290	0.000	1	125.2815	1.118	2	125.2815	1.118	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,5]C[5])(H)2	124.5340	0.000	1	125.2815	1.118	2	125.2815	1.118	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2)(H)2	125.9670	0.000	1	125.9670	0.000	1	125.4931	0.542	11	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2)(H)2	125.7140	0.000	2	125.4606	0.737	8	125.4931	0.542	11	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.6596	0.803	5	125.4606	0.737	8	125.4931	0.542	11	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(H)2	123.9590	0.000	1	125.4606	0.737	8	125.4931	0.542	11	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	125.3860	0.000	2	125.3860	0.000	2	125.4931	0.542	11	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH){1|H<1>,2|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5]2)(H)2	123.2480	0.000	1	123.2480	0.000	1	124.9945	6.101	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH)	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5]2)(H)2	126.7410	0.000	1	126.7410	0.000	1	124.9945	6.101	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	S[5]-3:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]S[5]HH)2(CHH)	C[5](S[5]S[5]Ru)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]S[5]HH)2(CHH){2|Ru<6>}	C[5](S[5]S[5]Ru)(C[5]C[5]C)(H)2{1|Ru<6>,2|H<1>}	C(C[5]C[5]2)(H)2	121.4005	1.453	2	121.4005	2.112	2	121.4005	2.112	2	124.8491	2.426	20	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	121.9300	0.000	1	121.9300	0.000	1	121.9300	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|H<1>,5|C<3>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	129.1180	0.000	1	129.1180	0.000	1	129.1180	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5,5]C[5])(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|H<1>,5|C<3>}	C(C[6a]C[6a]N[6a])(C[5]C[5,5]C[5])(H)	128.2910	0.000	1	128.2910	0.000	1	128.2910	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	122.8730	0.485	2	122.8730	0.235	2	122.8730	0.235	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:F-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(N[5]C[5]C)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	128.5030	0.000	1	128.5030	0.000	1	128.5030	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5a]-3:C[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN){4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(H)2{1|H<1>,4|C<3>}	C(C[5]C[5]2)(NC[6a]S)(H)	131.1618	0.927	5	131.1618	0.860	5	131.1618	0.860	5	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2)(CCH)(H)	125.1200	0.000	1	125.1200	0.000	1	124.1700	1.805	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH){1|O<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]2)(CCH)(H)	123.2200	0.000	1	123.2200	0.000	1	124.1700	1.805	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(NCS)(H)	122.9930	0.000	1	122.9930	0.000	1	122.9930	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:Br-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	123.3840	0.000	1	123.3840	0.000	1	123.3840	0.000	1	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	121.9620	1.242	3	121.9620	1.543	3	121.9220	1.035	4	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	121.8020	0.000	1	121.8020	0.000	1	121.9220	1.035	4	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	122.5690	0.000	1	122.0280	0.585	2	122.0280	0.585	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	121.4870	0.000	1	122.0280	0.585	2	122.0280	0.585	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	127.9500	0.000	1	127.8892	0.083	6	127.8892	0.083	6	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	127.6687	0.135	3	127.8892	0.083	6	127.8892	0.083	6	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.1895	0.224	2	127.8892	0.083	6	127.8892	0.083	6	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	124.2138	0.655	6	124.2138	0.429	6	124.1626	0.346	8	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(I)	124.0090	0.464	2	124.0090	0.215	2	124.1626	0.346	8	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5]-3:N[5]-3:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(N[5]C[5]2)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2)(N[5]C[5]2)(H)	123.6710	0.100	2	123.6710	0.010	2	123.6710	0.010	2	125.3947	10.595	38	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	122.6300	0.000	1	122.6300	0.000	1	122.6300	0.000	1	122.6300	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:3:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2){1|C<3>,1|N<3>,1|S<4>,6|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)2	121.9310	0.401	3	121.9310	0.161	3	121.9310	0.161	3	122.5434	1.016	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5]){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	124.1440	0.000	1	124.1440	0.000	1	124.1440	0.000	1	122.5434	1.016	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	122.7800	0.000	1	122.7800	0.000	1	122.7800	0.000	1	122.5434	1.016	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CC[6a]C)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CC[6a]C)(CH3)	125.8050	0.000	1	125.8050	0.000	1	125.8050	0.000	1	125.4600	2.492	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	125.7395	2.526	2	125.7395	6.383	2	125.3450	3.658	3	125.4600	2.492	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	124.5560	0.000	1	124.5560	0.000	1	125.3450	3.658	3	125.4600	2.492	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	C(C[5]C[5,5]C[5])(SiC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(SiC3)(H)	125.5010	0.000	1	125.5010	0.000	1	125.5010	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,6,6]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6,6]C)(H)2	C(C[5]C[5,6,6]C[5])(CH3)(H)	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH){1|C<4>,2|H<1>,4|C<3>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6,6]C)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6,6]C[5])(CH3)(H)	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5])(CH3)(H)	125.6940	0.000	1	125.6940	0.000	1	125.6940	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(SiC3)(H)	124.5590	0.000	1	124.5590	0.000	1	124.5590	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH)	C[5](N[5,5]C[3x5,6]C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5](N[5,5]C[3x5,6]C[5])(C[5]C[5,6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	126.7390	0.000	1	126.7390	0.000	1	126.7390	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CCHH)(H)	121.2324	0.812	5	121.2324	0.659	5	123.1878	5.929	9	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	125.3910	0.000	1	125.3910	0.000	1	123.1878	5.929	9	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CH3)(H)	124.6830	0.000	1	124.6830	0.000	1	123.1878	5.929	9	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2)(CCHH)(H)	125.9920	0.000	1	125.9920	0.000	1	123.1878	5.929	9	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	126.4620	0.000	1	126.4620	0.000	1	123.1878	5.929	9	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:S-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(SC[6a]OO)(H)	126.1170	0.000	1	126.1170	0.000	1	126.1170	0.000	1	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH){1|C<3>,2|C<4>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2)(CH3)(H)	124.4685	1.273	2	124.4685	1.622	2	124.4685	1.622	2	124.2736	4.838	17	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CC3)(CN)	128.3250	0.844	2	128.3250	0.713	2	126.5957	9.328	3	125.8960	5.582	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CH3)(CN)	123.1370	0.000	1	123.1370	0.000	1	126.5957	9.328	3	125.8960	5.582	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:Si-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(SiC3)(CN)	124.8465	0.035	2	124.8465	0.001	2	124.8465	0.001	2	125.8960	5.582	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CH3)(COO)	120.0540	0.000	1	120.0540	0.000	1	120.0540	0.000	1	122.4005	11.012	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5]){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	124.7470	0.000	1	124.7470	0.000	1	124.7470	0.000	1	122.4005	11.012	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)2	125.1620	0.000	1	125.1620	0.000	1	125.1620	0.000	1	124.6900	0.446	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	124.2180	0.000	1	124.2180	0.000	1	124.2180	0.000	1	124.6900	0.446	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:1:1:	4:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	Si-4:C[5]-3:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(SiC[6a]2C)(C[5]C[5]2)(CN)	123.5600	0.000	1	123.5600	0.000	1	123.5600	0.000	1	123.5600	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	P[4,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:O-2:O-1:	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO)	C[5](C[5]P[4,5]C)(C[5]N[5]O)(OC)(H)	C(C[5]P[4,5]C[5])(OC)(O)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO){1|O<1>,1|P<3>,3|C<4>}	C[5](C[5]P[4,5]C)(C[5]N[5]O)(OC)(H){1|C<4>,2|N<3>}	C(C[5]P[4,5]C[5])(OC)(O)	122.9800	0.000	1	122.9800	0.000	1	122.9800	0.000	1	122.9800	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:O-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5,6]C)(C[5]C[5]H)(OH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(C[5]C[5]H)(OH)(H){1|H<1>,2|O<2>}	C(C[5]C[5,6]C[5])(CCH)(H)	126.9280	0.000	1	126.9280	0.000	1	126.9280	0.000	1	126.9280	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:S-2:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5,6a]HS)2(CC[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	C[5](C[5]C[5,6a]HS)2(CC[6a]C){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC)(H){1|S<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC3)	126.7115	6.440	2	126.7115	41.469	2	126.7115	41.469	2	126.7115	41.469	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:O[5]-2:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5]C[5]2)(CH3)(OS)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(H){3|C<3>,5|H<1>}	C(C[5]C[5]2)(CH3)(OS)	123.9110	0.000	1	123.9110	0.000	1	123.9110	0.000	1	123.9110	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-2:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)2	125.4110	0.000	1	125.4110	0.000	1	125.4110	0.000	1	125.4110	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:2:2:	3:4:3:	C[5]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:C-2:C-2:	C[5]-3:C-4:C-3:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC)	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2	C(C[5]C[5]2)(CC[6a]HH)(COO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC){1|C<3>,1|H<1>,1|N<2>}	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2{2|C<3>,3|H<1>}	C(C[5]C[5]2)(CC[6a]HH)(COO)	126.0245	0.166	2	126.0245	0.028	2	126.0245	0.028	2	126.0245	0.028	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:2:1:	P[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:O-2:O-1:	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO)	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO){1|N<3>,1|P<3>,4|C<3>}	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H){1|P<3>,2|C<3>}	C(C[5]C[5]P[5])(OC)(O)	123.5510	0.000	1	123.5510	0.000	1	123.5510	0.000	1	123.5510	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(C[5]N[5]O)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(C[5]N[5]O)(CCH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	125.6790	0.000	1	125.6790	0.000	1	125.6790	0.000	1	122.9996	25.810	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H){2|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.4330	0.000	1	121.4330	0.000	1	121.4330	0.000	1	122.9996	25.810	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N[5]-3:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(N[5]C[5]2)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5]2)(N[5]C[5]2)(H)	127.9865	0.368	2	127.9865	0.136	2	127.9865	0.136	2	122.9996	25.810	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5,5a]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(NC[6a]S)(H)	C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CHN){4|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|H<1>,5|C<3>}	C(C[5]C[5]2)(NC[6a]S)(H)	118.9336	1.082	5	118.9336	1.171	5	118.9336	1.171	5	122.9996	25.810	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN){3|C<3>}	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|C<3>,4|H<1>}	C(C[5]C[5]2)(NCS)(H)	132.2430	0.000	1	132.2430	0.000	1	132.2430	0.000	1	122.9996	25.810	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	124.3750	0.000	1	124.3750	0.000	1	124.3750	0.000	1	124.3750	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H)	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H){1|C<2>,1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(CH3)2	125.4320	0.000	1	125.4320	0.000	1	125.4320	0.000	1	125.4320	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:O-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(OC)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]H){1|O<1>,2|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(OC){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.1490	0.000	1	121.1490	0.000	1	121.1490	0.000	1	121.1490	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5])(H)2	126.4110	0.000	1	126.4110	0.000	1	126.4110	0.000	1	126.7125	0.182	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[6a]-3:C[5]-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CHH)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CHH){3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]O){4|C<3>,4|H<1>}	C(C[5]C[5]2)(H)2	127.0140	0.000	1	127.0140	0.000	1	127.0140	0.000	1	126.7125	0.182	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	120.9560	0.000	1	120.9560	0.000	1	120.9560	0.000	1	123.5560	8.091	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]2)(CCH)(H)	123.1180	0.000	1	123.1180	0.000	1	123.1180	0.000	1	123.5560	8.091	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(CCH)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH){1|O<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)(CCH){1|S<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(CCH)(H)	126.5940	0.000	1	126.5940	0.000	1	126.5940	0.000	1	123.5560	8.091	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:3:4:	3:3:1:	C[5]-4:P[5]-4:C-3:	C[5a]-3:C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5a]C[5]C)(P[5]C[5]CS)(CC[6a]H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(C[5]P[5]C)(CH3)	C(C[5]C[5]P[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5a]C[5]C)(P[5]C[5]CS)(CC[6a]H){1|C<4>,1|N<3>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(C[5]P[5]C)(CH3){1|C<4>,1|S<1>,2|H<1>,3|C<3>}	C(C[5]C[5]P[5])(C[6a]C[6a]2)(H)	120.4610	0.000	1	120.4610	0.000	1	120.4610	0.000	1	120.4610	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5,6,6]-3:C[5]-3:C-4:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO)	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO){1|S<2>,2|C<3>}	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<2>}	C(C[5]C[5]2)(OC)(H)	132.3600	0.000	1	132.3600	0.000	1	132.3600	0.000	1	130.5741	3.896	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|H<1>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5]2)(OC)(H)	132.5370	0.693	2	130.2765	3.931	6	130.2765	3.931	6	130.5741	3.896	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|O<2>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]2)(OC)(H)	129.4835	0.045	2	130.2765	3.931	6	130.2765	3.931	6	130.5741	3.896	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|S<2>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C(C[5]C[5]2)(OC)(H)	128.8090	1.841	2	130.2765	3.931	6	130.2765	3.931	6	130.5741	3.896	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.6943	0.720	3	121.6943	0.518	3	121.6943	0.518	3	121.6943	0.518	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H){2|C<4>,2|H<1>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	124.3830	0.000	1	124.3830	0.000	1	124.3830	0.000	1	124.3830	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH)	C[5](N[5]C[6a]O[5])(C[5]C[5]C)(CF3)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH){1|C<3>}	C[5](N[5]C[6a]O[5])(C[5]C[5]C)(CF3)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2)(CH3)(H)	126.1720	0.000	1	126.1720	0.000	1	126.1720	0.000	1	126.1720	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CHH)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CHH){1|H<1>}	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO){1|C<3>,1|C<4>}	C(C[5]C[5]2)(H)2	126.3650	0.000	1	126.3650	0.000	1	126.3650	0.000	1	126.3650	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:3:	3:2:2:	P[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-3:O-2:O-2:	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	C(C[5]C[5]P[5])(OB)(OC)	124.6560	0.000	1	124.6560	0.000	1	124.5120	0.041	2	124.5120	0.041	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:3:	3:2:2:	P[5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[5]-3:O-2:O-2:	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	C(C[5]C[5]P[5])(OB)(OC)	124.3680	0.000	1	124.3680	0.000	1	124.5120	0.041	2	124.5120	0.041	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:4:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	127.1270	0.000	1	127.1270	0.000	1	126.1343	1.299	3	126.1343	1.299	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:4:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	125.6380	1.058	2	125.6380	1.119	2	126.1343	1.299	3	126.1343	1.299	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:4:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:Si-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(SiC3)(CN)	125.4495	0.156	2	125.4495	0.024	2	125.6307	0.111	3	125.6307	0.111	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:3:4:4:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:Si-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(SiC3)(CN)	125.9930	0.000	1	125.9930	0.000	1	125.6307	0.111	3	125.6307	0.111	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:1:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[4,5]C[4]2N[5])(C[5]C[5]HH)(CHH)	C[5](C[5]C[4,5]C)(C[5]N[5]HH)(H)2	C(C[5]C[4,5]C[5])(H)2	C[5](C[4,5]C[4]2N[5])(C[5]C[5]HH)(CHH){1|C<4>,1|N<3>,6|H<1>}	C[5](C[5]C[4,5]C)(C[5]N[5]HH)(H)2{3|C<4>}	C(C[5]C[4,5]C[5])(H)2	127.1330	0.000	1	127.1330	0.000	1	127.1330	0.000	1	127.0773	0.775	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5]C)(C[5]O[5]HH)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CHH){1|C<4>,1|N<3>,2|H<1>,2|O<1>}	C[5](C[5]C[5,5]C)(C[5]O[5]HH)(H)2{2|C<3>}	C(C[5]C[5,5]C[5])(H)2	128.3360	0.000	1	128.3360	0.000	1	127.5523	1.036	3	127.0773	0.775	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CHH){1|C<4>,1|N<2>,1|N<3>,1|O<1>,4|H<1>}	C[5](C[5]C[5,5]C)(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5])(H)2	127.1605	1.073	2	127.1605	1.151	2	127.5523	1.036	3	127.0773	0.775	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CHH){3|H<1>,5|C<3>}	C[5](C[5]C[5,6]C)(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,6]C[5])(H)2	126.3370	0.171	2	126.3370	0.029	2	126.3370	0.029	2	127.0773	0.775	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	124.7090	1.245	2	124.7090	1.549	2	124.7090	1.549	2	127.2127	2.885	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]H){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C[5](C[5]C[5,6]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	127.9280	0.950	7	127.9280	0.902	7	127.9280	0.902	7	127.2127	2.885	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:2:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C-3:O-2:	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6,6]C)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO){1|O<2>,4|C<4>,4|H<1>}	C[5](C[5]C[5,6,6]C)(C[5]N[5,6]HH)(H)2{3|C<4>}	C(C[5]C[5,6,6]C[5])(CCO)(OH)	121.5440	0.000	1	121.5440	0.000	1	121.5440	0.000	1	121.5440	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:2:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C-4:N[5]-2:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CHH)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CHH){1|H<1>}	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2)(H)2	126.2330	0.000	1	126.2330	0.000	1	126.5135	0.157	2	126.5135	0.157	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:2:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:C-4:N[5]-2:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]N[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO){2|H<1>}	C(C[5]C[5]2)(H)2	126.7940	0.000	1	126.7940	0.000	1	126.5135	0.157	2	126.5135	0.157	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CHH){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	123.5110	1.084	3	123.5110	1.175	3	123.5110	1.175	3	124.3221	1.457	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CC)(CHH)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CC)(CHH){2|C<3>,2|H<1>,2|O<2>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(C[5]C[5]C)(H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	124.3390	0.000	1	124.3390	0.000	1	124.3732	1.587	4	124.3221	1.457	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(CHH)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(CHH){1|O<2>,2|C<3>,3|H<1>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>}	C(C[5]C[5]2)(H)2	123.5535	0.784	2	123.5535	0.615	2	124.3732	1.587	4	124.3221	1.457	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(CHH)	C[5](N[5a]C[5a,6a]C[5a])(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(CHH){2|C<3>,2|H<1>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]O[5]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C(C[5]C[5]2)(H)2	126.0470	0.000	1	126.0470	0.000	1	124.3732	1.587	4	124.3221	1.457	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[6a]C[5]H)(C[5]O[5]CH)(CHH)	C[5](N[6a]C[5a,6a]C[6a])(C[5]O[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[6a]C[5]H)(C[5]O[5]CH)(CHH){2|C<3>,2|H<1>}	C[5](N[6a]C[5a,6a]C[6a])(C[5]O[5]HH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C(C[5]C[5]2)(H)2	125.4365	0.269	2	125.4365	0.073	2	125.4365	0.073	2	124.3221	1.457	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)(H){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2)(CCH)(H)	126.3040	0.000	1	126.3040	0.000	1	126.3040	0.000	1	126.3040	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:2:	C[5]-4:S[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-3:C[6a]-3:O-2:	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]S[5]C)(H)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]S[5]C)(H){2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	127.4070	0.000	1	127.4070	0.000	1	127.4070	0.000	1	127.4070	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.4910	0.000	1	123.4910	0.000	1	123.4910	0.000	1	123.4910	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:2:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(C[5]C[5]C)(OH){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	127.3350	0.000	1	127.3350	0.000	1	127.3350	0.000	1	127.3350	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:3:	3:2:1:	P[5]-4:C[5]-4:C-3:	B[5]-3:C[6]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO)	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO){1|H<1>,3|C<4>,5|C<3>}	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO){3|C<3>,4|C<4>,5|H<1>}	C(C[5]C[5]P[5])(OC)(O)	125.7770	0.000	1	125.7770	0.000	1	125.7770	0.000	1	125.7770	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:3:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(CH3){1|S<4>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	128.7900	0.000	1	128.7900	0.000	1	128.7900	0.000	1	128.7900	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:4:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH)	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(CH3)(H)	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5])(H)2	127.7930	0.000	1	127.7930	0.000	1	127.7930	0.000	1	127.7930	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)	C[5](C[5]C[5,6]C)(C[5]N[5]HH)(CH3)(H)	C(C[5]C[5,6]C[5])(CN)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH){1|S<4>,2|C<4>,6|H<1>}	C[5](C[5]C[5,6]C)(C[5]N[5]HH)(CH3)(H){1|S<4>,2|C<4>}	C(C[5]C[5,6]C[5])(CN)(H)	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CC[6a]H)	C[5](C[5]C[5,6]C)(C[5]O[5]HH)(CHHO)(H)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CC[6a]H){2|C<4>,6|H<1>}	C[5](C[5]C[5,6]C)(C[5]O[5]HH)(CHHO)(H){2|C<4>}	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(H)	122.9120	0.000	1	122.9120	0.000	1	122.9120	0.000	1	122.9120	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3x5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CHH)	C[5](C[5]C[3x5,6]HH)(C[5]C[3x5,6]C)(H)2	C(C[5]C[3x5,6]C[5])(H)2	C[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CHH){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[5](C[5]C[3x5,6]HH)(C[5]C[3x5,6]C)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5,6]C[5])(H)2	126.3760	0.000	1	126.3760	0.000	1	126.3760	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]C)(H)2	C(C[5]C[5,5,6]C[5])(H)2	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CHH){1|C<3>,1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]C)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5])(H)2	127.8440	0.000	1	127.8440	0.000	1	127.8440	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CHH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]C)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(H)2	127.8050	0.000	1	127.8050	0.000	1	127.8050	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]2C)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]2C)(C[5]C[5]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5])(H)2	124.5780	0.000	1	124.5780	0.000	1	125.1690	0.699	2	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5])(H)2	125.7600	0.000	1	125.7600	0.000	1	125.1690	0.699	2	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]O)(C[5]C[5,3x6]HH)(CHH)	C[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]C)(H)2	C(C[5]C[5,6,6]C[5])(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]O)(C[5]C[5,3x6]HH)(CHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]C)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5,6,6]C[5])(H)2	126.9350	0.000	1	126.9350	0.000	1	126.9350	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:Cl-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(Cl)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(Cl)(H)	128.6890	0.000	1	128.6890	0.000	1	128.6890	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]HH)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2{1|O<1>,3|H<1>,5|C<4>}	C(C[5]C[5,6]C[5])(H)2	125.5293	0.187	3	125.5293	0.035	3	126.2180	1.476	8	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2{1|C<3>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.4950	1.915	2	125.4950	3.667	2	126.2180	1.476	8	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.3375	0.045	2	127.3887	0.009	3	126.2180	1.476	8	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(H)2{1|O<2>,1|S<4>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.4910	0.000	1	127.3887	0.009	3	126.2180	1.476	8	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5,6,6]HH)(CHH){2|H<1>,2|O<2>,3|C<4>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.3620	0.000	1	126.3620	0.000	1	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.5370	0.626	2	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<3>,1|O<1>,4|C<4>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<1>,2|H<1>,5|C<4>}	C(C[5]C[5,6]C[5])(H)2	127.4060	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.3160	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.3130	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.9395	0.498	4	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.8560	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|C<3>,3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.9107	0.489	3	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.3320	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.5070	0.000	1	126.7529	0.494	15	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CHH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(H)2{1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.9303	0.417	3	127.9303	0.174	3	126.9183	0.614	19	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.5367	0.954	3	126.5367	0.910	3	125.7407	2.612	15	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.3180	0.000	1	125.3180	0.000	1	125.7407	2.612	15	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|H<1>,1|N<3>,3|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]C)(H)2{1|N<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.1120	0.000	2	127.1120	0.000	2	125.7407	2.612	15	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|N<3>,2|C<4>,2|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]C)(H)2{1|N<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	127.4760	0.000	3	127.4760	0.000	3	125.7407	2.612	15	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH){1|N<3>,2|C<4>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]C)(H)2{1|Si<4>,1|N<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.0885	0.836	6	124.0885	0.700	6	125.7407	2.612	15	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(H)2	125.0510	0.000	1	125.0510	0.000	1	125.0510	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	125.8557	0.445	3	125.8363	0.133	4	125.8363	0.133	4	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2{4|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	125.7780	0.000	1	125.8363	0.133	4	125.8363	0.133	4	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHH){2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(H)2{1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2)(H)2	126.0550	0.000	1	126.0550	0.000	1	125.6130	0.238	3	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)2(CHH){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(H)2{1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(H)2	125.0890	0.000	1	125.0890	0.000	1	125.6130	0.238	3	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CHH)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)2(CHH){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(H)2	125.6950	0.000	1	125.6950	0.000	1	125.6130	0.238	3	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]O[6])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6,6]C[5,6]C[6,6]O[6])(C[5]C[5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	125.3780	0.000	1	125.3780	0.000	1	125.3780	0.000	1	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2{1|C<4>,1|O<2>,1|S<2>,4|H<1>}	C(C[5]C[5]2)(H)2	125.9410	0.083	2	125.7950	0.102	4	125.7200	0.423	6	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2{1|C<4>,2|O<2>,4|H<1>}	C(C[5]C[5]2)(H)2	125.9750	0.000	1	125.7950	0.102	4	125.7200	0.423	6	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	125.3230	0.000	1	125.7950	0.102	4	125.7200	0.423	6	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	126.5040	0.000	1	126.5040	0.000	1	125.7200	0.423	6	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]HH)(CHH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	124.6360	0.000	1	124.6360	0.000	1	125.7200	0.423	6	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CHH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.8290	0.000	1	125.8290	0.000	1	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(H)2	125.0933	1.495	3	125.0933	2.235	3	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2)(H)2	124.8920	0.000	1	125.5990	1.000	2	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	126.3060	0.000	1	125.5990	1.000	2	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HP)(CHH)	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HP)(CHH){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2{1|C<3>,1|P<4>,2|H<1>}	C(C[5]C[5]2)(H)2	124.7750	0.000	1	124.7750	0.000	1	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2)(H)2	128.0200	0.000	2	128.0200	0.000	2	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHH)	C[5](C[5]C[5]ClN)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)2(CHH){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]C[5]ClN)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	125.1160	0.000	1	125.1160	0.000	1	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHH)	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)2(CHH){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	125.6190	0.000	1	125.6190	0.000	1	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)2(CHH){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	125.7900	0.000	1	125.9020	0.025	2	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)2(CHH){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(H)2{1|Cl<1>,1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	126.0140	0.000	1	125.9020	0.025	2	125.8201	1.541	13	126.1803	1.501	77	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(COs)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(COs)(H)	126.9940	0.000	1	126.9940	0.000	1	126.9940	0.000	1	122.0551	6.738	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|H<1>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2)(OC)(H)	119.3610	0.406	2	119.3610	0.165	2	121.2320	2.394	6	122.0551	6.738	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](C[5,6]N[5,6]C[6]O)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|O<2>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]O)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2)(OC)(H)	122.4185	0.165	2	122.4185	0.027	2	121.2320	2.394	6	122.0551	6.738	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](C[5,6]N[5,6]C[6]S)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|S<2>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]S)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2)(OC)(H)	121.9165	1.012	2	121.9165	1.024	2	121.2320	2.394	6	122.0551	6.738	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[3,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]C)(H)2	C(C[5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]H){2|C<3>,3|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[3,5]C[5])(C[6a]C[6a]2)(H)	126.6600	0.000	1	126.6600	0.000	1	126.6600	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]ClH)(C[5]C[5,5,6]C)(H)2	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(C[5]C[5]HH)(CC[6a]H){1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]ClH)(C[5]C[5,5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(H)	129.7130	0.000	1	129.7130	0.000	1	129.7130	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|N<3>,2|H<1>,5|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5]C[5])(COO)(H)	127.3660	0.000	1	127.3660	0.000	1	127.3660	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	129.1275	1.362	4	129.1275	1.854	4	128.7914	1.955	5	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(H)	127.4470	0.000	1	127.4470	0.000	1	128.7914	1.955	5	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(COO)(H)	127.8770	0.000	1	127.8770	0.000	1	123.5063	15.087	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCH){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]C)(H)2{1|Os<9>,2|C<4>}	C(C[5]C[5,6]C[5])(COO)(H)	121.3210	1.233	2	121.3210	1.521	2	123.5063	15.087	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5,6]C[5])(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[6a]C[6a]N[6a])(C[5]C[5,6]C[5])(H)	128.7200	0.000	1	128.7200	0.000	1	128.7200	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[3x5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CC[6a]H)	C[5](C[3x5]C[5,5]2O[5])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CC[6a]H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[3x5]C[5,5]2O[5])(C[5]C[5]C)(H)2{4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	122.6640	0.539	2	122.6640	0.290	2	122.6640	0.290	2	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CC[6a]H)	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CC[6a]H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[5,6]2O[5])(C[5]C[5]C)(H)2{4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	122.4180	0.000	1	122.4180	0.000	1	122.4180	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CC[6a]H)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CC[6a]H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.6110	0.386	2	128.6110	0.149	2	129.2320	1.231	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CC[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CC[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(H)2{1|O<2>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.4740	0.000	1	130.4740	0.000	1	129.2320	1.231	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CC[6a]H)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CC[6a]H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.9220	0.000	1	128.9220	0.000	1	129.7267	1.205	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.9770	0.000	1	130.9770	0.000	1	129.7267	1.205	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	129.2810	0.000	1	129.2810	0.000	1	129.7267	1.205	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)2(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)2(H)	C[5](C[5]C[5]HH)2(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{4|H<1>}	C(C[5]C[5]2)2(H)	125.9180	3.697	2	125.9180	13.666	2	125.9180	13.666	2	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	123.7447	0.437	3	123.7447	0.191	3	123.7447	0.191	3	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5,5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(CC[6a]H){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|N<3>,1|O<2>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.7140	0.000	1	130.7140	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.3630	0.000	1	129.3630	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.0470	0.000	1	129.0470	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.0990	0.000	1	130.0990	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	130.1870	0.612	3	129.6910	1.234	4	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){4|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.2030	0.000	1	129.6910	1.234	4	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]O[5]HO)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]H){1|H<1>,1|O<2>}	C[5](C[5]O[5]HO)(C[5]C[5]C)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	125.7047	0.310	3	125.7047	0.096	3	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)2(CC[6a]H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)2(CC[6a]H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.9930	0.000	1	123.9930	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)2(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)2(CC[6a]H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	128.2530	0.000	1	128.2530	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H){2|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)2{1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.4900	0.000	1	129.4900	0.000	1	128.3455	4.810	14	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]I)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]I){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	126.6460	0.000	1	126.6460	0.000	1	126.6460	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	P[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](P[5]C[6a]O[5]Mo)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]O[5]HH)(C[5]P[5]C)(H)2	C(C[5]C[5]P[5])(C[6a]C[6a]2)(H)	C[5](P[5]C[6a]O[5]Mo)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]P[5]C)(H)2{1|Mo<6>,1|C<3>}	C(C[5]C[5]P[5])(C[6a]C[6a]2)(H)	130.5630	0.000	1	130.5630	0.000	1	130.5630	0.000	1	127.3494	8.439	42	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	122.0570	0.000	1	122.0570	0.000	1	122.0570	0.000	1	122.0570	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]B[5])	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]B[5]){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	126.7500	0.000	1	126.7500	0.000	1	126.7500	0.000	1	126.9530	3.769	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	124.1680	0.000	1	124.1680	0.000	1	126.1435	7.805	2	126.9530	3.769	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	128.1190	0.000	1	128.1190	0.000	1	126.1435	7.805	2	126.9530	3.769	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]2){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	126.4050	0.000	1	126.4050	0.000	1	127.8640	4.257	2	126.9530	3.769	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]2){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|S<4>,3|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	129.3230	0.000	1	129.3230	0.000	1	127.8640	4.257	2	126.9530	3.769	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C)	C[5](C[5]C[5]SS)(C[5]C[5]C)(H)2	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C){2|H<1>,2|S<4>}	C[5](C[5]C[5]SS)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	124.4750	0.000	1	124.4750	0.000	1	124.4750	0.000	1	125.9610	11.616	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	123.5480	0.000	1	123.5480	0.000	1	123.5480	0.000	1	125.9610	11.616	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:4:	P[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:P-4:	C[5](P[5]C[6a]O[5]Mo)(C[5]C[5]HH)(CC[6a]P)	C[5](C[5]O[5]HH)(C[5]P[5]C)(H)2	C(C[5]C[5]P[5])(C[6a]C[6a]2)(PC[6a]MoH)	C[5](P[5]C[6a]O[5]Mo)(C[5]C[5]HH)(CC[6a]P){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(C[5]P[5]C)(H)2{1|Mo<6>,1|C<3>}	C(C[5]C[5]P[5])(C[6a]C[6a]2)(PC[6a]MoH)	129.8600	0.000	1	129.8600	0.000	1	129.8600	0.000	1	125.9610	11.616	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]C)(H)2	C(C[5]C[4,5]C[5])(CH3)(H)	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCH){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[4,5]CH)(C[5]C[4,5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[4,5]C[5])(CH3)(H)	125.7490	0.000	1	125.7490	0.000	1	125.7490	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{1|C<4>,1|N<3>,2|C<3>}	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	127.1870	0.000	1	127.1870	0.000	1	127.5550	0.271	2	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(CCHH)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5])(CCHH)(H)	127.9230	0.000	1	127.9230	0.000	1	127.5550	0.271	2	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CCH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(H)	127.2490	0.000	1	127.2490	0.000	1	127.2490	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CH3)(H)	123.0635	2.143	2	122.6160	1.431	5	123.2707	3.716	6	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CH3)(H)	122.3177	0.481	3	122.6160	1.431	5	123.2707	3.716	6	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5,6]HN)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5]C[5,6]HN)(C[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CCHH)(H)	126.5440	0.000	1	126.5440	0.000	1	123.2707	3.716	6	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:S-4:I-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(SC3)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CIS){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(SC3)(I)	126.4680	0.000	1	126.4680	0.000	1	126.4680	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5])(SiC3)(H)	128.0120	0.287	2	128.0120	0.082	2	128.0120	0.082	2	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH)	C[5](N[5]C[5,6]CC)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]2H)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>,4|C<4>}	C[5](N[5]C[5,6]CC)(C[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)(H)	119.8870	0.000	2	119.8870	0.000	2	119.8870	0.000	2	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:F-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHN)(F)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2)(CCHN)(F)	125.1320	0.000	1	125.1320	0.000	1	125.1320	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CH3)(H)	125.9907	0.199	3	125.9907	0.040	3	125.9899	0.898	8	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CCHN)(H)	125.3110	0.000	1	125.3110	0.000	1	125.9899	0.898	8	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	126.0270	0.000	1	126.0270	0.000	1	125.9899	0.898	8	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH)	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCH){2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(H)2{2|H<1>,4|C<3>}	C(C[5]C[5]2)(CHHN)(H)	127.3280	0.000	1	127.3280	0.000	1	125.9899	0.898	8	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)2(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HH)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{4|H<1>}	C(C[5]C[5]2)(CCHH)(H)	125.6405	1.927	2	125.6405	3.713	2	125.9899	0.898	8	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<2>,1|H<1>,2|C<4>}	C(C[5]C[5]2)(SiC3)(H)	127.8280	0.000	1	127.8280	0.000	1	127.8280	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](N[5]C[5]HS)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|S<4>,3|H<1>}	C[5](N[5]C[5]HS)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	121.7780	0.000	1	121.7780	0.000	1	121.7780	0.000	1	125.1021	6.416	26	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5])(CH3)(OC)	124.5520	0.000	1	124.5520	0.000	1	124.5520	0.000	1	126.6840	9.091	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:O-2:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(OS)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2)(CH3)(OS)	128.8160	0.000	1	128.8160	0.000	1	128.8160	0.000	1	126.6840	9.091	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(COO)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]C)(H)2{1|Os<9>,2|C<4>}	C(C[5]C[5,6]C[5])(CCHH)(COO)	121.0660	0.000	1	121.0660	0.000	1	121.0660	0.000	1	124.6213	7.757	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CC[6a]HH)(COO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC){1|C<3>,1|H<1>,1|N<2>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(H)2{1|N<2>,2|C<2>,2|C<3>}	C(C[5]C[5]2)(CC[6a]HH)(COO)	126.8225	0.473	2	126.8225	0.224	2	126.8225	0.224	2	124.6213	7.757	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2)(CH3)(CCO)	123.7740	0.000	1	123.7740	0.000	1	123.7740	0.000	1	124.6213	7.757	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CCC){3|H<1>,4|C<4>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5])(CCHH)(CH3)	128.1740	0.000	1	128.1740	0.000	1	126.5830	2.230	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5])(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5])(CH3)2	125.7875	0.814	2	125.7875	0.662	2	126.5830	2.230	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]C)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CH3)2	126.3885	0.064	2	126.9445	0.414	4	126.9445	0.414	4	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5])(CH3)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,5,6]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]C)(H)2{1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5,6]C[5])(CH3)2	127.5005	0.037	2	126.9445	0.414	4	126.9445	0.414	4	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC){2|C<4>,2|H<1>,2|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2)(CCHH)(CH3)	125.0940	0.000	1	125.0940	0.000	1	125.0940	0.000	1	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5,6]C[5,5]C[5,6]C[6,6])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6,6])(C[5]C[5]C)(H)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(CH3)2	125.8600	0.000	1	125.8600	0.000	1	125.1497	0.406	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(CH3)2	124.6270	0.000	1	124.6270	0.000	1	125.1497	0.406	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2)(CH3)2	124.9620	0.000	1	124.9620	0.000	1	125.1497	0.406	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2)(CH3)2	125.4600	0.000	1	125.8040	0.163	3	125.8040	0.163	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CH3)2	126.2490	0.000	1	125.8040	0.163	3	125.8040	0.163	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]C)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2)(CH3)2	125.7030	0.000	1	125.8040	0.163	3	125.8040	0.163	3	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2)(CCHH)(CH3)	123.3560	0.578	4	123.3560	0.334	4	123.1287	0.209	9	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	122.9087	0.300	4	122.9087	0.090	4	123.1287	0.209	9	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]HO)(C[5]C[5]C)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]C[5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	123.0990	0.000	1	123.0990	0.000	1	123.1287	0.209	9	124.9409	2.937	23	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]C)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	125.8840	3.767	2	125.8840	14.194	2	125.8840	14.194	2	125.5042	5.345	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:Br-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	125.9200	0.000	1	125.9200	0.000	1	125.9200	0.000	1	125.5042	5.345	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	124.3290	0.000	1	124.3290	0.000	1	124.3290	0.000	1	125.5042	5.345	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OC)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OC)(H){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.5420	0.000	1	125.5420	0.000	1	125.3682	0.349	6	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OH)(H){3|H<1>,3|O<2>,4|C<4>}	C(C[5]C[5,6]C[5])(H)2	124.5130	0.000	1	125.1123	0.244	4	125.3682	0.349	6	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH)	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OH)(H){2|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.3120	0.355	3	125.1123	0.244	4	125.3682	0.349	6	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,3x6]HO)(CHH)	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OC)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,3x6]HO)(CHH){3|C<4>,4|H<1>}	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]C[5,6]C)(OC)(H){3|H<1>,3|O<2>,4|C<4>}	C(C[5]C[5,6]C[5])(H)2	126.2180	0.000	1	126.2180	0.000	1	125.3682	0.349	6	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HO)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(OC[6])(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]HO)(CHH){3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(OC[6])(H){1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.2170	0.000	1	125.2170	0.000	1	126.0730	1.465	2	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HO)(CHH)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HO)(CHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]C)(OH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.9290	0.000	1	126.9290	0.000	1	126.0730	1.465	2	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OC)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OC)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.0980	0.000	1	125.6020	0.508	2	125.2045	0.435	8	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OC)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OC)(H){1|O<1>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	126.1060	0.000	1	125.6020	0.508	2	125.2045	0.435	8	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(H)2	125.1822	0.661	5	125.0720	0.423	6	125.2045	0.435	8	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HO)(CHH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]C)(OH)(H){4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5])(H)2	124.5210	0.000	1	125.0720	0.423	6	125.2045	0.435	8	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6,6a]O)(C[5]C[5,6]HO)(CHH)	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6,6]C[6,6a]O)(C[5]C[5,6]HO)(CHH){1|C<4>,2|O<2>,3|C<3>}	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]C[5,6]C)(OH)(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>}	C(C[5]C[5,6]C[5])(H)2	125.5050	0.093	2	125.5050	0.009	2	125.5050	0.009	2	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[3,5,5]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[3,5,5]HO)(C[5]C[5,5]CH)(CHH)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[3,5,5]HO)(C[5]C[5,5]CH)(CHH){1|H<1>,3|C<4>}	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(C[5]C[5]C)(OC)(H){4|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	124.2780	0.000	1	124.2780	0.000	1	124.2780	0.000	1	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	126.8560	0.000	1	126.8560	0.000	1	126.8560	0.000	1	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHH)	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHH){2|C<3>,2|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.6600	0.000	1	125.6600	0.000	1	125.4067	0.048	3	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.2800	0.000	2	125.2800	0.000	2	125.4067	0.048	3	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CHH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(H)2	124.8770	0.359	2	124.8770	0.129	2	124.8770	0.129	2	125.3644	0.484	25	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,3x6]-4:C[5]-3:O-2:H-1:	C[5]-3:O-2:H-1:	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO)	C[5](C[5,3x6]N[5,6,6]C[6,6]S[6,6])(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO){1|S<2>,2|C<3>}	C[5](C[5,3x6]N[5,6,6]C[6,6]S[6,6])(C[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	C(C[5]C[5]2)(OC)(H)	117.5060	0.000	1	117.5060	0.000	1	117.5060	0.000	1	117.5060	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]C)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]C)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5])(COO)(H)	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CC[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CC[6a]H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.3280	0.000	1	121.3280	0.000	1	121.3280	0.000	1	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.2830	0.000	1	121.2830	0.000	1	122.1895	1.643	2	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[6a]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H){2|C<4>,5|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(H)	123.0960	0.000	1	123.0960	0.000	1	122.1895	1.643	2	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(OC)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5]2)(CCH)(H)	128.6370	0.000	1	128.6370	0.000	1	128.6370	0.000	1	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(OC)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	122.2140	0.000	1	122.2140	0.000	1	122.2140	0.000	1	123.4560	7.657	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(OH)(H)	C(C[5]C[5,6]C[5])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(OH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5])(CCHH)(H)	121.6505	0.319	2	121.6505	0.102	2	121.6505	0.102	2	123.1985	2.715	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(OC)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2)(CCCH)(H)	122.7495	0.450	2	122.7495	0.203	2	123.9725	2.095	4	123.1985	2.715	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	124.9730	0.000	1	124.9730	0.000	1	123.9725	2.095	4	123.1985	2.715	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(OC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(H)	125.4180	0.000	1	125.4180	0.000	1	123.9725	2.095	4	123.1985	2.715	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2Fe)(C[5]C[5]2)(H)	124.5495	1.554	2	124.5495	2.413	2	124.5495	2.413	2	124.5495	2.413	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:2:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-2:O-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CC)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(CC[6a]H){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CC)(OH){1|C<3>,3|C<4>,5|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6a]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(C[6a]C[6a]2)(H){1|O<2>,4|H<1>,5|C<3>}	C(C[5]C[5,6]C[5])(H)2	124.6100	0.000	1	124.6100	0.000	1	125.5290	0.740	3	126.1097	1.625	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C[6a]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(CHH){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]C)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5])(H)2	125.9885	0.462	2	125.9885	0.213	2	125.5290	0.740	3	126.1097	1.625	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCH)(H){3|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	124.5390	0.000	1	124.5390	0.000	1	126.4000	2.001	6	126.1097	1.625	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|S<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	126.7722	1.209	5	126.7722	1.462	5	126.4000	2.001	6	126.1097	1.625	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH){2|C<4>,2|H<1>,2|N<3>,2|O<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C)(CCH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5])(CCH)(H)	123.6400	0.000	1	123.6400	0.000	1	123.6400	0.000	1	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2)(CCH)(H)	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(NCS)(H)	129.1600	0.000	1	129.1600	0.000	1	129.1600	0.000	1	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	127.5370	0.000	1	127.5370	0.000	1	127.5370	0.000	1	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.8300	0.000	1	123.8300	0.000	1	125.2947	5.511	6	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	124.4520	0.567	3	124.4520	0.322	3	125.2947	5.511	6	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	124.5830	0.000	1	124.5830	0.000	1	125.2947	5.511	6	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)2(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)2(CC[6a]H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	129.9990	0.000	1	129.9990	0.000	1	125.2947	5.511	6	125.4410	6.554	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]B[5])	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]B[5]){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	125.4430	0.000	1	125.4430	0.000	1	125.4430	0.000	1	125.4430	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CB[5]C){2|H<1>,2|S<4>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H){2|H<1>,2|S<4>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	127.2190	0.000	1	127.2190	0.000	1	127.2190	0.000	1	126.5500	0.895	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCC)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	125.8810	0.000	1	125.8810	0.000	1	125.8810	0.000	1	126.5500	0.895	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H)	C(C[5]C[5]2)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H){4|H<1>}	C(C[5]C[5]2)(CCHN)(H)	126.6260	0.000	1	126.6260	0.000	1	129.5174	1.753	10	128.3848	5.961	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2)(CCCH)(H)	128.9525	1.623	2	128.9525	2.634	2	129.5174	1.753	10	128.3848	5.961	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|S<4>,3|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,3|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	130.1790	0.000	1	130.1790	0.000	1	129.5174	1.753	10	128.3848	5.961	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCH)(H){2|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	130.0773	0.604	6	130.0773	0.364	6	129.5174	1.753	10	128.3848	5.961	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCH){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]C[5]C)(H){2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2)(CH3)(H)	124.6093	0.289	3	124.6093	0.084	3	124.6093	0.084	3	128.3848	5.961	13	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CC3)(CN)	123.1635	0.504	2	123.1635	0.254	2	124.4200	4.863	3	124.4200	4.863	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(CN)	126.9330	0.000	1	126.9330	0.000	1	124.4200	4.863	3	124.4200	4.863	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(CCO)	127.1160	0.000	1	127.1160	0.000	1	127.1160	0.000	1	127.0700	0.004	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5])	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5]){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[5]C[5]2)	127.0240	0.000	1	127.0240	0.000	1	127.0240	0.000	1	127.0700	0.004	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)	128.6090	0.000	1	128.6090	0.000	1	128.6090	0.000	1	128.6090	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2{2|H<1>,3|C<3>}	C(C[5]C[5]2)(H)2	128.1620	0.000	1	128.1620	0.000	1	128.1620	0.000	1	127.2570	1.638	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CHH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO){4|H<1>}	C(C[5]C[5]2)(H)2	126.3520	0.000	1	126.3520	0.000	1	126.3520	0.000	1	127.2570	1.638	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-3:C-3:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]I)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]I){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	126.1840	0.000	1	126.1840	0.000	1	126.1840	0.000	1	126.1840	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:3:4:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]HH)(CHH)	C[5](C[5,6]C[6,6a]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]C)(CH3)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]HH)(CHH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5,6]C[6,6a]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]C)(CH3){1|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5]2)(H)2	124.8030	0.000	1	124.8030	0.000	1	124.8030	0.000	1	124.8030	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH)	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H)	C(C[5]C[3,5]C[5])(H)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(CHH){2|C<4>,3|H<1>}	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H){1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[3,5]C[5])(H)2	125.0360	0.000	1	125.0360	0.000	1	125.0360	0.000	1	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[3,5,5]HO)(C[5]C[5,5]CH)(CHH)	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[3,5,5]HO)(C[5]C[5,5]CH)(CHH){1|H<1>,3|C<4>}	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2)(H)2	126.6150	0.000	1	126.6150	0.000	1	126.6150	0.000	1	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2)(H)2	127.2240	0.000	1	127.2240	0.000	1	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	124.4930	0.000	1	124.4930	0.000	1	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	127.6360	0.000	1	127.6360	0.000	1	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHH){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	125.6840	0.000	1	125.6840	0.000	1	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(H)2	127.1860	0.000	1	127.1860	0.000	1	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(CHH)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(CHH){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2)(H)2	127.6300	0.407	2	127.6300	0.166	2	126.7833	1.523	7	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:P-4:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HP)(CHH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(PO3)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HP)(CHH){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(PO3)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]2)(H)2	125.8680	0.000	1	125.8680	0.000	1	125.8680	0.000	1	126.5002	1.362	10	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H){2|H<1>}	C(C[5]C[5]2)(CCH)(H)	133.1490	0.000	1	133.1490	0.000	1	133.1490	0.000	1	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	129.0100	0.000	1	129.0100	0.000	1	129.0100	0.000	1	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	122.1850	0.000	1	122.1850	0.000	1	122.8897	0.525	4	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.5050	0.000	1	123.5050	0.000	1	122.8897	0.525	4	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.5240	0.000	1	123.5240	0.000	1	122.8897	0.525	4	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CH)2(CC[6a]H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHHO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)2(CC[6a]H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHHO)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	122.3450	0.000	1	122.3450	0.000	1	122.8897	0.525	4	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){4|H<1>}	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	123.8370	0.000	1	123.8370	0.000	1	123.8370	0.000	1	125.3650	17.049	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5])	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5]){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	128.1040	0.000	1	128.1040	0.000	1	128.8380	1.434	3	126.5262	8.692	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:B[5]-3:C[5]-3:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]B[5])	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]B[5]){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H){2|H<1>}	C(C[6a]C[6a]2)(B[5]O[5]2)(C[5]C[5]2)	129.2050	1.435	2	129.2050	2.060	2	128.8380	1.434	3	126.5262	8.692	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	126.5980	0.000	1	126.5980	0.000	1	124.8075	6.412	2	126.5262	8.692	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	123.0170	0.000	1	123.0170	0.000	1	124.8075	6.412	2	126.5262	8.692	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]2){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H){4|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	123.0280	0.000	1	123.0280	0.000	1	123.0280	0.000	1	126.5262	8.692	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>,1|H<1>,1|S<4>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	126.8140	0.000	1	126.8140	0.000	1	126.8140	0.000	1	127.0837	0.944	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(CC[6a]C)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CC[6a]C)(CH3)	126.8120	0.000	1	126.8120	0.000	1	126.8120	0.000	1	127.0837	0.944	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	127.0840	0.000	1	127.0840	0.000	1	127.2190	1.500	4	127.0837	0.944	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	126.5605	1.227	2	126.5605	1.505	2	127.2190	1.500	4	127.0837	0.944	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]C){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	128.6710	0.000	1	128.6710	0.000	1	127.2190	1.500	4	127.0837	0.944	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH){1|C<3>,2|C<4>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	127.6745	1.063	2	127.6745	1.130	2	127.6745	1.130	2	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:F-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(H)	C(C[5]C[5]2)(CCHN)(F)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[5]C[5]2)(CCHN)(F)	125.1870	0.000	1	125.1870	0.000	1	125.1870	0.000	1	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(H)	127.0370	0.000	1	127.0370	0.000	1	127.0370	0.000	1	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:S-4:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H)	C(C[5]C[5]2)(SC[6a]OO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(SC[6a]OO)(H)	124.9620	0.000	1	124.9620	0.000	1	124.9620	0.000	1	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CHHO)(H)	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2)(SiC3)(H)	125.8890	0.000	2	125.8890	0.000	2	125.8890	0.000	2	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:Si[5]-4:C-3:	C[5]-4:C[5]-3:Si-4:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]SiH)(Si[5]C[5]CO)(CCH)	C[5](C[5]C[5]SiH)(C[5]Si[5]C)(SiC3)(H)	C(C[5]Si[5]C[5])(CSi2H)(H)	C[5](C[5]C[5]SiH)(Si[5]C[5]CO)(CCH){2|Si<4>,2|H<1>}	C[5](C[5]C[5]SiH)(C[5]Si[5]C)(SiC3)(H){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]Si[5]C[5])(CSi2H)(H)	127.5005	0.627	2	127.5005	0.393	2	127.5005	0.393	2	126.5904	1.417	9	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:Si-4:C-2:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC)	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(CH3)(H)	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(CH3)(H){1|C<3>,1|C<4>,1|S<4>}	C(C[5]C[5,5]C[5])(SiC3)(CN)	123.3595	0.288	2	123.3595	0.083	2	123.3595	0.083	2	124.7451	1.455	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:Si-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|C<4>}	C(C[5]C[5]2)(SiC3)(CN)	124.6623	0.337	3	124.6623	0.113	3	125.2994	0.818	5	124.7451	1.455	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:Si-4:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(SiC3)(CN)	126.2550	0.030	2	126.2550	0.001	2	125.2994	0.818	5	124.7451	1.455	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-3:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CH3)(COO)	131.2720	0.000	1	131.2720	0.000	1	131.2720	0.000	1	131.2720	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	130.5340	0.000	1	130.7388	0.024	5	130.0057	3.244	6	130.0057	3.244	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){4|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	130.7900	0.123	4	130.7388	0.024	5	130.0057	3.244	6	130.0057	3.244	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	126.3400	0.000	1	126.3400	0.000	1	130.0057	3.244	6	130.0057	3.244	6	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2)(H)	130.2114	1.195	7	130.2114	1.428	7	130.2114	1.428	7	130.2114	1.428	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	Si-4:C[5]-3:C-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C(SiC[6a]2C)(C[5]C[5]2)(CN)	128.1090	0.000	1	128.1090	0.000	1	128.1090	0.000	1	128.1090	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2)(H)2	127.7820	0.000	1	127.7820	0.000	1	127.7820	0.000	1	127.7820	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH)	C(C[5]C[5,6]C[5])(CHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,6]C[5])(CHO)(H)	127.4565	0.992	2	127.4565	0.984	2	127.4565	0.984	2	126.4867	3.314	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-3:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CC[6a]H)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CC[6a]H){2|H<1>}	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(H)	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	126.4867	3.314	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	C(C[5]C[5]2)(SiC3)(H)	124.7870	0.000	1	124.7870	0.000	1	124.7870	0.000	1	124.7870	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2)(H)	119.7830	0.000	1	119.7830	0.000	1	119.4504	0.589	7	119.4504	0.589	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:2:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH)	C(C[5]C[5]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2)(H)	119.3950	0.826	6	119.3950	0.682	6	119.4504	0.589	7	119.4504	0.589	7	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:3:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]2)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]2){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO){4|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	124.5020	0.000	1	124.5020	0.000	1	124.5020	0.000	1	124.5020	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CC)(CHH)	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3)	C(C[5]C[5]2)(H)2	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CC)(CHH){2|C<3>,2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3){1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2)(H)2	126.9480	0.000	1	126.9480	0.000	1	126.9480	0.000	1	126.9480	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:Br-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	128.2430	0.000	1	128.2430	0.000	1	128.2430	0.000	1	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	126.8873	0.580	3	126.8873	0.337	3	127.9262	2.304	6	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:Cl-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	128.9650	1.479	3	128.9650	2.186	3	127.9262	2.304	6	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	127.2850	1.104	4	127.2850	1.219	4	127.4249	0.613	8	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]2)(I)	127.4990	0.567	2	127.4990	0.322	2	127.4249	0.613	8	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	127.8950	0.000	1	127.8950	0.000	1	127.4249	0.613	8	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:I-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(I)	127.3660	0.000	1	127.3660	0.000	1	127.4249	0.613	8	127.6799	1.215	15	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	129.4280	0.000	1	129.4280	0.000	1	128.4860	1.775	2	128.4860	1.775	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-3:O-2:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	127.5440	0.000	1	127.5440	0.000	1	128.4860	1.775	2	128.4860	1.775	2	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2)	129.1990	0.000	1	129.1990	0.000	1	129.1990	0.000	1	129.1990	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:C-4:	B[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,1|S<4>}	C(B[5]O[5]2)(C[5]C[5]2)(CH3)	126.5760	0.000	1	126.5760	0.000	1	126.5760	0.000	1	126.5760	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]2H)(CHH)	C[5](C[5]C[5,6]O[5]O)(C[5]C[5,6]HO)(C[5]C[5,6]C)(H)	C(C[5]C[5,6]C[5])(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]2H)(CHH){1|C<3>,3|C<4>,3|H<1>,3|O<2>}	C[5](C[5]C[5,6]O[5]O)(C[5]C[5,6]HO)(C[5]C[5,6]C)(H){1|O<2>,7|C<4>}	C(C[5]C[5,6]C[5])(H)2	128.8220	0.000	1	128.8220	0.000	1	128.8220	0.000	1	127.1870	2.336	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CHH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2)(H)2	126.3695	0.814	2	126.3695	0.662	2	126.3695	0.662	2	127.1870	2.336	3	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C)(H){1|Si<4>,1|C<3>,1|O<2>,1|S<4>,5|H<1>}	C(C[5]C[5]2)(CCHH)(H)	130.4892	0.724	5	130.4892	0.524	5	130.4892	0.524	5	130.4892	0.524	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC)	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]O[5]H)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]HH)(CCC){2|C<4>,2|H<1>,2|O<2>}	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]O[5]H)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	125.0140	0.000	1	125.0140	0.000	1	125.0140	0.000	1	128.0700	3.860	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	128.4377	0.969	3	128.8340	1.255	4	128.8340	1.255	4	128.0700	3.860	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCC){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2)(CCHH)(CH3)	130.0230	0.000	1	128.8340	1.255	4	128.8340	1.255	4	128.0700	3.860	5	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:Br-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br)	C[5](C[6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br){1|C<4>,2|C<3>,4|H<1>}	C[5](C[6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	124.9330	0.000	1	124.9330	0.000	1	124.9330	0.000	1	124.9330	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	4:4:3:	4:4:3:2:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]2O)(C[5]O[5]HH)(CHH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]2C)(C[5]C[5]C)(OH)	C(C[5]C[5]2)(H)2	C[5](C[5]C[5]2O)(C[5]O[5]HH)(CHH){1|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]2C)(C[5]C[5]C)(OH){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]2)(H)2	126.3440	0.000	1	126.3440	0.000	1	126.3440	0.000	1	126.3440	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	6:4:3:	4:3:1:1:	3:3:4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:Si-4:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si)	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si){1|C<4>,5|B<6>,5|H<1>}	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2{6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	125.0827	0.385	3	125.0827	0.148	3	124.6165	0.968	4	124.6165	0.968	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	6:4:3:	4:3:1:1:	3:3:4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:C[6a]-3:Si-4:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si)	C[5](C[5]C[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]C)(H)2	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si){5|B<6>,6|H<1>}	C[5](C[5]C[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]C)(H)2{6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	123.2180	0.000	1	123.2180	0.000	1	124.6165	0.968	4	124.6165	0.968	4	125.8734	13.580	1970	125.9873	13.354	2743
818	474	930	0:SP2_SP2_SP3	C[5]	C[5]	C	6:4:3:	4:3:1:1:	3:4:4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-3:Si-4:Si-4:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CSi2)	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2	C(C[5]C[5x3,6x5,20x6]C[5])(SiC3)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CSi2){1|C<4>,5|B<6>,5|H<1>}	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2{6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5])(SiC3)2	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	125.8734	13.580	1970	125.9873	13.354	2743